From 17ad7382c4e11a21f035f5d14f986a68cd2abcfc Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 08:11:02 +0100
Subject: [PATCH 01/38] Improve commenting and formatting

---
 src/fortran/lib/mod_generator.f90 | 34 +++++++++++++++++++++++--------
 1 file changed, 26 insertions(+), 8 deletions(-)

diff --git a/src/fortran/lib/mod_generator.f90 b/src/fortran/lib/mod_generator.f90
index ccf07054..cd85e76a 100644
--- a/src/fortran/lib/mod_generator.f90
+++ b/src/fortran/lib/mod_generator.f90
@@ -5,8 +5,8 @@ module generator
   !! random structures from a host structure. The raffle generator uses
   !! distribution functions to determine the placement of atoms in the
   !! provided host structure.
-   use error_handling, only: stop_program
-   use constants, only: real12
+  use error_handling, only: stop_program
+  use constants, only: real12
   use misc_linalg, only: modu
   use misc_raffle, only: strip_null, set
   use rw_geom, only: basis_type
@@ -431,8 +431,15 @@ end subroutine generate
   module function generate_structure( &
        this, &
        basis_initial, &
-       placement_list, method_probab, verbose ) result(basis)
+       placement_list, method_probab, verbose &
+  ) result(basis)
     !! Generate a single random structure.
+    !!
+    !! This function generates a single random structure from a host structure
+    !! by placing atoms according to the ratio of placement methods.
+    !! The input host structure will already have all host and insert species
+    !! and atoms allocated. The placement list specifies the atoms in the
+    !! host structure to be replaced by insert atoms.
     implicit none
 
     ! Arguments
@@ -491,9 +498,7 @@ module function generate_structure( &
     !---------------------------------------------------------------------------
     placement_list_shuffled = placement_list
     call shuffle(placement_list_shuffled,1)
-    !! @note
-    !! NEED TO SORT OUT RANDOM SEED
-    !! @endnote
+
 
     !---------------------------------------------------------------------------
     ! generate species index list to add
@@ -520,12 +525,15 @@ module function generate_structure( &
 
 
     !---------------------------------------------------------------------------
-    ! place the atoms
+    ! place the atoms according to the method probabilities
     !---------------------------------------------------------------------------
     iplaced = 0
     void_ticker = 0
     viable = .false.
     placement_loop: do while (iplaced.lt.num_insert_atoms)
+       !------------------------------------------------------------------------
+       ! check if there are any viable gridpoints remaining
+       !------------------------------------------------------------------------
        if(viable)then
           if(allocated(gridpoint_viability)) &
                call update_gridpoints_and_viability( &
@@ -554,6 +562,10 @@ module function generate_structure( &
           end if
        end if
        viable = .false.
+       !------------------------------------------------------------------------
+       ! choose a placement method
+       ! call a random number and query the method probabilities
+       !------------------------------------------------------------------------
        call random_number(rtmp1)
        if(rtmp1.le.method_probab_(1)) then
           if(verbose.gt.0) write(*,*) "Add Atom Void"
@@ -573,7 +585,6 @@ module function generate_structure( &
                viable &
           )
           if(.not. viable) cycle placement_loop
-
        else if(rtmp1.le.method_probab_(3)) then
           if(verbose.gt.0) write(*,*) "Add Atom Walk"
           point = add_atom_walk( &
@@ -637,6 +648,10 @@ module function generate_structure( &
              method_probab_(5) = method_probab_(4)
           end if
        end if
+       !------------------------------------------------------------------------
+       ! check if the placement method returned a viable point
+       ! if not, cycle the loop
+       !------------------------------------------------------------------------
        if(.not. viable) then
           if(void_ticker.gt.10) &
                point = add_atom_void( this%grid, this%grid_offset, basis, &
@@ -644,6 +659,9 @@ module function generate_structure( &
           void_ticker = 0
           if(.not.viable) cycle placement_loop
        end if
+       !------------------------------------------------------------------------
+       ! place the atom and update the image atoms in the basis
+       !------------------------------------------------------------------------
        iplaced = iplaced + 1
        basis%spec(placement_list_shuffled(iplaced,1))%atom( &
             placement_list_shuffled(iplaced,2),:3) = point(:3)

From 902afc8057cd3e1667886a4864a3f049a6e8a0d6 Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 08:56:49 +0100
Subject: [PATCH 02/38] Add walk step size variables

---
 src/fortran/lib/mod_generator.f90 | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/fortran/lib/mod_generator.f90 b/src/fortran/lib/mod_generator.f90
index cd85e76a..90d9aa2d 100644
--- a/src/fortran/lib/mod_generator.f90
+++ b/src/fortran/lib/mod_generator.f90
@@ -64,6 +64,10 @@ module generator
     !! Distribution function container for the 2-, 3-, and 4-body interactions.
     integer :: max_attempts = 10000
     !! Limit for the number of attempts to place an atom.
+    real(real12) :: &
+         walk_step_size_coarse = 1._real12, &
+         walk_step_size_fine = 0.1_real12
+    !! Step size for the walk and grow methods.
     real(real12), dimension(5) :: method_probab
     !! Probability of each placement method.
     type(basis_type), dimension(:), allocatable :: structures

From 5634a9f50b55dfb2432a68b1d00f1f3ec31212a2 Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 08:57:09 +0100
Subject: [PATCH 03/38] Remove unused checks

---
 src/fortran/lib/mod_evaluator.f90 | 14 --------------
 1 file changed, 14 deletions(-)

diff --git a/src/fortran/lib/mod_evaluator.f90 b/src/fortran/lib/mod_evaluator.f90
index 518f89a6..abcdf1e3 100644
--- a/src/fortran/lib/mod_evaluator.f90
+++ b/src/fortran/lib/mod_evaluator.f90
@@ -338,13 +338,6 @@ function evaluate_3body_contributions( gvector_container, &
                              position_store ), &
                   dim = 2 &
              )
-             !!! THIS IS A TEMPORARY CHECK
-             !!! IF IT IS NEVER ENCOUNTERED, WE CAN REMOVE IT
-             !!! AND WHEN REMOVING, WE CAN MAKE ALL PROCEDURES HERE PURE
-             if(bin.eq.0)then
-                write(0,*) "Error: bin = 0, IF NOT TRIGGERED, WE CAN REMOVE THIS IF"
-                stop 1
-             end if
              output = output * &
                   gvector_container%total%df_3body( &
                        bin, &
@@ -404,13 +397,6 @@ function evaluate_4body_contributions( gvector_container, &
                   ), &
                   dim = 3 &
              )
-             !!! THIS IS A TEMPORARY CHECK
-             !!! IF IT IS NEVER ENCOUNTERED, WE CAN REMOVE IT
-             !!! AND WHEN REMOVING, WE CAN MAKE ALL PROCEDURES HERE PURE
-             if(bin.eq.0)then
-                write(0,*) "Error: bin = 0, IF NOT TRIGGERED, WE CAN REMOVE THIS IF"
-                stop 1
-             end if
              output = output * &
                   gvector_container%total%df_4body( &
                        bin, &

From 362f66cce83e5bd8ed53ad9b440bd046845a546a Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 08:57:48 +0100
Subject: [PATCH 04/38] Add comments

---
 src/fortran/lib/mod_evaluator.f90 | 55 ++++++++++++++++++++++---------
 1 file changed, 40 insertions(+), 15 deletions(-)

diff --git a/src/fortran/lib/mod_evaluator.f90 b/src/fortran/lib/mod_evaluator.f90
index abcdf1e3..653b51e5 100644
--- a/src/fortran/lib/mod_evaluator.f90
+++ b/src/fortran/lib/mod_evaluator.f90
@@ -24,9 +24,13 @@ module evaluator
 !###############################################################################
   function evaluate_point( gvector_container, &
        position, species, basis, atom_ignore_list, &
-       radius_list ) &
-       result(output)
-    !! Build a map of basis and returns the value of the map at a given point
+       radius_list &
+  ) result(output)
+    !! Return the viability of a point in a basis for a specified species
+    !!
+    !! This function evaluates the viability of a point in a basis for a
+    !! specified species. The viability is determined by the bond lengths,
+    !! bond angles and dihedral angles between the test point and all atoms. 
     implicit none
 
     ! Arguments
@@ -87,9 +91,6 @@ function evaluate_point( gvector_container, &
     neighbour_basis%lat = basis%lat
     num_2body = 0
     species_loop: do is = 1, basis%nspec
-       ! 2-body map
-       ! check bondlength between test point and all other atoms
-       !------------------------------------------------------------------------
        allocate(neighbour_basis%spec(is)%atom( &
             basis%spec(is)%num+basis%image_spec(is)%num, &
             size(basis%spec(is)%atom,2) &
@@ -100,6 +101,10 @@ function evaluate_point( gvector_container, &
        ) )
        neighbour_basis%spec(is)%num = 0
        neighbour_basis%image_spec(is)%num = 0
+       !------------------------------------------------------------------------
+       ! 2-body map
+       ! check bondlength between test point and all other atoms
+       !------------------------------------------------------------------------
        atom_loop: do ia = 1, basis%spec(is)%num
           ! Check if the atom is in the ignore list
           ! If it is, skip the atom.
@@ -151,7 +156,9 @@ function evaluate_point( gvector_container, &
                 ) = matmul(position_store, basis%lat)
              end if
         
-             ! Add the contribution of the bond length to the viability map.
+             !------------------------------------------------------------------
+             ! Add the contribution of the bond length to the viability
+             !------------------------------------------------------------------
              viability_2body = viability_2body + &
                   gvector_container%total%df_2body( &
                        gvector_container%get_bin(bondlength, dim = 1), &
@@ -161,9 +168,11 @@ function evaluate_point( gvector_container, &
           end associate
        end do atom_loop
 
+       !------------------------------------------------------------------------
        ! Repeat the process for the image atoms.
        ! i.e. atoms that are not in the unit cell but are within the cutoff
        ! distance.
+       !------------------------------------------------------------------------
        image_loop: do ia = 1, basis%image_spec(is)%num, 1
           associate( position_store => [ basis%image_spec(is)%atom(ia,1:3) ] )
              bondlength = modu( matmul(position - position_store, basis%lat) )
@@ -203,6 +212,9 @@ function evaluate_point( gvector_container, &
                 ) = matmul(position_store, basis%lat)
              end if
         
+             !------------------------------------------------------------------
+             ! Add the contribution of the bond length to the viability
+             !------------------------------------------------------------------
              viability_2body = viability_2body + &
                   gvector_container%total%df_2body( &
                        gvector_container%get_bin(bondlength, dim = 1), &
@@ -213,7 +225,11 @@ function evaluate_point( gvector_container, &
        end do image_loop
     end do species_loop
     neighbour_basis%natom = sum(neighbour_basis%spec(:)%num)
-    ! Normalise the viability map
+
+
+    !---------------------------------------------------------------------------
+    ! Normalise the bond length viability
+    !---------------------------------------------------------------------------
     if(num_2body.eq.0)then
        ! This does not matter as, if there are no 2-body bonds, the point is
        ! not meant to be included in the viability set.
@@ -236,6 +252,7 @@ function evaluate_point( gvector_container, &
     viability_4body = 1._real12
     do is = 1, neighbour_basis%nspec
        do ia = 1, neighbour_basis%spec(is)%num
+          !---------------------------------------------------------------------
           ! 3-body map
           ! check bondangle between test point and all other atoms
           !---------------------------------------------------------------------
@@ -255,6 +272,7 @@ function evaluate_point( gvector_container, &
                    if(js.eq.is .and. ja.le.ia) cycle
                    if(all(neighbour_basis%image_spec(:)%num.eq.0))cycle
                    num_4body = num_4body + 1
+                   !------------------------------------------------------------
                    ! 4-body map
                    ! check improperdihedral angle between test point and all
                    ! other atoms
@@ -271,7 +289,11 @@ function evaluate_point( gvector_container, &
           end associate
        end do
     end do
-    ! Normalise the viability map
+
+
+    !---------------------------------------------------------------------------
+    ! Normalise the angular viabilities
+    !---------------------------------------------------------------------------
     if(num_3body.eq.0)then
        viability_3body = gvector_container%viability_3body_default
     else
@@ -286,8 +308,11 @@ function evaluate_point( gvector_container, &
             1._real12 / real(num_4body,real12) &
        )
     end if
-    
-    ! Combine the 2-, 3- and 4-body maps
+
+
+    !---------------------------------------------------------------------------
+    ! Combine the 2-, 3- and 4-body viabilities to get the overall viability
+    !---------------------------------------------------------------------------
     output = viability_2body * viability_3body * viability_4body
     
   end function evaluate_point
@@ -298,7 +323,7 @@ end function evaluate_point
   function evaluate_3body_contributions( gvector_container, &
        position_1, position_2, basis, species, current_idx, num_3body &
   ) result(output)
-    !! Return the contribution to the viability map from 3-body interactions
+    !! Return the contribution to the viability from 3-body interactions
     implicit none
 
     ! Arguments
@@ -315,7 +340,7 @@ function evaluate_3body_contributions( gvector_container, &
     integer, intent(inout) :: num_3body
     !! Number of 3-body interactions.
     real(real12) :: output
-    !! Contribution to the viability map.
+    !! Contribution to the viability.
 
     ! Local variables
     integer :: js, ja
@@ -358,7 +383,7 @@ end function evaluate_3body_contributions
 !###############################################################################
   function evaluate_4body_contributions( gvector_container, &
        position_1, position_2, position_3, basis, species ) result(output)
-    !! Return the contribution to the viability map from 4-body interactions
+    !! Return the contribution to the viability from 4-body interactions
     implicit none
 
     ! Arguments
@@ -371,7 +396,7 @@ function evaluate_4body_contributions( gvector_container, &
     integer, intent(in) :: species
     !! Index of the query element.
     real(real12) :: output
-    !! Contribution to the viability map.
+    !! Contribution to the viability.
 
     ! Local variables
     integer :: ks, ka

From 190af4ff2e45727bf10426e736fdd4058e72822a Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 08:58:04 +0100
Subject: [PATCH 05/38] Remove unused pi

---
 src/fortran/lib/mod_evaluator.f90 | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/fortran/lib/mod_evaluator.f90 b/src/fortran/lib/mod_evaluator.f90
index 653b51e5..f56dcc1a 100644
--- a/src/fortran/lib/mod_evaluator.f90
+++ b/src/fortran/lib/mod_evaluator.f90
@@ -5,7 +5,7 @@ module evaluator
   !! the system with each point in the map representing the suitability of
   !! that point for a new atom. The map is built by checking the bond lengths,
   !! bond angles and dihedral angles between the test point and all atoms.
-  use constants, only: real12, pi
+  use constants, only: real12
   use misc_linalg, only: modu, get_distance, get_angle, get_dihedral_angle, &
        get_improper_dihedral_angle
   use rw_geom, only: basis_type

From 64c8a1b146df099c5110256b0089df6d108ee029 Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 08:58:16 +0100
Subject: [PATCH 06/38] Add 2body procedure

---
 src/fortran/lib/mod_evaluator.f90 | 37 +++++++++++++++++++++++++------
 1 file changed, 30 insertions(+), 7 deletions(-)

diff --git a/src/fortran/lib/mod_evaluator.f90 b/src/fortran/lib/mod_evaluator.f90
index f56dcc1a..0d178f40 100644
--- a/src/fortran/lib/mod_evaluator.f90
+++ b/src/fortran/lib/mod_evaluator.f90
@@ -160,10 +160,9 @@ function evaluate_point( gvector_container, &
              ! Add the contribution of the bond length to the viability
              !------------------------------------------------------------------
              viability_2body = viability_2body + &
-                  gvector_container%total%df_2body( &
-                       gvector_container%get_bin(bondlength, dim = 1), &
-                       pair_index(species,is) &
-                  )
+             evaluate_2body_contributions( &
+                  gvector_container, bondlength, pair_index(species,is) &
+             )
              num_2body = num_2body + 1
           end associate
        end do atom_loop
@@ -216,9 +215,8 @@ function evaluate_point( gvector_container, &
              ! Add the contribution of the bond length to the viability
              !------------------------------------------------------------------
              viability_2body = viability_2body + &
-                  gvector_container%total%df_2body( &
-                       gvector_container%get_bin(bondlength, dim = 1), &
-                       pair_index(species,is) &
+                  evaluate_2body_contributions( &
+                       gvector_container, bondlength, pair_index(species,is) &
                   )
              num_2body = num_2body + 1
           end associate
@@ -319,6 +317,31 @@ end function evaluate_point
 !###############################################################################
 
 
+!###############################################################################
+  function evaluate_2body_contributions( gvector_container, &
+       bondlength, pair_index &
+  ) result(output)
+    !! Return the contribution to the viability from 2-body interactions
+    implicit none
+
+    ! Arguments
+    type(gvector_container_type), intent(in) :: gvector_container
+    !! Distribution function (gvector) container.
+    real(real12), intent(in) :: bondlength
+    !! Bond length.
+    integer, intent(in) :: pair_index
+    !! Index of the element pair.
+
+
+   output = gvector_container%total%df_2body( &
+        gvector_container%get_bin(bondlength, dim = 1), &
+        pair_index &
+   )
+
+  end function evaluate_2body_contributions
+!###############################################################################
+
+
 !###############################################################################
   function evaluate_3body_contributions( gvector_container, &
        position_1, position_2, basis, species, current_idx, num_3body &

From 6992f41ced333436dc5505327d5995f61323b458 Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 09:03:56 +0100
Subject: [PATCH 07/38] Move host element map to call to generator

---
 src/fortran/lib/mod_evolver.f90   | 7 -------
 src/fortran/lib/mod_generator.f90 | 8 ++++++++
 2 files changed, 8 insertions(+), 7 deletions(-)

diff --git a/src/fortran/lib/mod_evolver.f90 b/src/fortran/lib/mod_evolver.f90
index 09a3554b..08fab74d 100644
--- a/src/fortran/lib/mod_evolver.f90
+++ b/src/fortran/lib/mod_evolver.f90
@@ -408,7 +408,6 @@ end subroutine set_radius_distance_tol
 
 
 !###############################################################################
-! set the host stoichiometry, energy, and the final stoichiometry of the 
   subroutine set_host(this, host)
     !! Set the host structure for the distribution functions.
     !!
@@ -440,12 +439,6 @@ subroutine set_host(this, host)
    if(allocated(this%df_3body)) deallocate(this%df_3body)
    if(allocated(this%df_4body)) deallocate(this%df_4body)
 
-   !! Run set_element_map if total dfs have already been calculated
-   !! else, this will be run in the create() procedure
-   if(allocated(this%total%df_2body))then
-      call this%set_element_map(this%element_info)
-   end if
-
   end subroutine set_host
 !###############################################################################
 
diff --git a/src/fortran/lib/mod_generator.f90 b/src/fortran/lib/mod_generator.f90
index 90d9aa2d..0cfcee69 100644
--- a/src/fortran/lib/mod_generator.f90
+++ b/src/fortran/lib/mod_generator.f90
@@ -365,6 +365,14 @@ subroutine generate(this, num_structures, &
     basis_template%lat = this%host%lat
 
 
+    !---------------------------------------------------------------------------
+    ! ensure host element map is set
+    !---------------------------------------------------------------------------
+    call this%distributions%host_system%set_element_map( &
+         this%distributions%element_info &
+    )
+
+
     !---------------------------------------------------------------------------
     ! generate the placement list
     ! placement list is the list of number of atoms of each species that can be

From 984e6da52a2aeab79ab63df0c6ef752d3d51c60e Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 09:04:29 +0100
Subject: [PATCH 08/38] Fix error handling

---
 src/fortran/lib/mod_generator.f90 | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/fortran/lib/mod_generator.f90 b/src/fortran/lib/mod_generator.f90
index 0cfcee69..f5720b2d 100644
--- a/src/fortran/lib/mod_generator.f90
+++ b/src/fortran/lib/mod_generator.f90
@@ -722,7 +722,8 @@ function evaluate(this, basis) result(viability)
     !! Viability of the generated structures.
 
     viability = 0.0_real12
-    stop "Not yet set up"
+    call stop_program("Evaluate procedure not yet set up")
+    return
   end function evaluate
 !###############################################################################
 

From 19081c95589ff7e2913fa17277ac0ddc5220b30a Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 09:04:39 +0100
Subject: [PATCH 09/38] Add missing initialisation

---
 src/fortran/lib/mod_evaluator.f90 | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/fortran/lib/mod_evaluator.f90 b/src/fortran/lib/mod_evaluator.f90
index 0d178f40..d97ed558 100644
--- a/src/fortran/lib/mod_evaluator.f90
+++ b/src/fortran/lib/mod_evaluator.f90
@@ -331,6 +331,8 @@ function evaluate_2body_contributions( gvector_container, &
     !! Bond length.
     integer, intent(in) :: pair_index
     !! Index of the element pair.
+    real(real12) :: output
+    !! Contribution to the viability.
 
 
    output = gvector_container%total%df_2body( &

From 7816d7f50720e4a24ce24d4a877a06882cb3a560 Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 09:06:29 +0100
Subject: [PATCH 10/38] Fix missing variable

---
 test/test_evaluator_C.f90 | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/test/test_evaluator_C.f90 b/test/test_evaluator_C.f90
index b035c72e..fe064a5f 100644
--- a/test/test_evaluator_C.f90
+++ b/test/test_evaluator_C.f90
@@ -11,7 +11,7 @@ program test_evaluator
 
 
   integer :: unit
-  integer :: i, is, ia, num_points
+  integer :: i, is, ia, ja, num_points
   integer :: best_loc
   real(real12) :: max_bondlength
   type(extended_basis_type) :: basis_host

From 614fab26e0bc4451c2c2376f6bca70b2a534c375 Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 11:44:05 +0100
Subject: [PATCH 11/38] Split evolver into three separate module files

---
 CMakeLists.txt                                |    4 +-
 app/main.f90                                  |    4 +-
 app/mod_read_structures.f90                   |   32 +-
 src/fortran/lib/mod_atom_adder.f90            |   38 +-
 src/fortran/lib/mod_distribs.f90              |  636 ++++++++++
 ...evolver.f90 => mod_distribs_container.f90} |  868 ++------------
 src/fortran/lib/mod_distribs_host.f90         |  146 +++
 src/fortran/lib/mod_evaluator.f90             |   72 +-
 src/fortran/lib/mod_generator.f90             |    4 +-
 src/fortran/raffle.f90                        |    4 +-
 src/raffle/raffle.py                          |  974 ++++-----------
 .../f90wrap_mod_distribs_container.f90        |  915 ++++++++++++++
 src/wrapper/f90wrap_mod_evolver.f90           | 1063 -----------------
 src/wrapper/f90wrap_mod_generator.f90         |   20 +-
 test/CMakeLists.txt                           |    2 +-
 test/test_atom_adder.f90                      |   28 +-
 ...volver.f90 => test_distribs_container.f90} |  224 ++--
 17 files changed, 2246 insertions(+), 2788 deletions(-)
 create mode 100644 src/fortran/lib/mod_distribs.f90
 rename src/fortran/lib/{mod_evolver.f90 => mod_distribs_container.f90} (70%)
 create mode 100644 src/fortran/lib/mod_distribs_host.f90
 create mode 100644 src/wrapper/f90wrap_mod_distribs_container.f90
 delete mode 100644 src/wrapper/f90wrap_mod_evolver.f90
 rename test/{test_evolver.f90 => test_distribs_container.f90} (74%)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 254b9c57..a5fc6346 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -82,11 +82,13 @@ set(LIB_FILES
 	mod_elements.f90
 	mod_evaluator.f90
 	mod_atom_adder.f90
+    mod_distribs.f90
+    mod_distribs_host.f90
 )
 
 set(SPECIAL_LIB_FILES
   mod_rw_geom.f90
-  mod_evolver.f90
+  mod_distribs_container.f90
   mod_generator.f90
   # mod_generator_sub.f90
 )
diff --git a/app/main.f90 b/app/main.f90
index 14e4391e..02e9512d 100644
--- a/app/main.f90
+++ b/app/main.f90
@@ -5,7 +5,7 @@ program raffle_program
   use misc_raffle, only: touch
   use inputs
   use read_structures, only: get_evolved_gvectors_from_data
-  use raffle, only: raffle_generator_type, gvector_container_type
+  use raffle, only: raffle_generator_type, distribs_container_type
   use rw_geom, only: geom_read, geom_write
   implicit none
 
@@ -78,7 +78,7 @@ program raffle_program
   generator%distributions = get_evolved_gvectors_from_data( &
        input_dir    = database_list, &
        file_format  = database_format, &
-       gvector_container_template = gvector_container_type(&
+       distribs_container_template = distribs_container_type(&
             width = width_list, &
             sigma = sigma_list, &
             cutoff_min = cutoff_min_list, &
diff --git a/app/mod_read_structures.f90 b/app/mod_read_structures.f90
index 523e4681..be1ddeab 100644
--- a/app/mod_read_structures.f90
+++ b/app/mod_read_structures.f90
@@ -9,7 +9,7 @@ module read_structures
   use misc_linalg, only: modu
   use rw_geom, only: basis_type, geom_read, geom_write, igeom_input
   use rw_vasprun, only: get_energy_from_vasprun, get_structure_from_vasprun
-  use evolver, only: gvector_container_type
+  use raffle__distribs_container, only: distribs_container_type
 #ifdef ENABLE_ATHENA
   use machine_learning, only: network_setup, &
        network_train, network_train_graph, &
@@ -28,19 +28,19 @@ module read_structures
 
 !###############################################################################
   function get_evolved_gvectors_from_data(input_dir, &
-       file_format, gvector_container_template) &
-       result(gvector_container)
+       file_format, distribs_container_template) &
+       result(distribs_container)
     !! Read structures from the input directories and evolve them to gvectors.
     implicit none
 
     ! Arguments
     character(*), dimension(..), intent(in) :: input_dir
     !! List of directories containing the structures to be read.
-    type(gvector_container_type), intent(in), optional :: &
-         gvector_container_template
-    !! Optional. A template gvector_container to be used.
-    type(gvector_container_type), allocatable :: gvector_container
-    !! The gvector_container containing the evolved gvectors.
+    type(distribs_container_type), intent(in), optional :: &
+         distribs_container_template
+    !! Optional. A template distribs_container to be used.
+    type(distribs_container_type), allocatable :: distribs_container
+    !! The distribs_container containing the evolved gvectors.
     character(*), intent(in), optional :: file_format
     !! Optional. The format of the input files. Default is vasprun.xml.
 
@@ -80,10 +80,10 @@ function get_evolved_gvectors_from_data(input_dir, &
 #endif
 
 
-    if(present(gvector_container_template)) then
-       gvector_container = gvector_container_template
+    if(present(distribs_container_template)) then
+       distribs_container = distribs_container_template
     else
-       gvector_container = gvector_container_type()
+       distribs_container = distribs_container_type()
     end if
 
     if(present(file_format)) then
@@ -104,9 +104,9 @@ function get_evolved_gvectors_from_data(input_dir, &
        ifile_format = 0
     end if
 
-    ! inquire(file='gvector_container.dat', exist=success)
+    ! inquire(file='distribs_container.dat', exist=success)
     ! if(success) then
-    !    call gvector_container%read('gvector_container.dat')
+    !    call distribs_container%read('distribs_container.dat')
     !    goto 100
     ! end if
     ! ! For each new run of the code, it should populate a new directory and ...
@@ -179,7 +179,7 @@ function get_evolved_gvectors_from_data(input_dir, &
                   basis%energy, &
                   ( trim(basis%spec(j)%name), basis%spec(j)%num, &
                   j=1, basis%nspec )
-             call gvector_container%add(basis)
+             call distribs_container%add(basis)
           end do
           cycle
        end select
@@ -187,7 +187,7 @@ function get_evolved_gvectors_from_data(input_dir, &
        write(*,*) &
             "Found structure: ", trim(adjustl(structure_list(i))), &
             " with energy: ", basis%energy
-       call gvector_container%add(basis)
+       call distribs_container%add(basis)
        num_structures = num_structures + 1
       
        ! ! STORE THE ENERGY IN AN ARRAY
@@ -198,7 +198,7 @@ function get_evolved_gvectors_from_data(input_dir, &
 
 
 
-100 call gvector_container%evolve()
+100 call distribs_container%evolve()
 
 
 #ifdef ENABLE_ATHENA
diff --git a/src/fortran/lib/mod_atom_adder.f90 b/src/fortran/lib/mod_atom_adder.f90
index d23b9691..2669cd41 100644
--- a/src/fortran/lib/mod_atom_adder.f90
+++ b/src/fortran/lib/mod_atom_adder.f90
@@ -18,7 +18,7 @@ module add_atom
        get_min_dist_between_point_and_atom, &
        get_min_dist_between_point_and_species
   use evaluator, only: evaluate_point
-  use evolver, only: gvector_container_type
+  use raffle__distribs_container, only: distribs_container_type
   implicit none
 
 
@@ -170,7 +170,7 @@ end function add_atom_rand
 
 
 !###############################################################################
-  function add_atom_walk( gvector_container, &
+  function add_atom_walk( distribs_container, &
        basis, atom_ignore_list, &
        radius_list, max_attempts, viable &
   ) result(point)
@@ -186,7 +186,7 @@ function add_atom_walk( gvector_container, &
     implicit none
 
     ! Arguments
-    type(gvector_container_type), intent(in) :: gvector_container
+    type(distribs_container_type), intent(in) :: distribs_container
     !! Distribution function (gvector) container.
     type(extended_basis_type), intent(inout) :: basis
     !! Structure to add atom to.
@@ -231,7 +231,7 @@ function add_atom_walk( gvector_container, &
        i = i + 1      
        call random_number(site_vector)
 
-       site_value = evaluate_point( gvector_container, &
+       site_value = evaluate_point( distribs_container, &
             site_vector, atom_ignore_list(1,1), basis, &
             atom_ignore_list, radius_list &
        )
@@ -259,7 +259,7 @@ function add_atom_walk( gvector_container, &
        end if
        test_vector = test_vector - floor(test_vector)
 
-       test_value = evaluate_point( gvector_container, &
+       test_value = evaluate_point( distribs_container, &
             test_vector, atom_ignore_list(1,1), basis, &
             atom_ignore_list, radius_list &
        )
@@ -297,7 +297,7 @@ end function add_atom_walk
 
 
 !###############################################################################
-  function add_atom_growth( gvector_container, &
+  function add_atom_growth( distribs_container, &
        prior_point, prior_species, &
        basis, atom_ignore_list, &
        radius_list, max_attempts, viable &
@@ -314,7 +314,7 @@ function add_atom_growth( gvector_container, &
     implicit none
 
     ! Arguments
-    type(gvector_container_type), intent(in) :: gvector_container
+    type(distribs_container_type), intent(in) :: distribs_container
     !! Distribution function (gvector) container.
     real(real12), dimension(3), intent(in) :: prior_point
     !! Point to start walk from.
@@ -375,7 +375,7 @@ function add_atom_growth( gvector_container, &
               1._real12 &
          ) +  max( prior_species, atom_ignore_list(1,1) ) &
     )
-    min_radius = radius_list(idx) * gvector_container%radius_distance_tol(1)
+    min_radius = radius_list(idx) * distribs_container%radius_distance_tol(1)
 
 
     !---------------------------------------------------------------------------
@@ -399,7 +399,7 @@ function add_atom_growth( gvector_container, &
        rvec1 = matmul(rvec1, inverse_lattice)
        site_vector = prior_point + rvec1
        ! now evaluate the point and check if it passes the initial criteria
-       site_value = evaluate_point( gvector_container, &
+       site_value = evaluate_point( distribs_container, &
             site_vector, atom_ignore_list(1,1), basis, &
             atom_ignore_list, radius_list &
        )
@@ -427,7 +427,7 @@ function add_atom_growth( gvector_container, &
        end if 
        test_vector = test_vector - floor(test_vector)
 
-       test_value = evaluate_point( gvector_container, &
+       test_value = evaluate_point( distribs_container, &
             test_vector, atom_ignore_list(1,1), basis, &
             atom_ignore_list, radius_list &
        )
@@ -513,7 +513,7 @@ end function add_atom_min
 
 
 !###############################################################################
-  function get_gridpoints_and_viability(gvector_container, grid, basis, &
+  function get_gridpoints_and_viability(distribs_container, grid, basis, &
        species_index_list, &
        radius_list, atom_ignore_list, grid_offset) result(points)
     !! Return a list of viable gridpoints and their viability for each species.
@@ -522,7 +522,7 @@ function get_gridpoints_and_viability(gvector_container, grid, basis, &
     implicit none
 
     ! Arguments
-    type(gvector_container_type), intent(in) :: gvector_container
+    type(distribs_container_type), intent(in) :: distribs_container
     !! Distribution function (gvector) container.
     type(extended_basis_type), intent(in) :: basis
     !! Structure to add atom to.
@@ -555,7 +555,7 @@ function get_gridpoints_and_viability(gvector_container, grid, basis, &
     ! ... close to an existing atom. If they are, remove them from the list ...
     ! ... of viable gridpoints
     !---------------------------------------------------------------------------
-    min_radius = minval(radius_list) * gvector_container%radius_distance_tol(1)
+    min_radius = minval(radius_list) * distribs_container%radius_distance_tol(1)
     allocate(points_tmp(3,product(grid)))
     num_points = 0
     grid_loop1: do i = 0, grid(1) - 1, 1
@@ -602,7 +602,7 @@ function get_gridpoints_and_viability(gvector_container, grid, basis, &
     do i = 1, size(points,dim=2)
        do is = 1, size(species_index_list,1)
           points(3+is,i) = &
-               evaluate_point( gvector_container, &
+               evaluate_point( distribs_container, &
                     points(1:3,i), species_index_list(is), basis, &
                     atom_ignore_list, radius_list &
                )
@@ -614,7 +614,7 @@ end function get_gridpoints_and_viability
 
 
 !###############################################################################
-  subroutine update_gridpoints_and_viability(points, gvector_container, basis, &
+  subroutine update_gridpoints_and_viability(points, distribs_container, basis, &
        species_index_list, &
        atom, radius_list, atom_ignore_list)
     !! Update the list of viable gridpoints and their viability for each 
@@ -626,7 +626,7 @@ subroutine update_gridpoints_and_viability(points, gvector_container, basis, &
     ! Arguments
     real(real12), dimension(:,:), allocatable, intent(inout) :: points
     !! List of gridpoints.
-    type(gvector_container_type), intent(in) :: gvector_container
+    type(distribs_container_type), intent(in) :: distribs_container
     !! Distribution function (gvector) container.
     type(extended_basis_type), intent(in) :: basis
     !! Structure to add atom to.
@@ -661,7 +661,7 @@ subroutine update_gridpoints_and_viability(points, gvector_container, basis, &
     num_points = size(points,dim=2)
     viable = .true.
     !do concurrent( i = 1:size(gridpoints,dim=2) )
-    min_radius = minval(radius_list) * gvector_container%radius_distance_tol(1)
+    min_radius = minval(radius_list) * distribs_container%radius_distance_tol(1)
     associate( atom_pos => [ basis%spec(atom(1))%atom(atom(2),1:3) ] )
        do i = 1, num_points
           distance = modu( matmul( atom_pos - points(1:3,i), basis%lat ) )
@@ -669,13 +669,13 @@ subroutine update_gridpoints_and_viability(points, gvector_container, basis, &
              points(4:,i) = 0._real12
              viable(i) = .false.
              cycle
-          elseif( distance .gt. gvector_container%cutoff_max(1) )then
+          elseif( distance .gt. distribs_container%cutoff_max(1) )then
              points(4:,i) = 0._real12
              cycle
           end if
           do is = 1, size(species_index_list,1)
              points(3+is,i) = &
-                  evaluate_point( gvector_container, &
+                  evaluate_point( distribs_container, &
                        points(1:3,i), species_index_list(is), basis, &
                        atom_ignore_list, radius_list &
                   )
diff --git a/src/fortran/lib/mod_distribs.f90 b/src/fortran/lib/mod_distribs.f90
new file mode 100644
index 00000000..2fff1bbb
--- /dev/null
+++ b/src/fortran/lib/mod_distribs.f90
@@ -0,0 +1,636 @@
+module raffle__distribs
+  !! Module for handling distribution functions.
+  !!
+  !! This module contains the types and subroutines for generating distribution
+  !! fucntions for individual materials.
+  !! The distribution functions are used as fingerprints for atomic structures
+  !! to identify similarities and differences between structures.
+  use constants, only: real12, pi
+  use error_handling, only: stop_program
+  use misc_raffle, only: strip_null, sort_str
+  use misc_maths, only: triangular_number
+  use misc_linalg, only: get_angle, get_improper_dihedral_angle, modu
+  use rw_geom, only: basis_type, get_element_properties
+  use extended_geom, only: extended_basis_type
+  use elements, only: &
+       element_type, element_bond_type, &
+       element_database, element_bond_database
+  implicit none
+
+  
+  private
+
+  public :: distribs_base_type, distribs_type, get_distrib
+  
+  
+  type :: distribs_base_type
+     !! Base type for distribution functions.
+     real(real12), dimension(:,:), allocatable :: df_2body
+     !! 2-body distribution function.
+     real(real12), dimension(:,:), allocatable :: df_3body
+     !! 3-body distribution function.
+     real(real12), dimension(:,:), allocatable :: df_4body
+     !! 4-body distribution function.
+  end type distribs_base_type
+
+  type, extends(distribs_base_type) :: distribs_type
+     !! Type for distribution functions.
+     !!
+     !! This type contains the distribution functions for a single atomic
+     !! structure. It also contains other structure properties, including:
+     !! - energy
+     !! - stoichiometry
+     !! - elements
+     !! - number of atoms
+     integer :: num_atoms = 0
+     !! Number of atoms in the structure.
+     real(real12) :: energy = 0.0_real12
+     !! Energy of the structure.
+     real(real12) :: energy_above_hull = 0.0_real12
+     !! Energy above the hull of the structure.
+     logical :: from_host = .false.
+     !! Boolean whether the structure is derived from the host.
+     integer, dimension(:), allocatable :: stoichiometry
+     !! Stoichiometry of the structure.
+     character(len=3), dimension(:), allocatable :: element_symbols
+     !! Elements contained within the structure.
+     integer, dimension(:), allocatable :: num_pairs, num_per_species
+     !! Number of pairs and number of pairs per species.
+     real(real12), dimension(:), allocatable :: weight_pair, weight_per_species
+     !! Weights for the 2-body and species distribution functions.
+   contains
+     procedure, pass(this) :: calculate
+  end type distribs_type
+
+
+  contains
+
+!###############################################################################
+  subroutine set_bond_radius_to_default(elements)
+    !! Set the bond radius to the default value.
+    !!
+    !! The default value is the average of the covalent radii of the elements.
+    implicit none
+
+    ! Arguments
+    character(len=3), dimension(2), intent(in) :: elements
+    !! Element symbols.
+
+    ! Local variables
+    integer :: idx1, idx2
+    !! Index of the elements in the element database.
+    real(real12) :: radius, radius1, radius2
+    !! Average of covalent radii.
+
+
+    write(0,*) 'WARNING: No bond data for element pair ', &
+               elements(1), ' and ', &
+               elements(2)
+    write(0,*) 'WARNING: Setting bond to average of covalent radii'
+    if(.not.allocated(element_database)) allocate(element_database(0))
+    idx1 = findloc([ element_database(:)%name ], &
+         elements(1), dim=1)
+    if(idx1.lt.1)then
+        call get_element_properties(elements(1), radius=radius1)
+        element_database = [ element_database, &
+              element_type(name=elements(1), radius=radius1) ]
+        idx1 = size(element_database)
+     end if
+     idx2 = findloc([ element_database(:)%name ], &
+          elements(2), dim=1)
+     if(idx2.lt.1)then
+        call get_element_properties(elements(2), radius=radius2)
+        element_database = [ element_database, &
+              element_type(name=elements(2), radius=radius2) ]
+        idx2 = size(element_database)
+     end if
+    radius = ( element_database(idx1)%radius + &
+         element_database(idx2)%radius ) / 2._real12
+    if(.not.allocated(element_bond_database)) &
+         allocate(element_bond_database(0))
+    element_bond_database = [ element_bond_database, &
+         element_bond_type(elements=[ &
+              elements(1), &
+              elements(2) &
+         ], radius=radius) &
+    ]
+    call sort_str( &
+         element_bond_database(size(element_bond_database))%element &
+    )
+
+  end subroutine set_bond_radius_to_default
+!###############################################################################
+
+
+!###############################################################################
+  subroutine calculate(this, basis, &
+       nbins, width, sigma, cutoff_min, cutoff_max, radius_distance_tol)
+    !! Calculate the distribution functions for the container.
+    !!
+    !! This procedure calculates the 2-, 3-, and 4-body distribution function 
+    !! for a given atomic structure (i.e. basis).
+    implicit none
+
+    ! Arguments
+    class(distribs_type), intent(inout) :: this
+    !! Parent of the procedure. Instance of distribution functions container.
+    type(basis_type), intent(in) :: basis
+    !! Atomic structure.
+    integer, dimension(3), intent(in), optional :: nbins
+    !! Optional. Number of bins for the distribution functions.
+    real(real12), dimension(3), intent(in), optional :: width, sigma
+    !! Optional. Width and sigma for the distribution functions.
+    real(real12), dimension(3), intent(in), optional :: cutoff_min, cutoff_max
+    !! Optional. Cutoff minimum and maximum for the distribution functions.
+    real(real12), dimension(4), intent(in), optional :: radius_distance_tol
+    !! Tolerance for the distance between atoms for 3- and 4-body.
+
+    ! Local variables
+    integer, dimension(3) :: nbins_
+    !! Number of bins for the distribution functions.
+    real(real12), dimension(3) :: sigma_
+    !! Sigma for the distribution functions.
+    real(real12), dimension(3) :: width_
+    !! Width of the bins for the distribution functions.
+    real(real12), dimension(3) :: cutoff_min_
+    !! Cutoff minimum for the distribution functions.
+    real(real12), dimension(3) :: cutoff_max_
+    !! Cutoff maximum for the distribution functions.
+    type(element_bond_type), dimension(:), allocatable :: bond_info
+    !! Bond information for radii.
+    real(real12), dimension(4) :: radius_distance_tol_
+    !! Tolerance for the distance between atoms for 3- and 4-body.
+
+
+    integer :: i, b, itmp1, idx
+    !! Loop index.
+    integer :: is, js, ia, ja, ka, la
+    !! Loop index.
+    integer :: num_pairs
+    !! Number of pairs and angles.
+    real(real12) :: bondlength
+    !! Temporary real variables.
+    logical :: success
+    !! Boolean for success.
+    type(extended_basis_type) :: basis_extd
+    !! Extended basis of the system.
+    type(extended_basis_type) :: neighbour_basis
+    !! Basis for storing neighbour data.
+    real(real12), dimension(3) :: eta
+    !! Parameters for the distribution functions.
+    real(real12), allocatable, dimension(:) :: angle_list, bondlength_list, &
+         distance
+    !! Temporary real arrays.
+    integer, allocatable, dimension(:,:) :: pair_index
+    !! Index of element pairs.
+
+
+    !---------------------------------------------------------------------------
+    ! initialise optional variables
+    !---------------------------------------------------------------------------
+    if(present(cutoff_min))then
+       cutoff_min_ = cutoff_min
+    else
+       cutoff_min_ = [0.5_real12, 0._real12, 0._real12]
+    end if
+    if(present(cutoff_max))then
+       cutoff_max_ = cutoff_max
+    else
+       cutoff_max_ = [6._real12, pi, pi]
+    end if
+    if(present(width))then
+       width_ = width
+    else
+       width_ = [0.25_real12, pi/64._real12, pi/64._real12]
+    end if
+    if(present(sigma))then
+       sigma_ = sigma
+    else
+       sigma_ = [0.1_real12, 0.1_real12, 0.1_real12]
+    end if
+    if(present(nbins))then
+       nbins_ = nbins
+       width_ = ( cutoff_max_ - cutoff_min_ )/real( nbins_ - 1, real12 )
+    else
+       nbins_ = 1 + nint( (cutoff_max_ - cutoff_min_)/width_ )
+    end if
+    if(present(radius_distance_tol))then
+       radius_distance_tol_ = radius_distance_tol
+    else
+       radius_distance_tol_ = [1.5_real12, 2.5_real12, 3._real12, 6._real12]
+    end if
+       
+
+
+    !---------------------------------------------------------------------------
+    ! get the number of pairs of species
+    ! (this uses a combination calculator with repetition)
+    !---------------------------------------------------------------------------
+    num_pairs = nint(gamma(real(basis%nspec + 2, real12)) / &
+                ( gamma(real(basis%nspec, real12)) * gamma( 3._real12 ) ))
+    allocate(this%element_symbols(basis%nspec))
+    do is = 1, basis%nspec
+       this%element_symbols(is) = strip_null(basis%spec(is)%name)
+    end do
+    i = 0
+    allocate(bond_info(num_pairs))
+    allocate(pair_index(basis%nspec,basis%nspec))
+    do is = 1, basis%nspec
+       do js = is, basis%nspec, 1
+          i = i + 1
+          pair_index(js,is) = i
+          pair_index(is,js) = i
+          call bond_info(i)%set( this%element_symbols(is), &
+                                 this%element_symbols(js), success &
+          )
+          if(success) cycle
+          call set_bond_radius_to_default( [ &
+               this%element_symbols(is), &
+               this%element_symbols(js) ] &
+          )
+          call bond_info(i)%set( this%element_symbols(is), &
+                                 this%element_symbols(js), success &
+          )
+       end do
+    end do
+
+
+    !---------------------------------------------------------------------------
+    ! get the stoichiometry, energy, and number of atoms
+    !---------------------------------------------------------------------------
+    this%stoichiometry = basis%spec(:)%num
+    this%energy = basis%energy
+    this%num_atoms = basis%natom
+
+
+    !---------------------------------------------------------------------------
+    ! calculate the gaussian width and allocate the distribution functions
+    !---------------------------------------------------------------------------
+    eta = 1._real12 / ( 2._real12 * sigma_**2._real12 )
+    allocate(this%num_pairs(num_pairs), source = 0)
+    allocate(this%num_per_species(basis%nspec), source = 0)
+    allocate(this%weight_pair(num_pairs), source = 0._real12)
+    allocate(this%weight_per_species(basis%nspec), source = 0._real12)
+    allocate(this%df_2body(nbins_(1), num_pairs), source = 0._real12)
+    allocate(this%df_3body(nbins_(2), basis%nspec), source = 0._real12)
+    allocate(this%df_4body(nbins_(3), basis%nspec), source = 0._real12)
+
+
+    !---------------------------------------------------------------------------
+    ! create the extended basis and neighbour basis
+    !---------------------------------------------------------------------------
+    call basis_extd%copy(basis)
+    call basis_extd%create_images( max_bondlength = cutoff_max_(1) )
+    allocate(bondlength_list(basis_extd%natom+basis_extd%num_images))
+
+    allocate(neighbour_basis%spec(1))
+    allocate(neighbour_basis%image_spec(1))
+    allocate(neighbour_basis%spec(1)%atom( &
+         sum(basis_extd%spec(:)%num)+sum(basis_extd%image_spec(:)%num), 3 &
+    ) )
+    allocate(neighbour_basis%image_spec(1)%atom( &
+         sum(basis_extd%spec(:)%num)+sum(basis_extd%image_spec(:)%num), 3 &
+    ) )
+    neighbour_basis%nspec = basis%nspec
+    neighbour_basis%natom = 0
+    neighbour_basis%num_images = 0
+    neighbour_basis%lat = basis%lat
+
+
+    !---------------------------------------------------------------------------
+    ! calculate the distribution functions
+    !---------------------------------------------------------------------------
+    do is = 1, basis%nspec
+       do ia = 1, basis%spec(is)%num
+          allocate(distance(basis_extd%natom+basis_extd%num_images))
+          neighbour_basis%spec(1)%num = 0
+          neighbour_basis%image_spec(1)%num = 0
+          do js = 1, basis%nspec
+             itmp1 = 0
+
+             !------------------------------------------------------------------
+             ! loop over all atoms inside the unit cell
+             !------------------------------------------------------------------
+             atom_loop: do ja = 1, basis_extd%spec(js)%num
+
+                associate( vector =>  matmul( [ &
+                          basis_extd%spec(js)%atom(ja,1:3) - &
+                          basis_extd%spec(is)%atom(ia,1:3) &
+                     ], basis_extd%lat ) &
+                )
+                   bondlength = modu( vector )
+                   
+                   if( bondlength .lt. cutoff_min_(1) .or. &
+                       bondlength .gt. cutoff_max_(1) ) cycle atom_loop
+                  
+                   ! add 2-body bond to store if within tolerances for 3-body
+                   ! distance
+                   if( &
+                        bondlength .ge. &
+                             bond_info(pair_index(is, js))%radius_covalent * &
+                             radius_distance_tol_(1) .and. &
+                        bondlength .le. &
+                             bond_info(pair_index(is, js))%radius_covalent * &
+                             radius_distance_tol_(2) &
+                   ) then
+                      neighbour_basis%spec(1)%num = &
+                           neighbour_basis%spec(1)%num + 1
+                      neighbour_basis%spec(1)%atom( &
+                           neighbour_basis%spec(1)%num,1:3) = vector
+                   end if
+
+                   ! add 2-body bond to store if within tolerances for 4-body
+                   ! distance
+                   if( bondlength .ge. ( & 
+                        bond_info(pair_index(is, js))%radius_covalent * &
+                        radius_distance_tol_(3) ) .and. &
+                       bondlength .le. ( &
+                        bond_info(pair_index(is, js))%radius_covalent * &
+                        radius_distance_tol_(4) ) &
+                   ) then
+                      neighbour_basis%image_spec(1)%num = &
+                           neighbour_basis%image_spec(1)%num + 1
+                      neighbour_basis%image_spec(1)%atom( &
+                           neighbour_basis%image_spec(1)%num,1:3) = vector
+                   end if
+
+                   !if(js.lt.js.or.(is.eq.js.and.ja.le.ia)) cycle
+                   itmp1 = itmp1 + 1
+                   bondlength_list(itmp1) = bondlength
+                   distance(itmp1) = 1._real12
+                
+                end associate
+             end do atom_loop
+
+
+             !------------------------------------------------------------------
+             ! loop over all image atoms outside of the unit cell
+             !------------------------------------------------------------------
+             image_loop: do ja = 1, basis_extd%image_spec(js)%num
+                associate( vector =>  matmul( [ &
+                          basis_extd%image_spec(js)%atom(ja,1:3) - &
+                          basis_extd%spec(is)%atom(ia,1:3) &
+                     ], basis_extd%lat ) &
+                )
+
+                   bondlength = modu( vector )
+                   
+                   if( bondlength .lt. cutoff_min_(1) .or. &
+                       bondlength .gt. cutoff_max_(1) ) cycle image_loop
+                  
+                   ! add 2-body bond to store if within tolerances for 3-body
+                   ! distance
+                   if( &
+                        bondlength .ge. &
+                             bond_info(pair_index(is, js))%radius_covalent * &
+                             radius_distance_tol_(1) .and. &
+                        bondlength .le. &
+                             bond_info(pair_index(is, js))%radius_covalent * &
+                             radius_distance_tol_(2) &
+                   ) then
+                      neighbour_basis%spec(1)%num = &
+                           neighbour_basis%spec(1)%num + 1
+                      neighbour_basis%spec(1)%atom( &
+                           neighbour_basis%spec(1)%num,1:3 &
+                      ) = vector
+                   end if
+
+                   ! add 2-body bond to store if within tolerances for 4-body
+                   ! distance
+                   if( bondlength .ge. ( & 
+                        bond_info(pair_index(is, js))%radius_covalent * &
+                        radius_distance_tol_(3) ) .and. &
+                       bondlength .le. ( &
+                        bond_info(pair_index(is, js))%radius_covalent * &
+                        radius_distance_tol_(4) ) &
+                   ) then
+                      neighbour_basis%image_spec(1)%num = &
+                           neighbour_basis%image_spec(1)%num + 1
+                      neighbour_basis%image_spec(1)%atom( &
+                           neighbour_basis%image_spec(1)%num,1:3 &
+                      ) = vector
+                   end if
+
+                   itmp1 = itmp1 + 1
+                   bondlength_list(itmp1) = bondlength
+                   distance(itmp1) = 1._real12
+                
+                end associate
+             end do image_loop
+
+             !------------------------------------------------------------------
+             ! calculate the 2-body distribution function contributions from
+             ! atom (is,ia) for species pair (is,js)
+             !------------------------------------------------------------------
+             if(itmp1.gt.0)then
+                this%df_2body(:,pair_index(is, js)) = &
+                     this%df_2body(:,pair_index(is, js)) + &
+                     get_distrib( &
+                          bondlength_list(:itmp1), &
+                          nbins_(1), eta(1), width_(1), &
+                          cutoff_min_(1), &
+                          scale_list = distance(:itmp1) &
+                     )
+                this%weight_pair(pair_index(is, js)) = &
+                     this%weight_pair(pair_index(is, js)) + &
+                     4._real12 * sum( &
+                          ( &
+                               bond_info(pair_index(is, js))%radius_covalent / &
+                               bondlength_list(:itmp1) ) ** 2 &
+                     )
+                this%num_pairs(pair_index(is, js)) = &
+                     this%num_pairs(pair_index(is, js)) + itmp1
+                this%weight_per_species(is) = &
+                     this%weight_per_species(is) + &
+                     4._real12 * sum( &
+                          ( &
+                               bond_info(pair_index(is, js))%radius_covalent / &
+                               bondlength_list(:itmp1) ) ** 2 &
+                     )
+                this%num_per_species(is) = this%num_per_species(is) + itmp1
+             end if
+
+          end do
+          deallocate(distance)
+
+
+          !---------------------------------------------------------------------
+          ! calculate the 3-body distribution function for atom (is,ia)
+          !---------------------------------------------------------------------
+          if(neighbour_basis%spec(1)%num.le.1) cycle
+          associate( &
+               num_angles => &
+               triangular_number( neighbour_basis%spec(1)%num - 1 ) &
+          )
+             allocate( angle_list(num_angles), distance(num_angles) )
+          end associate
+          do concurrent ( ja = 1:neighbour_basis%spec(1)%num:1 )
+             do concurrent ( ka = ja + 1:neighbour_basis%spec(1)%num:1 )
+                idx = nint( &
+                     (ja - 1) * (neighbour_basis%spec(1)%num - ja / 2.0) + &
+                     (ka - ja) &
+                )
+                angle_list(idx) = get_angle( &
+                     [ neighbour_basis%spec(1)%atom(ja,:3) ], &
+                     [ neighbour_basis%spec(1)%atom(ka,:3) ] &
+                )
+                distance(idx) = &
+                     ( &
+                          modu(neighbour_basis%spec(1)%atom(ja,:3)) ** 2 * &
+                          modu(neighbour_basis%spec(1)%atom(ka,:3)) ** 2 &
+                     )
+             end do
+          end do
+          this%df_3body(:,is) = this%df_3body(:,is) + &
+               get_distrib( angle_list, &
+                            nbins_(2), eta(2), width_(2), &
+                            cutoff_min_(2), &
+                            scale_list = distance &
+               )
+          deallocate( angle_list, distance )
+
+
+          !---------------------------------------------------------------------
+          ! calculate the 4-body distribution function for atom (is,ia)
+          !---------------------------------------------------------------------
+          if(neighbour_basis%image_spec(1)%num.eq.0) cycle
+          associate( &
+               num_angles => &
+               triangular_number( neighbour_basis%spec(1)%num - 1 ) * &
+               neighbour_basis%image_spec(1)%num &
+          )
+             allocate( angle_list(num_angles), distance(num_angles) )
+          end associate
+          idx = 0
+          do concurrent ( &
+                 ja = 1:neighbour_basis%spec(1)%num:1, &
+                 la = 1:neighbour_basis%image_spec(1)%num:1 &
+          )
+             do concurrent ( ka = ja + 1:neighbour_basis%spec(1)%num:1 )
+                idx = nint( &
+                     (ja - 1) * (neighbour_basis%spec(1)%num - ja / 2.0) + &
+                     (ka - ja - 1) &
+                ) * neighbour_basis%image_spec(1)%num + la
+                angle_list(idx) = &
+                     get_improper_dihedral_angle( &
+                          [ neighbour_basis%spec(1)%atom(ja,:3) ], &
+                          [ neighbour_basis%spec(1)%atom(ka,:3) ], &
+                          [ neighbour_basis%image_spec(1)%atom(la,:3) ] &
+                     )
+                distance(idx) = &
+                    modu(neighbour_basis%spec(1)%atom(ja,:3)) ** 2 * &
+                    modu(neighbour_basis%spec(1)%atom(ka,:3)) ** 2 * &
+                    modu(neighbour_basis%image_spec(1)%atom(la,:3)) ** 2
+             end do
+          end do
+          this%df_4body(:,is) = this%df_4body(:,is) + &
+               get_distrib( angle_list, &
+                            nbins_(3), eta(3), width_(3), &
+                            cutoff_min_(3), &
+                            scale_list = distance &
+               )
+          deallocate( angle_list, distance )
+
+       end do
+    end do
+
+    !---------------------------------------------------------------------------
+    ! apply the cutoff function to the 2-body distribution function
+    !---------------------------------------------------------------------------
+    do b = 1, nbins_(1)
+       this%df_2body(b,:) = this%df_2body(b,:) / ( cutoff_min_(1) + &
+            width_(1) * real(b-1, real12) ) ** 2
+    end do
+
+
+    !---------------------------------------------------------------------------
+    ! renormalise the distribution functions so that area under the curve is 1
+    !---------------------------------------------------------------------------
+    do i = 1, num_pairs
+       if(any(abs(this%df_2body(:,i)).gt.1.E-6))then
+          this%df_2body(:,i) = this%df_2body(:,i) / sum(this%df_2body(:,i))
+       end if
+    end do
+    do is = 1, basis%nspec
+       if(any(abs(this%df_3body(:,is)).gt.1.E-6))then
+          this%df_3body(:,is) = this%df_3body(:,is) / sum(this%df_3body(:,is))
+       end if
+       if(any(abs(this%df_4body(:,is)).gt.1.E-6))then
+          this%df_4body(:,is) = this%df_4body(:,is) / sum(this%df_4body(:,is))
+       end if
+    end do
+
+  end subroutine calculate
+!###############################################################################
+
+
+!###############################################################################
+  function get_distrib(value_list, nbins, eta, width, cutoff_min, &
+       scale_list ) result(output)
+    !! Calculate the angular distribution function for a list of values.
+    implicit none
+
+    ! Arguments
+    integer, intent(in) :: nbins
+    !! Number of bins for the distribution functions.
+    real(real12), intent(in) :: eta, width, cutoff_min
+    !! Parameters for the distribution functions.
+    real(real12), dimension(:), intent(in) :: value_list
+    !! List of angles.
+    real(real12), dimension(:), intent(in) :: scale_list
+    !! List of scaling for each angle (distance**3 or distance**4)
+    real(real12), dimension(nbins) :: output
+    !! Distribution function for the list of values.
+
+    ! Local variables
+    integer :: i, j, b, bin
+    !! Loop index.
+    integer :: max_num_steps
+    !! Maximum number of steps.
+    integer, dimension(3,2) :: loop_limits
+    !! Loop limits for the 3-body distribution function.
+
+
+    max_num_steps = ceiling( sqrt(16._real12/eta) / width )
+    output = 0._real12
+
+    !---------------------------------------------------------------------------
+    ! calculate the distribution function for a list of values
+    !---------------------------------------------------------------------------
+    do i = 1, size(value_list), 1
+
+       !------------------------------------------------------------------------
+       ! get the bin closest to the value
+       !------------------------------------------------------------------------
+       bin = nint( ( value_list(i) - cutoff_min ) / width ) + 1
+
+
+       !------------------------------------------------------------------------
+       ! calculate the gaussian for this bond
+       !------------------------------------------------------------------------
+       loop_limits(:,1) = &
+            [ min(nbins, bin), min(nbins, bin + max_num_steps), 1 ]
+       loop_limits(:,2) = &
+            [ max(1, bin - 1), max(1, bin - max_num_steps), -1 ]
+
+
+       !------------------------------------------------------------------------
+       ! do forward and backward loops to add gaussian from its centre
+       !------------------------------------------------------------------------
+       do concurrent ( j = 1:2 )
+          do concurrent ( &
+                 b = loop_limits(1,j):loop_limits(2,j):loop_limits(3,j) )
+             output(b) = output(b) + &
+                  exp( -eta * ( value_list(i) - &
+                                   ( width * real(b-1, real12) + &
+                                     cutoff_min ) ) ** 2._real12 &
+                  ) / scale_list(i)
+          end do
+       end do
+    end do
+    output = output * sqrt( eta / pi ) / real(size(value_list,1),real12)
+
+  end function get_distrib
+!###############################################################################
+
+end module raffle__distribs
\ No newline at end of file
diff --git a/src/fortran/lib/mod_evolver.f90 b/src/fortran/lib/mod_distribs_container.f90
similarity index 70%
rename from src/fortran/lib/mod_evolver.f90
rename to src/fortran/lib/mod_distribs_container.f90
index 08fab74d..f138d55c 100644
--- a/src/fortran/lib/mod_evolver.f90
+++ b/src/fortran/lib/mod_distribs_container.f90
@@ -1,93 +1,33 @@
-module evolver
-  !! Module for handling distribution functions.
+module raffle__distribs_container
+  !! Module for handling the distribution function container.
   !!
-  !! This module contains the types and subroutines for handling distribution
-  !! distributions. The distribution functions are used as fingerprints for
-  !! atomic structures to identify similarities and differences between
-  !! structures.
+  !! This module defines the distribution function container and associated
+  !! procedures.
+  !! The container holds the distribution functions for a set of atomic
+  !! structures, alongside parameters for initialising the distributions.
+  !! The container also holds the generalised distribution functions, built
+  !! from the distribution functions of the individual systems.
+  !! The generalised distribution functions are used to evaluate the viability
+  !! of a new structure.
   use constants, only: real12, pi
   use error_handling, only: stop_program
   use misc_raffle, only: set, icount, strip_null, sort_str
   use misc_maths, only: triangular_number, set_difference
-  use misc_linalg, only: get_angle, get_vol, get_improper_dihedral_angle, &
-       cross, modu
   use rw_geom, only: basis_type, get_element_properties
-  use extended_geom, only: extended_basis_type
   use elements, only: &
        element_type, element_bond_type, &
        element_database, element_bond_database
+  use raffle__distribs, only: distribs_base_type, distribs_type, get_distrib
+  use raffle__distribs_host, only: distribs_host_type
   implicit none
 
   
   private
 
-  public :: gvector_container_type, gvector_base_type, gvector_type
-  
-  
-  type :: gvector_base_type
-     !! Base type for distribution functions.
-     real(real12), dimension(:,:), allocatable :: df_2body
-     !! 2-body distribution function.
-     real(real12), dimension(:,:), allocatable :: df_3body
-     !! 3-body distribution function.
-     real(real12), dimension(:,:), allocatable :: df_4body
-     !! 4-body distribution function.
-  end type gvector_base_type
-
-  type, extends(gvector_base_type) :: gvector_type
-     !! Type for distribution functions.
-     !!
-     !! This type contains the distribution functions for a single atomic
-     !! structure. It also contains other structure properties, including:
-     !! - energy
-     !! - stoichiometry
-     !! - elements
-     !! - number of atoms
-     integer :: num_atoms = 0
-     !! Number of atoms in the structure.
-     real(real12) :: energy = 0.0_real12
-     !! Energy of the structure.
-     real(real12) :: energy_above_hull = 0.0_real12
-     !! Energy above the hull of the structure.
-     logical :: from_host = .false.
-     !! Boolean whether the structure is derived from the host.
-     integer, dimension(:), allocatable :: stoichiometry
-     !! Stoichiometry of the structure.
-     character(len=3), dimension(:), allocatable :: element_symbols
-     !! Elements contained within the structure.
-     integer, dimension(:), allocatable :: num_pairs, num_per_species
-     !! Number of pairs and number of pairs per species.
-     real(real12), dimension(:), allocatable :: weight_pair, weight_per_species
-     !! Weights for the 2-body and species distribution functions.
-   contains
-     procedure, pass(this) :: calculate
-  end type gvector_type
+  public :: distribs_container_type
 
-  type, extends(gvector_type) :: gvector_host_type
-     !! Type for host information.
-     !!
-     !! This type contains the information regarding the host structure that
-     !! will be used in the grandparent generator type.
-     logical :: defined = .false.
-     !! Boolean whether the host structure has been set.
-     real(real12) :: interface_energy = 0.0_real12
-     !! Energy associated with the formation of the interface in the host.
-     type(basis_type) :: basis
-     !! Host structure.
-     integer, dimension(:,:), allocatable :: pair_index
-     !! Index for the 2-body distribution function.
-     integer, dimension(:), allocatable :: element_map
-     !! Mapping of host elements to distribution function elements.
-   contains
-     procedure, pass(this) :: calculate_interface_energy
-     !! Calculate the interface formation energy of the host.
-     procedure, pass(this) :: set => set_host
-     !! Set the host structure for the distribution functions.
-     procedure, pass(this) :: set_element_map => set_host_element_map
-     !! Set the mapping of host elements to distribution function elements.
-  end type gvector_host_type
-
-  type :: gvector_container_type
+
+  type :: distribs_container_type
      !! Container for distribution functions.
      !!
      !! This type contains the distribution functions for a set of atomic
@@ -141,13 +81,13 @@ module evolver
      real(real12), dimension(:), allocatable :: &
           norm_2body, norm_3body, norm_4body
      !! Normalisation factors for the 2-, 3-, and 4-body distribution functions.
-     type(gvector_base_type) :: total !! name it best instead?
+     type(distribs_base_type) :: total !! name it best instead?
      !! Total distribution functions for all systems.
      !! Generated from combining the energy-weighted distribution functions
      !! of all systems
-     type(gvector_host_type) :: host_system
+     type(distribs_host_type) :: host_system
      !! Host structure for the distribution functions.
-     type(gvector_type), dimension(:), allocatable :: system
+     type(distribs_type), dimension(:), allocatable :: system
      !! Distribution functions for each system.
      type(element_type), dimension(:), allocatable :: element_info
      !! Information about the elements in the container.
@@ -211,9 +151,9 @@ module evolver
      
      procedure, pass(this) :: set_best_energy
      !! Set the best energy and system in the container.
-     procedure, pass(this) :: initialise_gvectors
+     procedure, pass(this) :: initialise_distribs
      !! Initialise the distribution functions in the container.
-     procedure, pass(this) :: set_gvector_to_default
+     procedure, pass(this) :: set_distribs_to_default
      !! Set the total distribution function to the default value.
      procedure, pass(this) :: evolve
      !! Evolve the learned distribution function.
@@ -233,13 +173,13 @@ module evolver
      !! Return the index for element_info given one element.
      procedure, pass(this) :: get_bin
      !! Return the bin index for a given distance.
-  end type gvector_container_type
+  end type distribs_container_type
 
-  interface gvector_container_type
+  interface distribs_container_type
     !! Interface for the distribution functions container.
-    module function init_gvector_container( &
+    module function init_distribs_container( &
          nbins, width, sigma, cutoff_min, cutoff_max &
-         ) result(gvector_container)
+         ) result(distribs_container)
          !! Initialise the distribution functions container.
          integer, dimension(3), intent(in), optional :: nbins
          !! Optional. Number of bins for the 2-, 3-, and 4-body distribution
@@ -250,19 +190,19 @@ module function init_gvector_container( &
          real(real12), dimension(3), intent(in), optional :: &
               cutoff_min, cutoff_max
          !! Optional. Minimum and maximum cutoff for the 2-, 3-, and 4-body.
-         type(gvector_container_type) :: gvector_container
+         type(distribs_container_type) :: distribs_container
          !! Instance of the distribution functions container.
-    end function init_gvector_container
-  end interface gvector_container_type
+    end function init_distribs_container
+  end interface distribs_container_type
 
 
   contains
   
 !###############################################################################
-  module function init_gvector_container( &
+  module function init_distribs_container( &
        nbins, width, sigma, &
        cutoff_min, cutoff_max ) &
-       result(gvector_container)
+       result(distribs_container)
     !! Initialise the distribution functions container.
     implicit none
 
@@ -275,7 +215,7 @@ module function init_gvector_container( &
     !! 4-body.
     real(real12), dimension(3), intent(in), optional :: cutoff_min, cutoff_max
     !! Optional. Minimum and maximum cutoff for the 2-, 3-, and 4-body.
-    type(gvector_container_type) :: gvector_container
+    type(distribs_container_type) :: distribs_container
     !! Instance of the distribution functions container.
 
     ! Local variables
@@ -284,37 +224,39 @@ module function init_gvector_container( &
 
 
     if(present(nbins))then
-       if(all(nbins .gt. 0)) gvector_container%nbins = nbins
+       if(all(nbins .gt. 0)) distribs_container%nbins = nbins
     end if
 
     if(present(width))then
-       if(all(width.ge.0._real12)) gvector_container%width = width
+       if(all(width.ge.0._real12)) distribs_container%width = width
     end if
 
     if(present(sigma))then
-       if(all(sigma.ge.0._real12)) gvector_container%sigma = sigma
+       if(all(sigma.ge.0._real12)) distribs_container%sigma = sigma
     end if
 
     if(present(cutoff_min))then
        if(any(cutoff_min.ge.0._real12)) &
-            gvector_container%cutoff_min = cutoff_min
+            distribs_container%cutoff_min = cutoff_min
     end if
     if(present(cutoff_max))then
        if(all(cutoff_max.ge.0._real12)) &
-            gvector_container%cutoff_max = cutoff_max
+            distribs_container%cutoff_max = cutoff_max
     end if
-    if(any(gvector_container%cutoff_max .le. gvector_container%cutoff_min))then
+    if( &
+         any(distribs_container%cutoff_max .le. distribs_container%cutoff_min) &
+    )then
        write(stop_msg,*) &
             "cutoff_max <= cutoff_min" // &
             achar(13) // achar(10) // &
-            "cutoff min: ", gvector_container%cutoff_min, &
+            "cutoff min: ", distribs_container%cutoff_min, &
             achar(13) // achar(10) // &
-            "cutoff max: ", gvector_container%cutoff_max
+            "cutoff max: ", distribs_container%cutoff_max
        call stop_program( stop_msg )
        return
     end if
 
-  end function init_gvector_container
+  end function init_distribs_container
 !###############################################################################
 
 
@@ -325,7 +267,7 @@ subroutine set_width(this, width)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent. Instance of distribution functions container.
     real(real12), dimension(3), intent(in) :: width
     !! Width of the gaussians used in the 2-, 3-, and 4-body
@@ -344,7 +286,7 @@ subroutine set_sigma(this, sigma)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent. Instance of distribution functions container.
     real(real12), dimension(3), intent(in) :: sigma
     !! Sigma of the gaussians used in the 2-, 3-, and 4-body distribution
@@ -362,7 +304,7 @@ subroutine set_cutoff_min(this, cutoff_min)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent. Instance of distribution functions container.
     real(real12), dimension(3), intent(in) :: cutoff_min
     !! Minimum cutoff for the 2-, 3-, and 4-body distribution functions.
@@ -379,7 +321,7 @@ subroutine set_cutoff_max(this, cutoff_max)
     implicit none
    
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent. Instance of distribution functions container.
     real(real12), dimension(3), intent(in) :: cutoff_max
     !! Maximum cutoff for the 2-, 3-, and 4-body distribution functions.
@@ -396,7 +338,7 @@ subroutine set_radius_distance_tol(this, radius_distance_tol)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent. Instance of distribution functions container.
     real(real12), dimension(4), intent(in) :: radius_distance_tol
     !! Tolerance for the distance between atoms for 3- and 4-body.
@@ -407,73 +349,6 @@ end subroutine set_radius_distance_tol
 !###############################################################################
 
 
-!###############################################################################
-  subroutine set_host(this, host)
-    !! Set the host structure for the distribution functions.
-    !!
-    !! distribution function not needed for host
-    implicit none
-
-    ! Arguments
-    class(gvector_host_type), intent(inout) :: this
-    !! Parent. Instance of distribution functions container.
-    type(basis_type), intent(in) :: host
-    !! Host structure for the distribution functions.
-
-    ! Local variables
-    integer :: i, is, js
-    !! Loop indices.
-
-    call this%basis%copy(host)
-    this%defined = .true.
-    allocate(this%pair_index(this%basis%nspec, this%basis%nspec))
-    i = 0
-    do is = 1, this%basis%nspec
-       do js = is, this%basis%nspec, 1
-          i = i + 1
-          this%pair_index(js,is) = i
-          this%pair_index(is,js) = i
-       end do
-   end do
-   if(allocated(this%df_2body)) deallocate(this%df_2body)
-   if(allocated(this%df_3body)) deallocate(this%df_3body)
-   if(allocated(this%df_4body)) deallocate(this%df_4body)
-
-  end subroutine set_host
-!###############################################################################
-
-
-!###############################################################################
-  subroutine calculate_interface_energy(this, element_info)
-    !! Calculate the interface formation energy of the host.
-    implicit none
-
-    ! Arguments
-    class(gvector_host_type), intent(inout) :: this
-    !! Parent. Instance of host type.
-    type(element_type), dimension(:), intent(in) :: element_info
-    !! List of elements and properties.
-
-    ! Local variables
-    integer :: is, idx1
-    !! Loop indices.
-
-    this%interface_energy = this%energy
-    do is = 1, size(this%element_symbols)
-       idx1 = findloc( [ element_info(:)%name ], &
-                       this%element_symbols(is), dim=1)
-       if(idx1.lt.1)then
-          call stop_program( "Species not found in species list" )
-          return
-       end if
-       this%interface_energy = this%interface_energy - &
-            this%stoichiometry(is) * element_info(idx1)%energy
-    end do
-
-  end subroutine calculate_interface_energy
-!###############################################################################
-
-
 !###############################################################################
   subroutine create( &
        this, basis_list, energy_above_hull_list, deallocate_systems &
@@ -481,7 +356,7 @@ subroutine create( &
     !! create the distribution functions from the input file
     implicit none
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent. Instance of distribution functions container.
     type(basis_type), dimension(:), intent(in) :: basis_list
     !! List of basis structures.
@@ -502,7 +377,7 @@ subroutine create( &
        write(stop_msg,*) "element_database not allocated" // &
             achar(13) // achar(10) // &
             "Run the set_element_energies() procedure of " // &
-            "gvector_container_type before calling create()"
+            "distribs_container_type before calling create()"
        call stop_program( stop_msg )
        return
     end if
@@ -573,7 +448,7 @@ subroutine update( &
     !! update the distribution functions from the input file
     implicit none
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent. Instance of distribution functions container.
     type(basis_type), dimension(:), intent(in) :: basis_list
     !! List of basis structures.
@@ -656,7 +531,7 @@ subroutine update( &
           write(stop_msg,*) "host not set" // &
                achar(13) // achar(10) // &
                "Run the set_host() procedure of parent of" // &
-               "gvector_container_type before calling create()"
+               "distribs_container_type before calling create()"
           call stop_program( stop_msg )
           return
        else
@@ -696,7 +571,7 @@ subroutine deallocate_systems(this)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent. Instance of distribution functions container.
 
     deallocate(this%system)
@@ -714,7 +589,7 @@ subroutine write(this, file)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(in) :: this
+    class(distribs_container_type), intent(in) :: this
     !! Parent. Instance of distribution functions container.
     character(*), intent(in) :: file
     !! Filename to write the distribution functions to.
@@ -773,7 +648,7 @@ subroutine read(this, file)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent. Instance of distribution functions container.
     character(*), intent(in) :: file
     !! Filename to read the distribution functions from.
@@ -789,7 +664,7 @@ subroutine read(this, file)
     !! Number of species and pairs.
     character(256) :: buffer
     !! Buffer for reading lines.
-    type(gvector_type) :: system
+    type(distribs_type) :: system
     !! System to read distribution functions into.
 
    
@@ -842,7 +717,7 @@ subroutine write_2body(this, file)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(in) :: this
+    class(distribs_container_type), intent(in) :: this
     !! Parent. Instance of distribution functions container.
     character(*), intent(in) :: file
     !! Filename to write the 2-body distribution functions to.
@@ -893,7 +768,7 @@ subroutine write_3body(this, file)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(in) :: this
+    class(distribs_container_type), intent(in) :: this
     !! Parent. Instance of distribution functions container.
     character(*), intent(in) :: file
     !! Filename to write the 3-body distribution functions to.
@@ -926,7 +801,7 @@ subroutine write_4body(this, file)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(in) :: this
+    class(distribs_container_type), intent(in) :: this
     !! Parent. Instance of distribution functions container.
     character(*), intent(in) :: file
     !! Filename to write the 4-body distribution functions to.
@@ -959,7 +834,7 @@ subroutine add(this, system)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent. Instance of distribution functions container.
     class(*), dimension(..), intent(in) :: system
     !! System to add to the container.
@@ -975,21 +850,21 @@ subroutine add(this, system)
     select rank(system)
     rank(0)
        select type(system)
-       type is (gvector_type)
+       type is (distribs_type)
           this%system = [ this%system, system ]
        type is (basis_type)
           call this%add_basis(system)
        class default
           write(stop_msg,*) "Invalid type for system" // &
                achar(13) // achar(10) // &
-               "Expected type gvector_type or basis_type"
+               "Expected type distribs_type or basis_type"
           call stop_program( stop_msg )
           return
        end select
     rank(1)
        num_structures_previous = size(this%system)
        select type(system)
-       type is (gvector_type)
+       type is (distribs_type)
           this%system = [ this%system, system ]
        type is (basis_type)
           do i = 1, size(system)
@@ -998,7 +873,7 @@ subroutine add(this, system)
        class default
           write(stop_msg,*) "Invalid type for system" // &
                achar(13) // achar(10) // &
-               "Expected type gvector_type or basis_type"
+               "Expected type distribs_type or basis_type"
           call stop_program( stop_msg )
           return
          end select
@@ -1022,13 +897,13 @@ subroutine add_basis(this, basis)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent. Instance of distribution functions container.
     type(basis_type), intent(in) :: basis
     !! Basis to add to the container.
 
     ! Local variables
-    type(gvector_type) :: system
+    type(distribs_type) :: system
     !! System to add to the container.
 
     call system%calculate(basis, width = this%width, &
@@ -1053,7 +928,7 @@ subroutine set_element_info(this)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent of the procedure. Instance of distribution functions container.
 
     ! Local variables
@@ -1099,7 +974,7 @@ subroutine update_element_info(this)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent of the procedure. Instance of distribution functions container.
 
     ! Local variables
@@ -1169,7 +1044,7 @@ subroutine set_element_energy(this, element, energy)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent of the procedure. Instance of distribution functions container.
     character(len=3), intent(in) :: element
     !! Element name.
@@ -1225,7 +1100,7 @@ subroutine set_element_energies(this, elements, energies)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent of the procedure. Instance of distribution functions container.
     character(len=3), dimension(:), intent(in) :: elements
     !! Element names.
@@ -1249,7 +1124,7 @@ subroutine get_element_energies(this, elements, energies)
    implicit none
 
    ! Arguments
-   class(gvector_container_type), intent(in) :: this
+   class(distribs_container_type), intent(in) :: this
    !! Parent of the procedure. Instance of distribution functions container.
    character(len=3), dimension(:), allocatable, intent(out) :: elements
    !! Element names.
@@ -1281,7 +1156,7 @@ subroutine get_element_energies_staticmem(this, elements, energies)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(in) :: this
+    class(distribs_container_type), intent(in) :: this
     !! Parent of the procedure. Instance of distribution functions container.
     character(len=3), dimension(size(this%element_info,1)), intent(out) :: &
          elements
@@ -1309,7 +1184,7 @@ subroutine set_bond_info(this)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent of the procedure. Instance of distribution functions container.
 
     ! Local variables
@@ -1423,7 +1298,7 @@ subroutine update_bond_info(this)
    implicit none
 
    ! Arguments
-   class(gvector_container_type), intent(inout) :: this
+   class(distribs_container_type), intent(inout) :: this
    !! Parent of the procedure. Instance of distribution functions container.
 
    ! Local variables
@@ -1526,7 +1401,7 @@ subroutine set_bond_radius(this, elements, radius)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent of the procedure. Instance of distribution functions container.
     character(len=3), dimension(2), intent(in) :: elements
     !! Element name.
@@ -1591,7 +1466,7 @@ subroutine set_bond_radii(this, elements, radii)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent of the procedure. Instance of distribution functions container.
     character(len=3), dimension(:,:), intent(in) :: elements
     !! Element names.
@@ -1617,7 +1492,7 @@ subroutine get_bond_radii(this, elements, radii)
    implicit none
 
    ! Arguments
-   class(gvector_container_type), intent(in) :: this
+   class(distribs_container_type), intent(in) :: this
    !! Parent of the procedure. Instance of distribution functions container.
    character(len=3), dimension(:,:), allocatable, intent(out) :: elements
    !! Element pair names.
@@ -1649,7 +1524,7 @@ subroutine get_bond_radii_staticmem(this, elements, radii)
     implicit none
 
    ! Arguments
-    class(gvector_container_type), intent(in) :: this
+    class(distribs_container_type), intent(in) :: this
     !! Parent of the procedure. Instance of distribution functions container.
     character(len=3), dimension(size(this%bond_info,1),2), intent(out) :: &
          elements
@@ -1677,7 +1552,7 @@ subroutine set_best_energy(this)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent of the procedure. Instance of distribution functions container.
 
     ! Local variables
@@ -1784,7 +1659,7 @@ pure function get_pair_index(this, species1, species2) result(idx)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(in) :: this
+    class(distribs_container_type), intent(in) :: this
     !! Parent of the procedure. Instance of distribution functions container.
     character(len=3), intent(in) :: species1, species2
     !! Element names.
@@ -1816,7 +1691,7 @@ pure function get_element_index(this, species) result(idx)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(in) :: this
+    class(distribs_container_type), intent(in) :: this
     !! Parent of the procedure. Instance of distribution functions container.
     character(len=3), intent(in) :: species
     !! Element name.
@@ -1833,45 +1708,13 @@ end function get_element_index
 !###############################################################################
 
 
-!###############################################################################
-  subroutine set_host_element_map(this, element_info)
-    !! Set the host element map for the container.
-    implicit none
-
-    ! Arguments
-    class(gvector_host_type), intent(inout) :: this
-    !! Parent of the procedure. Instance of distribution functions container.
-    type(element_type), dimension(:), intent(in) :: element_info
-    !! Element information.
-
-    ! Local variables
-    integer :: is, js
-    !! Index of the elements in the element_info array.
-
-    if(.not.this%defined)then
-       call stop_program( "Host not defined" )
-       return
-    end if
-    if(allocated(this%element_map)) deallocate(this%element_map)
-    allocate(this%element_map(this%basis%nspec))
-    do is = 1, this%basis%nspec
-       this%element_map(is) = findloc(&
-            [ element_info(:)%name ], &
-            this%basis%spec(is)%name, dim=1 &
-       )
-    end do
-
-  end subroutine set_host_element_map
-!###############################################################################
-
-
 !###############################################################################
   pure function get_bin(this, value, dim) result(bin)
     !! Get the bin index for a value in a dimension.
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(in) :: this
+    class(distribs_container_type), intent(in) :: this
     !! Parent of the procedure. Instance of distribution functions container.
     real(real12), intent(in) :: value
     !! Value to get the bin index for.
@@ -1894,12 +1737,12 @@ end function get_bin
 
 
 !###############################################################################
-  subroutine initialise_gvectors(this)
+  subroutine initialise_distribs(this)
     !! Initialise the g-vectors for the container.
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent of the procedure. Instance of distribution functions container.
 
     ! Local variables
@@ -1919,17 +1762,17 @@ subroutine initialise_gvectors(this)
     allocate(this%in_dataset_3body(size(this%element_info)), source = .false. )
     allocate(this%in_dataset_4body(size(this%element_info)), source = .false. )
 
-  end subroutine initialise_gvectors
+  end subroutine initialise_distribs
 !###############################################################################
 
 
 !###############################################################################
-  subroutine set_gvector_to_default(this, body, index)
-    !! Initialise the g-vectors for index of body distribution function.
+  subroutine set_distribs_to_default(this, body, index)
+    !! Initialise the distribs for index of body distribution function.
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent of the procedure. Instance of distribution functions container.
     integer, intent(in) :: body
     !! Body distribution function to initialise.
@@ -1956,7 +1799,7 @@ subroutine set_gvector_to_default(this, body, index)
        if(abs(bonds(1)).lt.1.E-6)then
           call stop_program( "Bond radius is zero" )
        end if
-       this%total%df_2body(:,index) = weight * height * get_gvector( &
+       this%total%df_2body(:,index) = weight * height * get_distrib( &
                           bonds , &
                           this%nbins(1), eta, this%width(1), &
                           this%cutoff_min(1), &
@@ -1968,7 +1811,7 @@ subroutine set_gvector_to_default(this, body, index)
        this%total%df_4body(:,index) = 1._real12/this%nbins(3)
     end if
 
-  end subroutine set_gvector_to_default
+  end subroutine set_distribs_to_default
 !###############################################################################
 
 
@@ -1978,9 +1821,9 @@ subroutine evolve(this, system)
     implicit none
 
     ! Arguments
-    class(gvector_container_type), intent(inout) :: this
+    class(distribs_container_type), intent(inout) :: this
     !! Parent of the procedure. Instance of distribution functions container.
-    type(gvector_type), dimension(..), intent(in), optional :: system
+    type(distribs_type), dimension(..), intent(in), optional :: system
     !! Optional. System to add to the container.
 
     ! Local variables
@@ -2023,12 +1866,12 @@ subroutine evolve(this, system)
 
 
     !---------------------------------------------------------------------------
-    ! initialise the total gvectors and get best energies from lowest
-    ! formation energy system
+    ! initialise the total distribution functions and get best energies from
+    ! lowest formation energy system
     !---------------------------------------------------------------------------
     if(.not.allocated(this%total%df_2body))then
        call this%set_best_energy()
-       call this%initialise_gvectors()
+       call this%initialise_distribs()
     else
        best_energy_pair_old = this%best_energy_pair
        best_energy_per_species_old = this%best_energy_per_species
@@ -2127,7 +1970,7 @@ subroutine evolve(this, system)
     end if
 
     !---------------------------------------------------------------------------
-    ! loop over all systems to calculate the total gvectors
+    ! loop over all systems to calculate the generalised distribution functions
     !---------------------------------------------------------------------------
     num_evaluated = 0
     do i = this%num_evaluated_allocated + 1, size(this%system), 1
@@ -2168,7 +2011,7 @@ subroutine evolve(this, system)
        energy = energy / this%system(i)%num_atoms
        j = 0
        !------------------------------------------------------------------------
-       ! loop over all species in the system to add the gvectors
+       ! loop over all species in the system to add the distributions
        !------------------------------------------------------------------------
        do is = 1, size(this%system(i)%element_symbols)
 
@@ -2243,19 +2086,19 @@ subroutine evolve(this, system)
    !----------------------------------------------------------------------------
    do j = 1, size(this%total%df_2body,2)
       if(all(abs(this%total%df_2body(:,j)).lt.1.E-6))then
-         call this%set_gvector_to_default(2, j)
+         call this%set_distribs_to_default(2, j)
       else
          this%in_dataset_2body(j) = .true.
       end if
    end do
    do is = 1, size(this%element_info)
       if(all(abs(this%total%df_3body(:,is)).lt.1.E-6))then
-         call this%set_gvector_to_default(3, is)
+         call this%set_distribs_to_default(3, is)
       else
          this%in_dataset_3body(is) = .true.
       end if
       if(all(abs(this%total%df_4body(:,is)).lt.1.E-6))then
-         call this%set_gvector_to_default(4, is)
+         call this%set_distribs_to_default(4, is)
       else
          this%in_dataset_4body(is) = .true.
       end if
@@ -2301,517 +2144,4 @@ subroutine evolve(this, system)
   end subroutine evolve
 !###############################################################################
 
-
-!###############################################################################
-  subroutine calculate(this, basis, &
-       nbins, width, sigma, cutoff_min, cutoff_max, radius_distance_tol)
-    !! Calculate the distribution functions for the container.
-    !!
-    !! This procedure calculates the 2-, 3-, and 4-body distribution function 
-    !! for a given atomic structure (i.e. basis).
-    implicit none
-
-    ! Arguments
-    class(gvector_type), intent(inout) :: this
-    !! Parent of the procedure. Instance of distribution functions container.
-    type(basis_type), intent(in) :: basis
-    !! Atomic structure.
-    integer, dimension(3), intent(in), optional :: nbins
-    !! Optional. Number of bins for the distribution functions.
-    real(real12), dimension(3), intent(in), optional :: width, sigma
-    !! Optional. Width and sigma for the distribution functions.
-    real(real12), dimension(3), intent(in), optional :: cutoff_min, cutoff_max
-    !! Optional. Cutoff minimum and maximum for the distribution functions.
-    real(real12), dimension(4), intent(in), optional :: radius_distance_tol
-    !! Tolerance for the distance between atoms for 3- and 4-body.
-
-    ! Local variables
-    integer, dimension(3) :: nbins_
-    !! Number of bins for the distribution functions.
-    real(real12), dimension(3) :: sigma_
-    !! Sigma for the distribution functions.
-    real(real12), dimension(3) :: width_
-    !! Width of the bins for the distribution functions.
-    real(real12), dimension(3) :: cutoff_min_
-    !! Cutoff minimum for the distribution functions.
-    real(real12), dimension(3) :: cutoff_max_
-    !! Cutoff maximum for the distribution functions.
-    type(element_bond_type), dimension(:), allocatable :: bond_info
-    !! Bond information for radii.
-    real(real12), dimension(4) :: radius_distance_tol_
-    !! Tolerance for the distance between atoms for 3- and 4-body.
-
-
-    integer :: i, b, itmp1, idx
-    !! Loop index.
-    integer :: is, js, ia, ja, ka, la
-    !! Loop index.
-    integer :: num_pairs
-    !! Number of pairs and angles.
-    real(real12) :: bondlength
-    !! Temporary real variables.
-    logical :: success
-    !! Boolean for success.
-    type(extended_basis_type) :: basis_extd
-    !! Extended basis of the system.
-    type(extended_basis_type) :: neighbour_basis
-    !! Basis for storing neighbour data.
-    real(real12), dimension(3) :: eta
-    !! Parameters for the distribution functions.
-    real(real12), allocatable, dimension(:) :: angle_list, bondlength_list, &
-         distance
-    !! Temporary real arrays.
-    integer, allocatable, dimension(:,:) :: pair_index
-    !! Index of element pairs.
-
-
-    !---------------------------------------------------------------------------
-    ! initialise optional variables
-    !---------------------------------------------------------------------------
-    if(present(cutoff_min))then
-       cutoff_min_ = cutoff_min
-    else
-       cutoff_min_ = [0.5_real12, 0._real12, 0._real12]
-    end if
-    if(present(cutoff_max))then
-       cutoff_max_ = cutoff_max
-    else
-       cutoff_max_ = [6._real12, pi, pi]
-    end if
-    if(present(width))then
-       width_ = width
-    else
-       width_ = [0.25_real12, pi/64._real12, pi/64._real12]
-    end if
-    if(present(sigma))then
-       sigma_ = sigma
-    else
-       sigma_ = [0.1_real12, 0.1_real12, 0.1_real12]
-    end if
-    if(present(nbins))then
-       nbins_ = nbins
-       width_ = ( cutoff_max_ - cutoff_min_ )/real( nbins_ - 1, real12 )
-    else
-       nbins_ = 1 + nint( (cutoff_max_ - cutoff_min_)/width_ )
-    end if
-    if(present(radius_distance_tol))then
-       radius_distance_tol_ = radius_distance_tol
-    else
-       radius_distance_tol_ = [1.5_real12, 2.5_real12, 3._real12, 6._real12]
-    end if
-       
-
-
-    !---------------------------------------------------------------------------
-    ! get the number of pairs of species
-    ! (this uses a combination calculator with repetition)
-    !---------------------------------------------------------------------------
-    num_pairs = nint(gamma(real(basis%nspec + 2, real12)) / &
-                ( gamma(real(basis%nspec, real12)) * gamma( 3._real12 ) ))
-    allocate(this%element_symbols(basis%nspec))
-    do is = 1, basis%nspec
-       this%element_symbols(is) = strip_null(basis%spec(is)%name)
-    end do
-    i = 0
-    allocate(bond_info(num_pairs))
-    allocate(pair_index(basis%nspec,basis%nspec))
-    do is = 1, basis%nspec
-       do js = is, basis%nspec, 1
-          i = i + 1
-          pair_index(js,is) = i
-          pair_index(is,js) = i
-          call bond_info(i)%set( this%element_symbols(is), &
-                                 this%element_symbols(js), success &
-          )
-          if(success) cycle
-          call set_bond_radius_to_default( [ &
-               this%element_symbols(is), &
-               this%element_symbols(js) ] &
-          )
-          call bond_info(i)%set( this%element_symbols(is), &
-                                 this%element_symbols(js), success &
-          )
-       end do
-    end do
-
-
-    !---------------------------------------------------------------------------
-    ! get the stoichiometry, energy, and number of atoms
-    !---------------------------------------------------------------------------
-    this%stoichiometry = basis%spec(:)%num
-    this%energy = basis%energy
-    this%num_atoms = basis%natom
-
-
-    !---------------------------------------------------------------------------
-    ! calculate the gaussian width and allocate the distribution functions
-    !---------------------------------------------------------------------------
-    eta = 1._real12 / ( 2._real12 * sigma_**2._real12 )
-    allocate(this%num_pairs(num_pairs), source = 0)
-    allocate(this%num_per_species(basis%nspec), source = 0)
-    allocate(this%weight_pair(num_pairs), source = 0._real12)
-    allocate(this%weight_per_species(basis%nspec), source = 0._real12)
-    allocate(this%df_2body(nbins_(1), num_pairs), source = 0._real12)
-    allocate(this%df_3body(nbins_(2), basis%nspec), source = 0._real12)
-    allocate(this%df_4body(nbins_(3), basis%nspec), source = 0._real12)
-
-
-    !---------------------------------------------------------------------------
-    ! create the extended basis and neighbour basis
-    !---------------------------------------------------------------------------
-    call basis_extd%copy(basis)
-    call basis_extd%create_images( max_bondlength = cutoff_max_(1) )
-    allocate(bondlength_list(basis_extd%natom+basis_extd%num_images))
-
-    allocate(neighbour_basis%spec(1))
-    allocate(neighbour_basis%image_spec(1))
-    allocate(neighbour_basis%spec(1)%atom( &
-         sum(basis_extd%spec(:)%num)+sum(basis_extd%image_spec(:)%num), 3 &
-    ) )
-    allocate(neighbour_basis%image_spec(1)%atom( &
-         sum(basis_extd%spec(:)%num)+sum(basis_extd%image_spec(:)%num), 3 &
-    ) )
-    neighbour_basis%nspec = basis%nspec
-    neighbour_basis%natom = 0
-    neighbour_basis%num_images = 0
-    neighbour_basis%lat = basis%lat
-
-
-    !---------------------------------------------------------------------------
-    ! calculate the distribution functions
-    !---------------------------------------------------------------------------
-    do is = 1, basis%nspec
-       do ia = 1, basis%spec(is)%num
-          allocate(distance(basis_extd%natom+basis_extd%num_images)) !!! ALLOCATE THIS ONCE AND JUST WRITE OVER ?
-          neighbour_basis%spec(1)%num = 0
-          neighbour_basis%image_spec(1)%num = 0
-          do js = 1, basis%nspec
-             itmp1 = 0
-
-             !------------------------------------------------------------------
-             ! loop over all atoms inside the unit cell
-             !------------------------------------------------------------------
-             atom_loop: do ja = 1, basis_extd%spec(js)%num
-
-                associate( vector =>  matmul( [ &
-                          basis_extd%spec(js)%atom(ja,1:3) - &
-                          basis_extd%spec(is)%atom(ia,1:3) &
-                     ], basis_extd%lat ) &
-                )
-                   bondlength = modu( vector )
-                   
-                   if( bondlength .lt. cutoff_min_(1) .or. &
-                       bondlength .gt. cutoff_max_(1) ) cycle atom_loop
-                  
-                   ! add 2-body bond to store if within tolerances for 3-body
-                   ! distance
-                   if( &
-                        bondlength .ge. &
-                             bond_info(pair_index(is, js))%radius_covalent * &
-                             radius_distance_tol_(1) .and. &
-                        bondlength .le. &
-                             bond_info(pair_index(is, js))%radius_covalent * &
-                             radius_distance_tol_(2) &
-                   ) then
-                      neighbour_basis%spec(1)%num = &
-                           neighbour_basis%spec(1)%num + 1
-                      neighbour_basis%spec(1)%atom( &
-                           neighbour_basis%spec(1)%num,1:3) = vector
-                   end if
-
-                   ! add 2-body bond to store if within tolerances for 4-body
-                   ! distance
-                   if( bondlength .ge. ( & 
-                        bond_info(pair_index(is, js))%radius_covalent * &
-                        radius_distance_tol_(3) ) .and. &
-                       bondlength .le. ( &
-                        bond_info(pair_index(is, js))%radius_covalent * &
-                        radius_distance_tol_(4) ) &
-                   ) then
-                      neighbour_basis%image_spec(1)%num = &
-                           neighbour_basis%image_spec(1)%num + 1
-                      neighbour_basis%image_spec(1)%atom( &
-                           neighbour_basis%image_spec(1)%num,1:3) = vector
-                   end if
-
-                   !if(js.lt.js.or.(is.eq.js.and.ja.le.ia)) cycle
-                   itmp1 = itmp1 + 1
-                   bondlength_list(itmp1) = bondlength
-                   distance(itmp1) = 1._real12
-                
-                end associate
-             end do atom_loop
-
-
-             !------------------------------------------------------------------
-             ! loop over all image atoms outside of the unit cell
-             !------------------------------------------------------------------
-             image_loop: do ja = 1, basis_extd%image_spec(js)%num
-                associate( vector =>  matmul( [ &
-                          basis_extd%image_spec(js)%atom(ja,1:3) - &
-                          basis_extd%spec(is)%atom(ia,1:3) &
-                     ], basis_extd%lat ) &
-                )
-
-                   bondlength = modu( vector )
-                   
-                   if( bondlength .lt. cutoff_min_(1) .or. &
-                       bondlength .gt. cutoff_max_(1) ) cycle image_loop
-                  
-                   ! add 2-body bond to store if within tolerances for 3-body
-                   ! distance
-                   if( &
-                        bondlength .ge. &
-                             bond_info(pair_index(is, js))%radius_covalent * &
-                             radius_distance_tol_(1) .and. &
-                        bondlength .le. &
-                             bond_info(pair_index(is, js))%radius_covalent * &
-                             radius_distance_tol_(2) &
-                   ) then
-                      neighbour_basis%spec(1)%num = &
-                           neighbour_basis%spec(1)%num + 1
-                      neighbour_basis%spec(1)%atom( &
-                           neighbour_basis%spec(1)%num,1:3 &
-                      ) = vector
-                   end if
-
-                   ! add 2-body bond to store if within tolerances for 4-body
-                   ! distance
-                   if( bondlength .ge. ( & 
-                        bond_info(pair_index(is, js))%radius_covalent * &
-                        radius_distance_tol_(3) ) .and. &
-                       bondlength .le. ( &
-                        bond_info(pair_index(is, js))%radius_covalent * &
-                        radius_distance_tol_(4) ) &
-                   ) then
-                      neighbour_basis%image_spec(1)%num = &
-                           neighbour_basis%image_spec(1)%num + 1
-                      neighbour_basis%image_spec(1)%atom( &
-                           neighbour_basis%image_spec(1)%num,1:3 &
-                      ) = vector
-                   end if
-
-                   itmp1 = itmp1 + 1
-                   bondlength_list(itmp1) = bondlength
-                   distance(itmp1) = 1._real12
-                
-                end associate
-             end do image_loop
-
-             !------------------------------------------------------------------
-             ! calculate the 2-body distribution function contributions from
-             ! atom (is,ia) for species pair (is,js)
-             !------------------------------------------------------------------
-             if(itmp1.gt.0)then
-                this%df_2body(:,pair_index(is, js)) = &
-                     this%df_2body(:,pair_index(is, js)) + &
-                     get_gvector( &
-                          bondlength_list(:itmp1), &
-                          nbins_(1), eta(1), width_(1), &
-                          cutoff_min_(1), &
-                          scale_list = distance(:itmp1) &
-                     )
-                this%weight_pair(pair_index(is, js)) = &
-                     this%weight_pair(pair_index(is, js)) + &
-                     4._real12 * sum( &
-                          ( &
-                               bond_info(pair_index(is, js))%radius_covalent / &
-                               bondlength_list(:itmp1) ) ** 2 &
-                     )
-                this%num_pairs(pair_index(is, js)) = &
-                     this%num_pairs(pair_index(is, js)) + itmp1
-                this%weight_per_species(is) = &
-                     this%weight_per_species(is) + &
-                     4._real12 * sum( &
-                          ( &
-                               bond_info(pair_index(is, js))%radius_covalent / &
-                               bondlength_list(:itmp1) ) ** 2 &
-                     )
-                this%num_per_species(is) = this%num_per_species(is) + itmp1
-             end if
-
-          end do
-          deallocate(distance)
-
-
-          !---------------------------------------------------------------------
-          ! calculate the 3-body distribution function for atom (is,ia)
-          !---------------------------------------------------------------------
-          if(neighbour_basis%spec(1)%num.le.1) cycle
-          associate( &
-               num_angles => &
-               triangular_number( neighbour_basis%spec(1)%num - 1 ) &
-          )
-             allocate( angle_list(num_angles), distance(num_angles) )
-          end associate
-          do concurrent ( ja = 1:neighbour_basis%spec(1)%num:1 )
-             do concurrent ( ka = ja + 1:neighbour_basis%spec(1)%num:1 )
-                idx = nint( &
-                     (ja - 1) * (neighbour_basis%spec(1)%num - ja / 2.0) + &
-                     (ka - ja) &
-                )
-                angle_list(idx) = get_angle( &
-                     [ neighbour_basis%spec(1)%atom(ja,:3) ], &
-                     [ neighbour_basis%spec(1)%atom(ka,:3) ] &
-                )
-                distance(idx) = &
-                     ( &
-                          modu(neighbour_basis%spec(1)%atom(ja,:3)) ** 2 * &
-                          modu(neighbour_basis%spec(1)%atom(ka,:3)) ** 2 &
-                     )
-             end do
-          end do
-          this%df_3body(:,is) = this%df_3body(:,is) + &
-               get_gvector( angle_list, &
-                            nbins_(2), eta(2), width_(2), &
-                            cutoff_min_(2), &
-                            scale_list = distance &
-               )
-          deallocate( angle_list, distance )
-
-
-          !---------------------------------------------------------------------
-          ! calculate the 4-body distribution function for atom (is,ia)
-          !---------------------------------------------------------------------
-          if(neighbour_basis%image_spec(1)%num.eq.0) cycle
-          associate( &
-               num_angles => &
-               triangular_number( neighbour_basis%spec(1)%num - 1 ) * &
-               neighbour_basis%image_spec(1)%num &
-          )
-             allocate( angle_list(num_angles), distance(num_angles) )
-          end associate
-          idx = 0
-          do concurrent ( &
-                 ja = 1:neighbour_basis%spec(1)%num:1, &
-                 la = 1:neighbour_basis%image_spec(1)%num:1 &
-          )
-             do concurrent ( ka = ja + 1:neighbour_basis%spec(1)%num:1 )
-                idx = nint( &
-                     (ja - 1) * (neighbour_basis%spec(1)%num - ja / 2.0) + &
-                     (ka - ja - 1) &
-                ) * neighbour_basis%image_spec(1)%num + la
-                angle_list(idx) = &
-                     get_improper_dihedral_angle( &
-                          [ neighbour_basis%spec(1)%atom(ja,:3) ], &
-                          [ neighbour_basis%spec(1)%atom(ka,:3) ], &
-                          [ neighbour_basis%image_spec(1)%atom(la,:3) ] &
-                     )
-                distance(idx) = &
-                    modu(neighbour_basis%spec(1)%atom(ja,:3)) ** 2 * &
-                    modu(neighbour_basis%spec(1)%atom(ka,:3)) ** 2 * &
-                    modu(neighbour_basis%image_spec(1)%atom(la,:3)) ** 2
-             end do
-          end do
-          this%df_4body(:,is) = this%df_4body(:,is) + &
-               get_gvector( angle_list, &
-                            nbins_(3), eta(3), width_(3), &
-                            cutoff_min_(3), &
-                            scale_list = distance &
-               )
-          deallocate( angle_list, distance )
-
-       end do
-    end do
-
-    !---------------------------------------------------------------------------
-    ! apply the cutoff function to the 2-body distribution function
-    !---------------------------------------------------------------------------
-    do b = 1, nbins_(1)
-       this%df_2body(b,:) = this%df_2body(b,:) / ( cutoff_min_(1) + &
-            width_(1) * real(b-1, real12) ) ** 2
-    end do
-
-
-    !---------------------------------------------------------------------------
-    ! renormalise the distribution functions so that area under the curve is 1
-    !---------------------------------------------------------------------------
-    do i = 1, num_pairs
-       if(any(abs(this%df_2body(:,i)).gt.1.E-6))then
-          this%df_2body(:,i) = this%df_2body(:,i) / sum(this%df_2body(:,i))
-       end if
-    end do
-    do is = 1, basis%nspec
-       if(any(abs(this%df_3body(:,is)).gt.1.E-6))then
-          this%df_3body(:,is) = this%df_3body(:,is) / sum(this%df_3body(:,is))
-       end if
-       if(any(abs(this%df_4body(:,is)).gt.1.E-6))then
-          this%df_4body(:,is) = this%df_4body(:,is) / sum(this%df_4body(:,is))
-       end if
-    end do
-
-  end subroutine calculate
-!###############################################################################
-
-
-!###############################################################################
-  function get_gvector(value_list, nbins, eta, width, cutoff_min, &
-       scale_list ) result(gvector)
-    !! Calculate the angular distribution function for a list of values.
-    implicit none
-
-    ! Arguments
-    integer, intent(in) :: nbins
-    !! Number of bins for the distribution functions.
-    real(real12), intent(in) :: eta, width, cutoff_min
-    !! Parameters for the distribution functions.
-    real(real12), dimension(:), intent(in) :: value_list
-    !! List of angles.
-    real(real12), dimension(:), intent(in) :: scale_list
-    !! List of scaling for each angle (distance**3 or distance**4)
-    real(real12), dimension(nbins) :: gvector
-    !! Distribution function for the list of values.
-
-    ! Local variables
-    integer :: i, j, b, bin
-    !! Loop index.
-    integer :: max_num_steps
-    !! Maximum number of steps.
-    integer, dimension(3,2) :: loop_limits
-    !! Loop limits for the 3-body distribution function.
-
-
-    max_num_steps = ceiling( sqrt(16._real12/eta) / width )
-    gvector = 0._real12
-
-    !---------------------------------------------------------------------------
-    ! calculate the gvector for a list of values
-    !---------------------------------------------------------------------------
-    do i = 1, size(value_list), 1
-
-       !------------------------------------------------------------------------
-       ! get the bin closest to the value
-       !------------------------------------------------------------------------
-       bin = nint( ( value_list(i) - cutoff_min ) / width ) + 1
-
-
-       !------------------------------------------------------------------------
-       ! calculate the gaussian for this bond
-       !------------------------------------------------------------------------
-       ! gvector_tmp = 0._real12
-       loop_limits(:,1) = &
-            [ min(nbins, bin), min(nbins, bin + max_num_steps), 1 ]
-       loop_limits(:,2) = &
-            [ max(1, bin - 1), max(1, bin - max_num_steps), -1 ]
-
-
-       !------------------------------------------------------------------------
-       ! do forward and backward loops to add gaussian from its centre
-       !------------------------------------------------------------------------
-       do concurrent ( j = 1:2 )
-          do concurrent ( &
-                 b = loop_limits(1,j):loop_limits(2,j):loop_limits(3,j) )
-             gvector(b) = gvector(b) + &
-                  exp( -eta * ( value_list(i) - &
-                                   ( width * real(b-1, real12) + &
-                                     cutoff_min ) ) ** 2._real12 &
-                  ) / scale_list(i)
-          end do
-       end do
-    end do
-    gvector = gvector * sqrt( eta / pi ) / real(size(value_list,1),real12)
-
-  end function get_gvector
-!###############################################################################
-
-end module evolver
\ No newline at end of file
+end module raffle__distribs_container
\ No newline at end of file
diff --git a/src/fortran/lib/mod_distribs_host.f90 b/src/fortran/lib/mod_distribs_host.f90
new file mode 100644
index 00000000..f6524f8c
--- /dev/null
+++ b/src/fortran/lib/mod_distribs_host.f90
@@ -0,0 +1,146 @@
+module raffle__distribs_host
+  !! Module for handling the host distribution functions.
+  !!
+  !! This module contains the type and procedures for handling the host
+  !! distribution function. Procedures are also provided to calculate the
+  !! interface energy of the host and to set the mapping of host elements to
+  !! the element database.
+  use constants, only: real12
+  use error_handling, only: stop_program
+  use rw_geom, only: basis_type
+  use elements, only: element_type
+  use raffle__distribs, only: distribs_type
+  implicit none
+
+  
+  private
+
+  public :: distribs_host_type
+
+
+  type, extends(distribs_type) :: distribs_host_type
+     !! Type for host information.
+     !!
+     !! This type contains the information regarding the host structure that
+     !! will be used in the grandparent generator type.
+     logical :: defined = .false.
+     !! Boolean whether the host structure has been set.
+     real(real12) :: interface_energy = 0.0_real12
+     !! Energy associated with the formation of the interface in the host.
+     type(basis_type) :: basis
+     !! Host structure.
+     integer, dimension(:,:), allocatable :: pair_index
+     !! Index for the 2-body distribution function.
+     integer, dimension(:), allocatable :: element_map
+     !! Mapping of host elements to distribution function elements.
+   contains
+     procedure, pass(this) :: calculate_interface_energy
+     !! Calculate the interface formation energy of the host.
+     procedure, pass(this) :: set => set_host
+     !! Set the host structure for the distribution functions.
+     procedure, pass(this) :: set_element_map => set_host_element_map
+     !! Set the mapping of host elements to distribution function elements.
+  end type distribs_host_type
+
+
+  contains
+
+!###############################################################################
+  subroutine set_host(this, host)
+    !! Set the host structure for the distribution functions.
+    !!
+    !! distribution function not needed for host
+    implicit none
+
+    ! Arguments
+    class(distribs_host_type), intent(inout) :: this
+    !! Parent. Instance of distribution functions container.
+    type(basis_type), intent(in) :: host
+    !! Host structure for the distribution functions.
+
+    ! Local variables
+    integer :: i, is, js
+    !! Loop indices.
+
+    call this%basis%copy(host)
+    this%defined = .true.
+    allocate(this%pair_index(this%basis%nspec, this%basis%nspec))
+    i = 0
+    do is = 1, this%basis%nspec
+       do js = is, this%basis%nspec, 1
+          i = i + 1
+          this%pair_index(js,is) = i
+          this%pair_index(is,js) = i
+       end do
+   end do
+   if(allocated(this%df_2body)) deallocate(this%df_2body)
+   if(allocated(this%df_3body)) deallocate(this%df_3body)
+   if(allocated(this%df_4body)) deallocate(this%df_4body)
+
+  end subroutine set_host
+!###############################################################################
+
+
+!###############################################################################
+  subroutine calculate_interface_energy(this, element_info)
+    !! Calculate the interface formation energy of the host.
+    implicit none
+
+    ! Arguments
+    class(distribs_host_type), intent(inout) :: this
+    !! Parent. Instance of host type.
+    type(element_type), dimension(:), intent(in) :: element_info
+    !! List of elements and properties.
+
+    ! Local variables
+    integer :: is, idx1
+    !! Loop indices.
+
+    this%interface_energy = this%energy
+    do is = 1, size(this%element_symbols)
+       idx1 = findloc( [ element_info(:)%name ], &
+                       this%element_symbols(is), dim=1)
+       if(idx1.lt.1)then
+          call stop_program( "Species not found in species list" )
+          return
+       end if
+       this%interface_energy = this%interface_energy - &
+            this%stoichiometry(is) * element_info(idx1)%energy
+    end do
+
+  end subroutine calculate_interface_energy
+!###############################################################################
+
+
+!###############################################################################
+  subroutine set_host_element_map(this, element_info)
+    !! Set the host element map for the container.
+    implicit none
+
+    ! Arguments
+    class(distribs_host_type), intent(inout) :: this
+    !! Parent of the procedure. Instance of distribution functions container.
+    type(element_type), dimension(:), intent(in) :: element_info
+    !! Element information.
+
+    ! Local variables
+    integer :: is, js
+    !! Index of the elements in the element_info array.
+
+    if(.not.this%defined)then
+       call stop_program( "Host not defined" )
+       return
+    end if
+    if(allocated(this%element_map)) deallocate(this%element_map)
+    allocate(this%element_map(this%basis%nspec))
+    do is = 1, this%basis%nspec
+       this%element_map(is) = findloc(&
+            [ element_info(:)%name ], &
+            this%basis%spec(is)%name, dim=1 &
+       )
+    end do
+
+  end subroutine set_host_element_map
+!###############################################################################
+
+end module raffle__distribs_host
\ No newline at end of file
diff --git a/src/fortran/lib/mod_evaluator.f90 b/src/fortran/lib/mod_evaluator.f90
index d97ed558..dffbe55d 100644
--- a/src/fortran/lib/mod_evaluator.f90
+++ b/src/fortran/lib/mod_evaluator.f90
@@ -11,7 +11,7 @@ module evaluator
   use rw_geom, only: basis_type
   use extended_geom, only: extended_basis_type
   use edit_geom, only: get_min_dist_between_point_and_atom
-  use evolver, only: gvector_container_type
+  use raffle__distribs_container, only: distribs_container_type
   implicit none
 
 
@@ -22,7 +22,7 @@ module evaluator
 contains
 
 !###############################################################################
-  function evaluate_point( gvector_container, &
+  function evaluate_point( distribs_container, &
        position, species, basis, atom_ignore_list, &
        radius_list &
   ) result(output)
@@ -36,7 +36,7 @@ function evaluate_point( gvector_container, &
     ! Arguments
     integer, intent(in) :: species
     !! Index of the query element.
-    type(gvector_container_type), intent(in) :: gvector_container
+    type(distribs_container_type), intent(in) :: distribs_container
     !! Distribution function (gvector) container.
     type(extended_basis_type), intent(in) :: basis
     !! Basis of the system.
@@ -76,7 +76,7 @@ function evaluate_point( gvector_container, &
     allocate(pair_index(basis%nspec, basis%nspec), source = 0)
     do is = 1, basis%nspec
        do js = 1, basis%nspec
-          pair_index(is, js) = gvector_container%get_pair_index( &
+          pair_index(is, js) = distribs_container%get_pair_index( &
                basis%spec(is)%name, basis%spec(js)%name )
        end do
     end do
@@ -113,18 +113,18 @@ function evaluate_point( gvector_container, &
           end do
           associate( position_store => [ basis%spec(is)%atom(ia,1:3) ] )
              bondlength = modu( matmul(position - position_store, basis%lat) )
-             if( bondlength .gt. gvector_container%cutoff_max(1) ) &
+             if( bondlength .gt. distribs_container%cutoff_max(1) ) &
                  cycle atom_loop
              if( bondlength .lt. ( &
                   radius_list(pair_index(species,is)) * &
-                  gvector_container%radius_distance_tol(1) ) &
+                  distribs_container%radius_distance_tol(1) ) &
              )then
                 ! If the bond length is less than the minimum allowed bond,
                 ! return 0 (i.e. the point is not viable).
                 return
              elseif( bondlength .le. ( &
                     radius_list(pair_index(species,is)) * &
-                    gvector_container%radius_distance_tol(2) ) &
+                    distribs_container%radius_distance_tol(2) ) &
              )then
                 ! If the bond length is within the tolerance of the covalent
                 ! radius of the pair, add the atom to the list of
@@ -137,13 +137,13 @@ function evaluate_point( gvector_container, &
 
              if( bondlength .ge. ( &
                          radius_list(pair_index(species,is)) * &
-                         gvector_container%radius_distance_tol(3) &
+                         distribs_container%radius_distance_tol(3) &
                     ) .and. &
                     bondlength .le. min( &
-                         gvector_container%cutoff_max(1), &
+                         distribs_container%cutoff_max(1), &
                          ( &
                               radius_list(pair_index(species,is)) * &
-                              gvector_container%radius_distance_tol(4) &
+                              distribs_container%radius_distance_tol(4) &
                          ) &
                     ) &
              )then
@@ -161,7 +161,7 @@ function evaluate_point( gvector_container, &
              !------------------------------------------------------------------
              viability_2body = viability_2body + &
              evaluate_2body_contributions( &
-                  gvector_container, bondlength, pair_index(species,is) &
+                  distribs_container, bondlength, pair_index(species,is) &
              )
              num_2body = num_2body + 1
           end associate
@@ -175,16 +175,16 @@ function evaluate_point( gvector_container, &
        image_loop: do ia = 1, basis%image_spec(is)%num, 1
           associate( position_store => [ basis%image_spec(is)%atom(ia,1:3) ] )
              bondlength = modu( matmul(position - position_store, basis%lat) )
-             if( bondlength .gt. gvector_container%cutoff_max(1) ) &
+             if( bondlength .gt. distribs_container%cutoff_max(1) ) &
                   cycle image_loop
              if( bondlength .lt. ( &
                   radius_list(pair_index(species,is)) * &
-                  gvector_container%radius_distance_tol(1) ) &
+                  distribs_container%radius_distance_tol(1) ) &
              )then
                 return
              elseif( bondlength .le. ( &
                     radius_list(pair_index(species,is)) * &
-                    gvector_container%radius_distance_tol(2) ) &
+                    distribs_container%radius_distance_tol(2) ) &
              )then
                 neighbour_basis%spec(is)%num = neighbour_basis%spec(is)%num + 1
                 neighbour_basis%spec(is)%atom( &
@@ -194,13 +194,13 @@ function evaluate_point( gvector_container, &
 
              if( bondlength .ge. ( &
                          radius_list(pair_index(species,is)) * &
-                         gvector_container%radius_distance_tol(3) &
+                         distribs_container%radius_distance_tol(3) &
                     ) .and. &
                     bondlength .le. min( &
-                         gvector_container%cutoff_max(1), &
+                         distribs_container%cutoff_max(1), &
                          ( &
                               radius_list(pair_index(species,is)) * &
-                              gvector_container%radius_distance_tol(4) &
+                              distribs_container%radius_distance_tol(4) &
                          ) &
                     ) &
              )then
@@ -216,7 +216,7 @@ function evaluate_point( gvector_container, &
              !------------------------------------------------------------------
              viability_2body = viability_2body + &
                   evaluate_2body_contributions( &
-                       gvector_container, bondlength, pair_index(species,is) &
+                       distribs_container, bondlength, pair_index(species,is) &
                   )
              num_2body = num_2body + 1
           end associate
@@ -260,7 +260,7 @@ function evaluate_point( gvector_container, &
           )
              num_3body = num_3body + 1
              viability_3body = viability_3body * &
-                   evaluate_3body_contributions( gvector_container, &
+                   evaluate_3body_contributions( distribs_container, &
                       position_1, &
                       position_2, &
                       neighbour_basis, species, [is, ia], num_3body &
@@ -276,7 +276,7 @@ function evaluate_point( gvector_container, &
                    ! other atoms
                    !------------------------------------------------------------
                    viability_4body = viability_4body * &
-                        evaluate_4body_contributions( gvector_container, &
+                        evaluate_4body_contributions( distribs_container, &
                            position_1, &
                            position_2, &
                            [neighbour_basis%spec(js)%atom(ja,1:3)], &
@@ -293,14 +293,14 @@ function evaluate_point( gvector_container, &
     ! Normalise the angular viabilities
     !---------------------------------------------------------------------------
     if(num_3body.eq.0)then
-       viability_3body = gvector_container%viability_3body_default
+       viability_3body = distribs_container%viability_3body_default
     else
        viability_3body = viability_3body ** ( &
             1._real12 / real(num_3body,real12) &
        )
     end if
     if(num_4body.eq.0)then
-       viability_4body = gvector_container%viability_4body_default
+       viability_4body = distribs_container%viability_4body_default
     else
        viability_4body = viability_4body ** ( &
             1._real12 / real(num_4body,real12) &
@@ -318,14 +318,14 @@ end function evaluate_point
 
 
 !###############################################################################
-  function evaluate_2body_contributions( gvector_container, &
+  function evaluate_2body_contributions( distribs_container, &
        bondlength, pair_index &
   ) result(output)
     !! Return the contribution to the viability from 2-body interactions
     implicit none
 
     ! Arguments
-    type(gvector_container_type), intent(in) :: gvector_container
+    type(distribs_container_type), intent(in) :: distribs_container
     !! Distribution function (gvector) container.
     real(real12), intent(in) :: bondlength
     !! Bond length.
@@ -335,8 +335,8 @@ function evaluate_2body_contributions( gvector_container, &
     !! Contribution to the viability.
 
 
-   output = gvector_container%total%df_2body( &
-        gvector_container%get_bin(bondlength, dim = 1), &
+   output = distribs_container%total%df_2body( &
+        distribs_container%get_bin(bondlength, dim = 1), &
         pair_index &
    )
 
@@ -345,14 +345,14 @@ end function evaluate_2body_contributions
 
 
 !###############################################################################
-  function evaluate_3body_contributions( gvector_container, &
+  function evaluate_3body_contributions( distribs_container, &
        position_1, position_2, basis, species, current_idx, num_3body &
   ) result(output)
     !! Return the contribution to the viability from 3-body interactions
     implicit none
 
     ! Arguments
-    type(gvector_container_type), intent(in) :: gvector_container
+    type(distribs_container_type), intent(in) :: distribs_container
     !! Distribution function (gvector) container.
     real(real12), dimension(3), intent(in) :: position_1, position_2
     !! Positions of the atoms.
@@ -382,16 +382,16 @@ function evaluate_3body_contributions( gvector_container, &
        atom_loop: do ja = 1, basis%spec(js)%num
           if(js.eq.current_idx(1) .and. ja.le.current_idx(2))cycle
           associate( position_store => [ basis%spec(js)%atom(ja,1:3) ] )
-             bin = gvector_container%get_bin( &
+             bin = distribs_container%get_bin( &
                   get_angle( position_2, &
                              position_1, &
                              position_store ), &
                   dim = 2 &
              )
              output = output * &
-                  gvector_container%total%df_3body( &
+                  distribs_container%total%df_3body( &
                        bin, &
-                       gvector_container%host_system%element_map(species) &
+                       distribs_container%host_system%element_map(species) &
                   ) ** ( 1._real12 / real( num_3body_local, real12 ) )
           end associate
        end do atom_loop
@@ -406,13 +406,13 @@ end function evaluate_3body_contributions
 
 
 !###############################################################################
-  function evaluate_4body_contributions( gvector_container, &
+  function evaluate_4body_contributions( distribs_container, &
        position_1, position_2, position_3, basis, species ) result(output)
     !! Return the contribution to the viability from 4-body interactions
     implicit none
 
     ! Arguments
-    type(gvector_container_type), intent(in) :: gvector_container
+    type(distribs_container_type), intent(in) :: distribs_container
     !! Distribution function (gvector) container.
     real(real12), dimension(3), intent(in) :: position_1, position_2, position_3
     !! Positions of the atoms.
@@ -438,7 +438,7 @@ function evaluate_4body_contributions( gvector_container, &
     species_loop: do ks = 1, basis%nspec, 1
        atom_loop: do ka = 1, basis%image_spec(ks)%num
           associate( position_store => [ basis%image_spec(ks)%atom(ka,1:3) ] )
-             bin = gvector_container%get_bin( &
+             bin = distribs_container%get_bin( &
                   get_improper_dihedral_angle( &
                                  position_1, &
                                  position_2, &
@@ -448,9 +448,9 @@ function evaluate_4body_contributions( gvector_container, &
                   dim = 3 &
              )
              output = output * &
-                  gvector_container%total%df_4body( &
+                  distribs_container%total%df_4body( &
                        bin, &
-                       gvector_container%host_system%element_map(species) &
+                       distribs_container%host_system%element_map(species) &
                   ) ** ( 1._real12 / real( num_4body_local, real12 ) )
           end associate
        end do atom_loop
diff --git a/src/fortran/lib/mod_generator.f90 b/src/fortran/lib/mod_generator.f90
index f5720b2d..bd99e117 100644
--- a/src/fortran/lib/mod_generator.f90
+++ b/src/fortran/lib/mod_generator.f90
@@ -11,7 +11,7 @@ module generator
   use misc_raffle, only: strip_null, set
   use rw_geom, only: basis_type
   use extended_geom, only: extended_basis_type
-  use evolver, only: gvector_container_type
+  use raffle__distribs_container, only: distribs_container_type
 
   use constants, only: verbose_global => verbose
   use misc_raffle, only: shuffle
@@ -60,7 +60,7 @@ module generator
     !! Offset of the gridpoints.
     real(real12) :: grid_spacing = 0.1_real12
     !! Spacing of the gridpoints.
-    type(gvector_container_type) :: distributions
+    type(distribs_container_type) :: distributions
     !! Distribution function container for the 2-, 3-, and 4-body interactions.
     integer :: max_attempts = 10000
     !! Limit for the number of attempts to place an atom.
diff --git a/src/fortran/raffle.f90 b/src/fortran/raffle.f90
index 507f71fc..c1f499c7 100644
--- a/src/fortran/raffle.f90
+++ b/src/fortran/raffle.f90
@@ -1,13 +1,13 @@
 module raffle
   use constants, only: real12
   use generator, only: raffle_generator_type
-  use evolver, only: gvector_container_type
+  use raffle__distribs_container, only: distribs_container_type
   implicit none
 
 
   private
   public :: real12
-  public :: gvector_container_type
+  public :: distribs_container_type
   public :: raffle_generator_type
 
 
diff --git a/src/raffle/raffle.py b/src/raffle/raffle.py
index a731fc2f..737e7ee5 100644
--- a/src/raffle/raffle.py
+++ b/src/raffle/raffle.py
@@ -581,507 +581,72 @@ def deallocate(self):
             _raffle.f90wrap_basis_type_xnum_array__array_dealloc__items(self._handle)
         
         _dt_array_initialisers = [_init_array_items]
-
-
-    # @staticmethod
-    # def geom_read(unit, lat, bas, length=None):
-    #     """
-    #     geom_read(unit, lat, bas[, length])
-        
-        
-    #     Defined at ../src/lib/mod_rw_geom.f90 lines \
-    #         79-111
-        
-    #     Parameters
-    #     ----------
-    #     unit : int
-    #     lat : float array
-    #     bas : basis
-    #     length : int
-        
-    #     """
-    #     _raffle.f90wrap_rw_geom__geom_read(unit=unit, lat=lat, bas=bas._handle, \
-    #         length=length)
-    
-    # @staticmethod
-    # def geom_write(unit, lat, bas):
-    #     """
-    #     geom_write(unit, lat, bas)
-        
-        
-    #     Defined at ../src/lib/mod_rw_geom.f90 lines \
-    #         117-139
-        
-    #     Parameters
-    #     ----------
-    #     unit : int
-    #     lat : float array
-    #     bas : basis
-        
-    #     """
-    #     _raffle.f90wrap_rw_geom__geom_write(unit=unit, lat=lat, bas=bas._handle)
-    
-    # @staticmethod
-    # def convert_bas(self, latconv):
-    #     """
-    #     outbas = convert_bas(self, latconv)
-        
-        
-    #     Defined at ../src/lib/mod_rw_geom.f90 lines \
-    #         821-840
-        
-    #     Parameters
-    #     ----------
-    #     inbas : basis
-    #     latconv : float array
-        
-    #     Returns
-    #     -------
-    #     outbas : basis
-        
-    #     """
-    #     outbas = _raffle.f90wrap_rw_geom__convert_bas(inbas=self._handle, \
-    #         latconv=latconv)
-    #     outbas = f90wrap.runtime.lookup_class("raffle.basis").from_handle(outbas, \
-    #         alloc=True)
-    #     return outbas
-    
-    # @staticmethod
-    # def clone_bas(self, outbas, inlat=None, outlat=None, trans_dim=None):
-    #     """
-    #     clone_bas(self, outbas[, inlat, outlat, trans_dim])
-        
-        
-    #     Defined at ../src/lib/mod_rw_geom.f90 lines \
-    #         897-967
-        
-    #     Parameters
-    #     ----------
-    #     inbas : basis
-    #     outbas : basis
-    #     inlat : float array
-    #     outlat : float array
-    #     trans_dim : bool
-        
-    #     -----------------------------------------------------------------------------
-    #      determines whether user wants output basis extra translational dimension
-    #     -----------------------------------------------------------------------------
-    #     """
-    #     _raffle.f90wrap_rw_geom__clone_bas(inbas=self._handle, outbas=outbas._handle, \
-    #         inlat=inlat, outlat=outlat, trans_dim=trans_dim)
-    
-    # @property
-    # def igeom_input(self):
-    #     """
-    #     Element igeom_input ftype=integer  pytype=int
-        
-        
-    #     Defined at ../src/lib/mod_rw_geom.f90 line 24
-        
-    #     """
-    #     return _raffle.f90wrap_rw_geom__get__igeom_input()
-    
-    # @igeom_input.setter
-    # def igeom_input(self, igeom_input):
-    #     _raffle.f90wrap_rw_geom__set__igeom_input(igeom_input)
-    
-    # @property
-    # def igeom_output(self):
-    #     """
-    #     Element igeom_output ftype=integer  pytype=int
-        
-        
-    #     Defined at ../src/lib/mod_rw_geom.f90 line 24
-        
-    #     """
-    #     return _raffle.f90wrap_rw_geom__get__igeom_output()
-    
-    # @igeom_output.setter
-    # def igeom_output(self, igeom_output):
-    #     _raffle.f90wrap_rw_geom__set__igeom_output(igeom_output)
-    
-    # def __str__(self):
-    #     ret = ['<rw_geom>{\n']
-    #     ret.append('    igeom_input : ')
-    #     ret.append(repr(self.igeom_input))
-    #     ret.append(',\n    igeom_output : ')
-    #     ret.append(repr(self.igeom_output))
-    #     ret.append('}')
-    #     return ''.join(ret)
     
     _dt_array_initialisers = []
     
 
 rw_geom = Rw_Geom()
 
-class Evolver(f90wrap.runtime.FortranModule):
+class Raffle__Distribs_Container(f90wrap.runtime.FortranModule):
     """
-    Module evolver
+    Module raffle__distribs_container
     
     
-    Defined at ../src/lib/mod_evolver.f90 lines \
-        1-1204
+    Defined at ../fortran/lib/mod_distribs_container.f90 \
+        lines 1-1839
     
     """
-    @f90wrap.runtime.register_class("raffle.gvector_base_type")
-    class gvector_base_type(f90wrap.runtime.FortranDerivedType):
-        """
-        Type(name=gvector_base_type)
-        
-        
-        Defined at ../src/lib/mod_evolver.f90 lines \
-            14-17
-        
-        """
-        def __init__(self, handle=None):
-            """
-            self = Gvector_Base_Type()
-            
-            
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                14-17
-            
-            
-            Returns
-            -------
-            this : Gvector_Base_Type
-            	Object to be constructed
-            
-            
-            Automatically generated constructor for gvector_base_type
-            """
-            f90wrap.runtime.FortranDerivedType.__init__(self)
-            result = _raffle.f90wrap_evolver__gvector_base_type_initialise()
-            self._handle = result[0] if isinstance(result, tuple) else result
-        
-        def __del__(self):
-            """
-            Destructor for class Gvector_Base_Type
-            
-            
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                14-17
-            
-            Parameters
-            ----------
-            this : Gvector_Base_Type
-            	Object to be destructed
-            
-            
-            Automatically generated destructor for gvector_base_type
-            """
-            if self._alloc:
-                _raffle.f90wrap_evolver__gvector_base_type_finalise(this=self._handle)
-        
-        @property
-        def df_2body(self):
-            """
-            Element df_2body ftype=real(real12) pytype=float
-            
-            
-            Defined at ../src/lib/mod_evolver.f90 line 15
-            
-            """
-            array_ndim, array_type, array_shape, array_handle = \
-                _raffle.f90wrap_gvector_base_type__array__df_2body(self._handle)
-            if array_handle in self._arrays:
-                df_2body = self._arrays[array_handle]
-            else:
-                df_2body = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t,
-                                        self._handle,
-                                        _raffle.f90wrap_gvector_base_type__array__df_2body)
-                self._arrays[array_handle] = df_2body
-            return df_2body
-        
-        @df_2body.setter
-        def df_2body(self, df_2body):
-            self.df_2body[...] = df_2body
-        
-        @property
-        def df_3body(self):
-            """
-            Element df_3body ftype=real(real12) pytype=float
-            
-            
-            Defined at ../src/lib/mod_evolver.f90 line 16
-            
-            """
-            array_ndim, array_type, array_shape, array_handle = \
-                _raffle.f90wrap_gvector_base_type__array__df_3body(self._handle)
-            if array_handle in self._arrays:
-                df_3body = self._arrays[array_handle]
-            else:
-                df_3body = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t,
-                                        self._handle,
-                                        _raffle.f90wrap_gvector_base_type__array__df_3body)
-                self._arrays[array_handle] = df_3body
-            return df_3body
-        
-        @df_3body.setter
-        def df_3body(self, df_3body):
-            self.df_3body[...] = df_3body
-        
-        @property
-        def df_4body(self):
-            """
-            Element df_4body ftype=real(real12) pytype=float
-            
-            
-            Defined at ../src/lib/mod_evolver.f90 line 17
-            
-            """
-            array_ndim, array_type, array_shape, array_handle = \
-                _raffle.f90wrap_gvector_base_type__array__df_4body(self._handle)
-            if array_handle in self._arrays:
-                df_4body = self._arrays[array_handle]
-            else:
-                df_4body = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t,
-                                        self._handle,
-                                        _raffle.f90wrap_gvector_base_type__array__df_4body)
-                self._arrays[array_handle] = df_4body
-            return df_4body
-        
-        @df_4body.setter
-        def df_4body(self, df_4body):
-            self.df_4body[...] = df_4body
-        
-        def __str__(self):
-            ret = ['<gvector_base_type>{\n']
-            ret.append('    df_2body : ')
-            ret.append(repr(self.df_2body))
-            ret.append(',\n    df_3body : ')
-            ret.append(repr(self.df_3body))
-            ret.append(',\n    df_4body : ')
-            ret.append(repr(self.df_4body))
-            ret.append('}')
-            return ''.join(ret)
-        
-        _dt_array_initialisers = []
-        
-    
-    @f90wrap.runtime.register_class("raffle.gvector_type")
-    class gvector_type(f90wrap.runtime.FortranDerivedType):
-        """
-        Type(name=gvector_type)
-        
-        
-        Defined at ../src/lib/mod_evolver.f90 lines \
-            19-25
-        
-        """
-        def __init__(self, handle=None):
-            """
-            self = Gvector_Type()
-            
-            
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                19-25
-            
-            
-            Returns
-            -------
-            this : Gvector_Type
-            	Object to be constructed
-            
-            
-            Automatically generated constructor for gvector_type
-            """
-            f90wrap.runtime.FortranDerivedType.__init__(self)
-            result = _raffle.f90wrap_evolver__gvector_type_initialise()
-            self._handle = result[0] if isinstance(result, tuple) else result
-        
-        def __del__(self):
-            """
-            Destructor for class Gvector_Type
-            
-            
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                19-25
-            
-            Parameters
-            ----------
-            this : Gvector_Type
-            	Object to be destructed
-            
-            
-            Automatically generated destructor for gvector_type
-            """
-            if self._alloc:
-                _raffle.f90wrap_evolver__gvector_type_finalise(this=self._handle)
-        
-        def calculate(self, lattice, basis, nbins=None, width=None, sigma=None, \
-            cutoff_min=None, cutoff_max=None, radius_distance_tol=None):
-            """
-            calculate__binding__gvector_type(self, lattice, basis[, nbins, width, sigma, \
-                cutoff_min, cutoff_max])
-            
-            
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                747-1135
-            
-            Parameters
-            ----------
-            this : unknown
-            lattice : float array
-            basis : basis
-            nbins : int array
-            width : float array
-            sigma : float array
-            cutoff_min : float array
-            cutoff_max : float array
-            radius_distance_tol : float array
-            
-            --------------------------------------------------------------------------
-             initialise optional variables
-            --------------------------------------------------------------------------
-            """
-            _raffle.f90wrap_evolver__calculate__binding__gvector_type(this=self._handle, \
-                lattice=lattice, basis=basis._handle, nbins=nbins, width=width, sigma=sigma, \
-                cutoff_min=cutoff_min, cutoff_max=cutoff_max, radius_distance_tol=radius_distance_tol)
-        
-        @property
-        def num_atoms(self):
-            """
-            Element num_atoms ftype=integer  pytype=int
-            
-            
-            Defined at ../src/lib/mod_evolver.f90 line 20
-            
-            """
-            return _raffle.f90wrap_gvector_type__get__num_atoms(self._handle)
-        
-        @num_atoms.setter
-        def num_atoms(self, num_atoms):
-            _raffle.f90wrap_gvector_type__set__num_atoms(self._handle, num_atoms)
-        
-        @property
-        def energy(self):
-            """
-            Element energy ftype=real(real12) pytype=float
-            
-            
-            Defined at ../src/lib/mod_evolver.f90 line 21
-            
-            """
-            return _raffle.f90wrap_gvector_type__get__energy(self._handle)
-        
-        @energy.setter
-        def energy(self, energy):
-            _raffle.f90wrap_gvector_type__set__energy(self._handle, energy)
-        
-        @property
-        def stoichiometry(self):
-            """
-            Element stoichiometry ftype=integer pytype=int
-            
-            
-            Defined at ../src/lib/mod_evolver.f90 line 22
-            
-            """
-            array_ndim, array_type, array_shape, array_handle = \
-                _raffle.f90wrap_gvector_type__array__stoichiometry(self._handle)
-            if array_handle in self._arrays:
-                stoichiometry = self._arrays[array_handle]
-            else:
-                stoichiometry = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t,
-                                        self._handle,
-                                        _raffle.f90wrap_gvector_type__array__stoichiometry)
-                self._arrays[array_handle] = stoichiometry
-            return stoichiometry
-        
-        @stoichiometry.setter
-        def stoichiometry(self, stoichiometry):
-            self.stoichiometry[...] = stoichiometry
-        
-        @property
-        def species(self):
-            """
-            Element species ftype=character(len=3) pytype=str
-            
-            
-            Defined at ../src/lib/mod_evolver.f90 line 23
-            
-            """
-            array_ndim, array_type, array_shape, array_handle = \
-                _raffle.f90wrap_gvector_type__array__species(self._handle)
-            if array_handle in self._arrays:
-                species = self._arrays[array_handle]
-            else:
-                species = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t,
-                                        self._handle,
-                                        _raffle.f90wrap_gvector_type__array__species)
-                self._arrays[array_handle] = species
-            return species
-        
-        @species.setter
-        def species(self, species):
-            self.species[...] = species
-        
-        def __str__(self):
-            ret = ['<gvector_type>{\n']
-            ret.append('    num_atoms : ')
-            ret.append(repr(self.num_atoms))
-            ret.append(',\n    energy : ')
-            ret.append(repr(self.energy))
-            ret.append(',\n    stoichiometry : ')
-            ret.append(repr(self.stoichiometry))
-            ret.append(',\n    species : ')
-            ret.append(repr(self.species))
-            ret.append('}')
-            return ''.join(ret)
-        
-        _dt_array_initialisers = []
-        
-    
-    @f90wrap.runtime.register_class("raffle.gvector_container_type")
-    class gvector_container_type(f90wrap.runtime.FortranDerivedType):
+    @f90wrap.runtime.register_class("raffle.distribs_container_type")
+    class distribs_container_type(f90wrap.runtime.FortranDerivedType):
         """
-        Type(name=gvector_container_type)
+        Type(name=distribs_container_type)
         
         
-        Defined at ../src/lib/mod_evolver.f90 lines \
-            30-62
+        Defined at \
+            ../fortran/lib/mod_distribs_container.f90 \
+            lines 25-162
         
         """
         def __init__(self, handle=None):
             """
-            self = Gvector_Container_Type()
+            self = Distribs_Container_Type()
             
             
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                30-62
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 25-162
             
             
             Returns
             -------
-            this : Gvector_Container_Type
+            this : Distribs_Container_Type
             	Object to be constructed
             
             
-            Automatically generated constructor for gvector_container_type
+            Automatically generated constructor for distribs_container_type
             """
             f90wrap.runtime.FortranDerivedType.__init__(self)
-            result = _raffle.f90wrap_evolver__gvector_container_type_initialise()
+            result = \
+                _raffle.f90wrap_raffle__dc__dc_type_initialise()
             self._handle = result[0] if isinstance(result, tuple) else result
         
         def __del__(self):
             """
-            Destructor for class Gvector_Container_Type
+            Destructor for class Distribs_Container_Type
             
             
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                30-62
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 25-162
             
             Parameters
             ----------
-            this : Gvector_Container_Type
+            this : Distribs_Container_Type
             	Object to be destructed
             
             
-            Automatically generated destructor for gvector_container_type
+            Automatically generated destructor for distribs_container_type
             """
             if self._alloc:
-                _raffle.f90wrap_evolver__gvector_container_type_finalise(this=self._handle)
+                _raffle.f90wrap_raffle__dc__dc_type_finalise(this=self._handle)
         
         def set_kBT(self, kBT):
             """
@@ -1116,11 +681,11 @@ def set_weight_method(self, method):
 
         def set_width(self, width):
             """
-            set_width__binding__gvector_container_type(self, width)
+            set_width__binding__dc_type(self, width)
             
             
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                108-118
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 237-247
             
             Parameters
             ----------
@@ -1128,16 +693,16 @@ def set_width(self, width):
             width : float array
             
             """
-            _raffle.f90wrap_evolver__set_width__binding__gvector_container_type(this=self._handle, \
+            _raffle.f90wrap_raffle__dc__set_width__binding__dc_type(this=self._handle, \
                 width=width)
         
         def set_sigma(self, sigma):
             """
-            set_sigma__binding__gvector_container_type(self, sigma)
+            set_sigma__binding__dc_type(self, sigma)
             
             
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                120-130
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 251-261
             
             Parameters
             ----------
@@ -1145,16 +710,16 @@ def set_sigma(self, sigma):
             sigma : float array
             
             """
-            _raffle.f90wrap_evolver__set_sigma__binding__gvector_container_type(this=self._handle, \
+            _raffle.f90wrap_raffle__dc__set_sigma__binding__dc_type(this=self._handle, \
                 sigma=sigma)
         
         def set_cutoff_min(self, cutoff_min):
             """
-            set_cutoff_min__binding__gvector_container_type(self, cutoff_min)
+            set_cutoff_min__binding__dc_type(self, cutoff_min)
             
             
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                132-140
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 265-273
             
             Parameters
             ----------
@@ -1162,16 +727,16 @@ def set_cutoff_min(self, cutoff_min):
             cutoff_min : float array
             
             """
-            _raffle.f90wrap_evolver__set_cutoff_min__binding__gvector_container7007(this=self._handle, \
+            _raffle.f90wrap_raffle__dc__set_cutoff_min__binding__dc_type(this=self._handle, \
                 cutoff_min=cutoff_min)
         
         def set_cutoff_max(self, cutoff_max):
             """
-            set_cutoff_max__binding__gvector_container_type(self, cutoff_max)
+            set_cutoff_max__binding__dc_type(self, cutoff_max)
             
             
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                142-150
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 277-285
             
             Parameters
             ----------
@@ -1179,32 +744,33 @@ def set_cutoff_max(self, cutoff_max):
             cutoff_max : float array
             
             """
-            _raffle.f90wrap_evolver__set_cutoff_max__binding__gvector_container047c(this=self._handle, \
+            _raffle.f90wrap_raffle__dc__set_cutoff_max__binding__dc_type(this=self._handle, \
                 cutoff_max=cutoff_max)
         
         def set_radius_distance_tol(self, radius_distance_tol):
             """
-            set_radius_distance_tol__binding__gvector_container_type(self, radius_distance_tol)
+            set_radius_distance_tol__binding__dc_type(self, \
+                radius_distance_tol)
             
             
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                142-150
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 289-297
             
             Parameters
             ----------
             this : unknown
-            cutoff_max : float array
+            radius_distance_tol : float array
             
             """
-            _raffle.f90wrap_evolver__set_radius_distance_tol__binding__gvector_1dda(this=self._handle, \
+            _raffle.f90wrap_raffle__dc__set_radius_distance_tol__binding__dc_type(this=self._handle, \
                 radius_distance_tol=radius_distance_tol)
         
         def create(self, basis_list, energy_above_hull_list=None, deallocate_systems=True):
             """
-            create__binding__gvector_container_type(self, basis_list)
+            create__binding__dc_type(self, basis_list)
 
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                152-162
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 353-440
 
             Parameters
             ----------
@@ -1221,7 +787,7 @@ def create(self, basis_list, energy_above_hull_list=None, deallocate_systems=Tru
                 if all([isinstance(basis, Atoms) for basis in basis_list]):
                     basis_list = rw_geom.basis_array(basis_list)
 
-            _raffle.f90wrap_evolver__create__binding__gvector_container_type(this=self._handle, \
+            _raffle.f90wrap_raffle__dc__create__binding__dc_type(this=self._handle, \
                 basis_list=basis_list._handle, \
                 energy_above_hull_list=energy_above_hull_list, \
                 deallocate_systems=deallocate_systems \
@@ -1229,10 +795,10 @@ def create(self, basis_list, energy_above_hull_list=None, deallocate_systems=Tru
             
         def update(self, basis_list, energy_above_hull_list=None, from_host=True, deallocate_systems=True):
             """
-            update__binding__gvector_container_type(self, basis_list)
+            update__binding__dc_type(self, basis_list)
 
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                152-162
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                445-503
 
             Parameters
             ----------
@@ -1251,7 +817,7 @@ def update(self, basis_list, energy_above_hull_list=None, from_host=True, deallo
                     basis_list = rw_geom.basis_array(basis_list)
             
 
-            _raffle.f90wrap_evolver__update__binding__gvector_container_type(this=self._handle, \
+            _raffle.f90wrap_raffle__dc__update__binding__dc_type(this=self._handle, \
                 basis_list=basis_list._handle, \
                 energy_above_hull_list=energy_above_hull_list, \
                 from_host=from_host, \
@@ -1260,65 +826,43 @@ def update(self, basis_list, energy_above_hull_list=None, from_host=True, deallo
             
         def deallocate_systems(self):
             """
-            deallocate_systems__binding__gvector_container_type(self)
+            deallocate_systems__binding__dc_type(self)
             
             
-            Defined at /Users/nedtaylor/DCoding/DGit/raffle/src/fortran/lib/mod_evolver.f90 \
-                lines 323-331
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 497-506
             
             Parameters
             ----------
             this : unknown
             
             """
-            _raffle.f90wrap_evolver__deallocate_systems__binding__gvector_conta8f02(this=self._handle)
+            _raffle.f90wrap_raffle__dc__deallocate_systems__binding__dc_type(this=self._handle)
         
-        def add_basis(self, lattice, basis):
+        def add_basis(self, basis):
             """
-            add_basis__binding__gvector_container_type(self, lattice, basis)
+            add_basis__binding__dc_type(self, basis)
             
             
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                415-430
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 776-797
             
             Parameters
             ----------
             this : unknown
-            lattice : float array
-            basis : basis
+            basis : Basis_Type
             
             """
-            _raffle.f90wrap_evolver__add_basis__binding__gvector_container_type(this=self._handle, \
-                lattice=lattice, basis=basis._handle)
+            _raffle.f90wrap_raffle__dc__add_basis__binding__dc_type(this=self._handle, \
+                basis=basis._handle)
         
-        # def set_element_info(self, element_file=None, element_list=None):
-        #     """
-        #     set_element_info__binding__gvector_container_type(self[, element_file, \
-        #         element_list])
-            
-            
-        #     Defined at ../src/lib/mod_evolver.f90 lines \
-        #         436-466
-            
-        #     Parameters
-        #     ----------
-        #     this : unknown
-        #     element_file : str
-        #     element_list : str array
-            
-        #     --------------------------------------------------------------------------
-        #      load the elements database
-        #     --------------------------------------------------------------------------
-        #     """
-        #     _raffle.f90wrap_evolver__set_element_info__binding__gvector_containbcb0(this=self._handle, \
-        #         element_file=element_file, element_list=element_list)
-
         def set_element_energies(self, element_energies):
             """
-            set_element_energies__binding__gvector_container_type(self, element_energies)
-
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                472-526
+            set_element_energies__binding__dc_type(self, element_energies)
+            
+            
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 944-958
             
             Parameters
             ----------
@@ -1328,17 +872,17 @@ def set_element_energies(self, element_energies):
 
             element_list = list(element_energies.keys())
             energies = [element_energies[element] for element in element_list]
-            _raffle.f90wrap_evolver__set_element_energies__binding__gvector_con0537(this=self._handle, \
+            _raffle.f90wrap_raffle__dc__set_element_energies__binding__dc_type(this=self._handle, \
                 elements=element_list, energies=energies)
-
+        
         def get_element_energies(self):
             """
-            get_element_energies_static__binding__gvector_container_type(self, elements, \
+            get_element_energies_static__binding__dc_type(self, elements, \
                 energies)
             
             
-            Defined at /Users/nedtaylor/DCoding/DGit/raffle/src/fortran/lib/mod_evolver.f90 \
-                lines 557-574
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 984-1004
             
             Parameters
             ----------
@@ -1350,11 +894,11 @@ def get_element_energies(self):
             
             """
 
-            num_elements = _raffle.f90wrap_evolver__get__num_elements(self._handle)
+            num_elements = _raffle.f90wrap_raffle__dc__get__num_elements(self._handle)
             elements = numpy.zeros((num_elements,), dtype='S3')
             energies = numpy.zeros((num_elements,), dtype=numpy.float32)
 
-            _raffle.f90wrap_evolver__get_element_energies_staticmem__binding__g4f53(this=self._handle, \
+            _raffle.f90wrap_raffle__dc__get_element_energies_sm__binding__dc_type(this=self._handle, \
                 elements=elements, energies=energies)
             
             # convert the fortran array to a python dictionary
@@ -1365,39 +909,36 @@ def get_element_energies(self):
 
             return element_energies
 
-        def _set_bond_info(self, bond_file=None):
+        def set_bond_info(self):
             """
-            set_bond_info__binding__gvector_container_type(self[, bond_file])
+            set_bond_info__binding__dc_type(self)
             
             
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                472-526
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 1008-1052
             
             Parameters
             ----------
             this : unknown
-            bond_file : str
             
-            --------------------------------------------------------------------------
-             load the element bonds database
-            --------------------------------------------------------------------------
+            ---------------------------------------------------------------------------
+             allocate the bond information array
+            ---------------------------------------------------------------------------
             """
-            _raffle.f90wrap_evolver__set_bond_info__binding__gvector_container_type(this=self._handle, \
-                bond_file=bond_file)
+            _raffle.f90wrap_raffle__dc__set_bond_info__binding__dc_type(this=self._handle)
         
         def set_bond_radius(self, radius_dict):
             """
-            set_bond_radius__binding__gvector_container_type(self, elements, radius)
+            set_bond_radius__binding__dc_type(self, elements, radius)
             
             
-            Defined at /Users/nedtaylor/DCoding/DGit/raffle/src/fortran/lib/mod_evolver.f90 \
-                lines 711-757
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 1197-1247
             
             Parameters
             ----------
             this : unknown
-            elements : str array
-            radius : float
+            radius_dict : dict
             
             ---------------------------------------------------------------------------
              remove python formatting
@@ -1409,22 +950,21 @@ def set_bond_radius(self, radius_dict):
             elements = list(radius_dict.keys()[0])
             radius = radius_dict.values()[0]
 
-            _raffle.f90wrap_evolver__set_bond_radius__binding__gvector_containe7df9(this=self._handle, \
+            _raffle.f90wrap_raffle__dc__set_bond_radius__binding__dc_type(this=self._handle, \
                 elements=elements, radius=radius)
         
         def set_bond_radii(self, radius_dict):
             """
-            set_bond_radii__binding__gvector_container_type(self, elements, radii)
+            set_bond_radii__binding__dc_type(self, elements, radii)
             
             
-            Defined at /Users/nedtaylor/DCoding/DGit/raffle/src/fortran/lib/mod_evolver.f90 \
-                lines 761-776
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 1251-1266
             
             Parameters
             ----------
             this : unknown
-            elements : str array
-            radii : float array
+            radius_dict : dict
             
             """
 
@@ -1437,39 +977,38 @@ def set_bond_radii(self, radius_dict):
                 radii.append(value)
                
 
-            _raffle.f90wrap_evolver__set_bond_radii__binding__gvector_container83c5(this=self._handle, \
+            _raffle.f90wrap_raffle__dc__set_bond_radii__binding__dc_type(this=self._handle, \
                 elements=elements, radii=radii)
         
         def get_bond_radii(self):
             """
-            get_bond_radii_staticmem__binding__gvector_container_type(self, elements, radii)
+            get_bond_radii_staticmem__binding__dc_type(self, elements, \
+                radii)
             
             
-            Defined at /Users/nedtaylor/DCoding/DGit/raffle/src/fortran/lib/mod_evolver.f90 \
-                lines 808-828
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 1292-1312
             
             Parameters
             ----------
             this : unknown
-            elements : str array
-            radii : float array
             
             Returns
             -------
-            element_energies : dict
+            bond_radii : dict
             
             """
 
-            num_elements = _raffle.f90wrap_evolver__get__num_elements(self._handle)
+            num_elements = _raffle.f90wrap_raffle__dc__get__num_elements(self._handle)
             if num_elements == 0:
                 return {}
             num_pairs = round(num_elements * ( num_elements + 1 ) / 2)
             elements = numpy.zeros((num_pairs,2,), dtype='S3', order='F')
             radii = numpy.zeros((num_pairs,), dtype=numpy.float32, order='F')
 
-            _raffle.f90wrap_evolver__get_bond_radii_staticmem__binding__gvectord2e1(this=self._handle, \
+            _raffle.f90wrap_raffle__dc__get_bond_radii_staticmem__binding__dc_type(this=self._handle, \
                 elements=elements, radii=radii)
-            # _raffle.f90wrap_evolver__get_element_energies_staticmem__binding__g4f53(this=self._handle, \
+            # _raffle.f90wrap_raffle__dc__get_bond_radii_staticmem__binding__dc_type(this=self._handle, \
             #     elements=elements, energies=energies)
             
             # convert the fortran array to a python dictionary
@@ -1480,65 +1019,48 @@ def get_bond_radii(self):
 
             return bond_radii
         
-        # def _set_best_energy(self):
-        #     """
-        #     set_best_energy__binding__gvector_container_type(self)
-            
-            
-        #     Defined at ../src/lib/mod_evolver.f90 lines \
-        #         532-554
-            
-        #     Parameters
-        #     ----------
-        #     this : unknown
-            
-        #     """
-        #     _raffle.f90wrap_evolver__set_best_energy__binding__gvector_containe4680(this=self._handle)
-        
-        def initialise_gvectors(self):
+        def initialise_distribs(self):
             """
-            initialise_gvectors__binding__gvector_container_type(self)
+            initialise_distribs__binding__dc_type(self)
             
             
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                600-630
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 1474-1493
             
             Parameters
             ----------
             this : unknown
             
             """
-            _raffle.f90wrap_evolver__initialise_gvectors__binding__gvector_contc1f2(this=self._handle)
+            _raffle.f90wrap_raffle__dc__initialise_distribs__binding__dc_type(this=self._handle)
         
-        def evolve(self, system=None):
+        def evolve(self): #, system=None):
             """
-            evolve__binding__gvector_container_type(self[, system, \
-                deallocate_systems_after_evolve])
+            evolve__binding__dc_type(self)
             
             
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                637-740
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 1539-1838
             
             Parameters
             ----------
             this : unknown
-            system : Gvector_Type array
-            deallocate_systems_after_evolve : bool
             
-            --------------------------------------------------------------------------
-             if present, set the deallocate flag
-            --------------------------------------------------------------------------
+            ---------------------------------------------------------------------------
+             if present, add the system to the container
+            ---------------------------------------------------------------------------
             """
-            _raffle.f90wrap_evolver__evolve__binding__gvector_container_type(this=self._handle, \
-                system=None if system is None else system._handle)
+            _raffle.f90wrap_raffle__dc__evolve__binding__dc_type(this=self._handle)
+            # _raffle.f90wrap_raffle__dc__evolve__binding__dc_type(this=self._handle, \
+            #     system=None if system is None else system._handle)
         
         def write(self, file):
             """
-            write__binding__gvector_container_type(self, file)
+            write__binding__dc_type(self, file)
             
             
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                182-210
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 510-559
             
             Parameters
             ----------
@@ -1546,16 +1068,16 @@ def write(self, file):
             file : str
             
             """
-            _raffle.f90wrap_evolver__write__binding__gvector_container_type(this=self._handle, \
+            _raffle.f90wrap_raffle__dc__write__binding__dc_type(this=self._handle, \
                 file=file)
         
         def read(self, file):
             """
-            read__binding__gvector_container_type(self, file)
+            read__binding__dc_type(self, file)
             
             
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                216-260
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 563-620
             
             Parameters
             ----------
@@ -1563,16 +1085,16 @@ def read(self, file):
             file : str
             
             """
-            _raffle.f90wrap_evolver__read__binding__gvector_container_type(this=self._handle, \
+            _raffle.f90wrap_raffle__dc__read__binding__dc_type(this=self._handle, \
                 file=file)
         
         def write_2body(self, file):
             """
-            write_2body__binding__gvector_container_type(self, file)
+            write_2body__binding__dc_type(self, file)
             
             
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                266-295
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 624-663
             
             Parameters
             ----------
@@ -1580,16 +1102,16 @@ def write_2body(self, file):
             file : str
             
             """
-            _raffle.f90wrap_evolver__write_2body__binding__gvector_container_type(this=self._handle, \
+            _raffle.f90wrap_raffle__dc__write_2body__binding__dc_type(this=self._handle, \
                 file=file)
         
         def write_3body(self, file):
             """
-            write_3body__binding__gvector_container_type(self, file)
+            write_3body__binding__dc_type(self, file)
             
             
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                301-315
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 667-689
             
             Parameters
             ----------
@@ -1597,16 +1119,16 @@ def write_3body(self, file):
             file : str
             
             """
-            _raffle.f90wrap_evolver__write_3body__binding__gvector_container_type(this=self._handle, \
+            _raffle.f90wrap_raffle__dc__write_3body__binding__dc_type(this=self._handle, \
                 file=file)
         
         def write_4body(self, file):
             """
-            write_4body__binding__gvector_container_type(self, file)
+            write_4body__binding__dc_type(self, file)
             
             
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                321-335
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 693-715
             
             Parameters
             ----------
@@ -1614,16 +1136,16 @@ def write_4body(self, file):
             file : str
             
             """
-            _raffle.f90wrap_evolver__write_4body__binding__gvector_container_type(this=self._handle, \
+            _raffle.f90wrap_raffle__dc__write_4body__binding__dc_type(this=self._handle, \
                 file=file)
         
         def get_pair_index(self, species1, species2):
             """
-            idx = get_pair_index__binding__gvector_container_type(self, species1, species2)
+            idx = get_pair_index__binding__dc_type(self, species1, species2)
             
             
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                560-575
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 1408-1430
             
             Parameters
             ----------
@@ -1637,17 +1159,17 @@ def get_pair_index(self, species1, species2):
             
             """
             idx = \
-                _raffle.f90wrap_evolver__get_pair_index__binding__gvector_container4618(this=self._handle, \
+                _raffle.f90wrap_raffle__dc__get_pair_index__binding__dc_type(this=self._handle, \
                 species1=species1, species2=species2)
             return idx
         
         def get_bin(self, value, dim):
             """
-            bin = get_bin__binding__gvector_container_type(self, value, dim)
+            bin = get_bin__binding__dc_type(self, value, dim)
             
             
-            Defined at ../src/lib/mod_evolver.f90 lines \
-                581-594
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                lines 1451-1470
             
             Parameters
             ----------
@@ -1661,7 +1183,7 @@ def get_bin(self, value, dim):
             
             """
             bin = \
-                _raffle.f90wrap_evolver__get_bin__binding__gvector_container_type(this=self._handle, \
+                _raffle.f90wrap_raffle__dc__get_bin__binding__dc_type(this=self._handle, \
                 value=value, dim=dim)
             return bin
         
@@ -1671,50 +1193,15 @@ def num_evaluated(self):
             Element num_evaluated ftype=integer  pytype=int
             
             
-            Defined at /Users/nedtaylor/DCoding/DGit/raffle/src/fortran/lib/mod_evolver.f90 \
-                line 57
-            
-            """
-            return _raffle.f90wrap_gvector_container_type__get__num_evaluated(self._handle)
-        
-        @num_evaluated.setter
-        def num_evaluated(self, num_evaluated):
-            _raffle.f90wrap_gvector_container_type__set__num_evaluated(self._handle, \
-                num_evaluated)
-        
-        @property
-        def num_evaluated_allocated(self):
-            """
-            Element num_evaluated_allocated ftype=integer  pytype=int
-            
-            
-            Defined at /Users/nedtaylor/DCoding/DGit/raffle/src/fortran/lib/mod_evolver.f90 \
-                line 59
-            
-            """
-            return \
-                _raffle.f90wrap_gvector_container_type__get__num_evaluated_allocated(self._handle)
-        
-        @num_evaluated_allocated.setter
-        def num_evaluated_allocated(self, num_evaluated_allocated):
-            _raffle.f90wrap_gvector_container_type__set__num_evaluated_allocated(self._handle, \
-                num_evaluated_allocated)
-        
-        @property
-        def num_evaluated(self):
-            """
-            Element num_evaluated ftype=integer  pytype=int
-            
-            
-            Defined at /Users/nedtaylor/DCoding/DGit/raffle/src/fortran/lib/mod_evolver.f90 \
-                line 82
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                line 30
             
             """
-            return _raffle.f90wrap_gvector_container_type__get__num_evaluated(self._handle)
+            return _raffle.f90wrap_distribs_container_type__get__num_evaluated(self._handle)
         
         @num_evaluated.setter
         def num_evaluated(self, num_evaluated):
-            _raffle.f90wrap_gvector_container_type__set__num_evaluated(self._handle, \
+            _raffle.f90wrap_distribs_container_type__set__num_evaluated(self._handle, \
                 num_evaluated)
         
         @property
@@ -1723,16 +1210,16 @@ def num_evaluated_allocated(self):
             Element num_evaluated_allocated ftype=integer  pytype=int
             
             
-            Defined at /Users/nedtaylor/DCoding/DGit/raffle/src/fortran/lib/mod_evolver.f90 \
-                line 84
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                line 32
             
             """
             return \
-                _raffle.f90wrap_gvector_container_type__get__num_evaluated_allocated(self._handle)
+                _raffle.f90wrap_distribs_container_type__get__num_evaluated_allocated(self._handle)
         
         @num_evaluated_allocated.setter
         def num_evaluated_allocated(self, num_evaluated_allocated):
-            _raffle.f90wrap_gvector_container_type__set__num_evaluated_allocated(self._handle, \
+            _raffle.f90wrap_distribs_container_type__set__num_evaluated_allocated(self._handle, \
                 num_evaluated_allocated)
         
         @property
@@ -1741,31 +1228,32 @@ def kBT(self):
             Element kBT ftype=real(real12) pytype=float
             
             
-            Defined at /Users/nedtaylor/DCoding/DGit/raffle/src/fortran/lib/mod_evolver.f90 \
-                line 66
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                line 34
             
             """
-            return _raffle.f90wrap_gvector_container_type__get__kBT(self._handle)
+            return _raffle.f90wrap_distribs_container_type__get__kbt(self._handle)
         
         @kBT.setter
         def kBT(self, kBT):
-            _raffle.f90wrap_gvector_container_type__set__kBT(self._handle, kBT)
-                
+            _raffle.f90wrap_distribs_container_type__set__kbt(self._handle, kBT)
+        
         @property
         def weight_by_hull(self):
             """
             Element weight_by_hull ftype=logical pytype=bool
             
             
-            Defined at /Users/nedtaylor/DCoding/DGit/raffle/src/fortran/lib/mod_evolver.f90 \
-                line 88
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                line 36
             
             """
-            return _raffle.f90wrap_gvector_container_type__get__weight_by_hull(self._handle)
+            return \
+                _raffle.f90wrap_distribs_container_type__get__weight_by_hull(self._handle)
         
         @weight_by_hull.setter
         def weight_by_hull(self, weight_by_hull):
-            _raffle.f90wrap_gvector_container_type__set__weight_by_hull(self._handle, \
+            _raffle.f90wrap_distribs_container_type__set__weight_by_hull(self._handle, \
                 weight_by_hull)
         
         @property
@@ -1774,17 +1262,18 @@ def nbins(self):
             Element nbins ftype=integer pytype=int
             
             
-            Defined at ../src/lib/mod_evolver.f90 line 33
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                line 54
             
             """
             array_ndim, array_type, array_shape, array_handle = \
-                _raffle.f90wrap_gvector_container_type__array__nbins(self._handle)
+                _raffle.f90wrap_distribs_container_type__array__nbins(self._handle)
             if array_handle in self._arrays:
                 nbins = self._arrays[array_handle]
             else:
                 nbins = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t,
                                         self._handle,
-                                        _raffle.f90wrap_gvector_container_type__array__nbins)
+                                        _raffle.f90wrap_distribs_container_type__array__nbins)
                 self._arrays[array_handle] = nbins
             return nbins
         
@@ -1798,17 +1287,18 @@ def sigma(self):
             Element sigma ftype=real(real12) pytype=float
             
             
-            Defined at ../src/lib/mod_evolver.f90 line 34
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                line 57
             
             """
             array_ndim, array_type, array_shape, array_handle = \
-                _raffle.f90wrap_gvector_container_type__array__sigma(self._handle)
+                _raffle.f90wrap_distribs_container_type__array__sigma(self._handle)
             if array_handle in self._arrays:
                 sigma = self._arrays[array_handle]
             else:
                 sigma = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t,
                                         self._handle,
-                                        _raffle.f90wrap_gvector_container_type__array__sigma)
+                                        _raffle.f90wrap_distribs_container_type__array__sigma)
                 self._arrays[array_handle] = sigma
             return sigma
         
@@ -1822,17 +1312,18 @@ def width(self):
             Element width ftype=real(real12) pytype=float
             
             
-            Defined at ../src/lib/mod_evolver.f90 line 35
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                line 61
             
             """
             array_ndim, array_type, array_shape, array_handle = \
-                _raffle.f90wrap_gvector_container_type__array__width(self._handle)
+                _raffle.f90wrap_distribs_container_type__array__width(self._handle)
             if array_handle in self._arrays:
                 width = self._arrays[array_handle]
             else:
                 width = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t,
                                         self._handle,
-                                        _raffle.f90wrap_gvector_container_type__array__width)
+                                        _raffle.f90wrap_distribs_container_type__array__width)
                 self._arrays[array_handle] = width
             return width
         
@@ -1846,17 +1337,18 @@ def cutoff_min(self):
             Element cutoff_min ftype=real(real12) pytype=float
             
             
-            Defined at ../src/lib/mod_evolver.f90 line 36
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                line 64
             
             """
             array_ndim, array_type, array_shape, array_handle = \
-                _raffle.f90wrap_gvector_container_type__array__cutoff_min(self._handle)
+                _raffle.f90wrap_distribs_container_type__array__cutoff_min(self._handle)
             if array_handle in self._arrays:
                 cutoff_min = self._arrays[array_handle]
             else:
                 cutoff_min = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t,
                                         self._handle,
-                                        _raffle.f90wrap_gvector_container_type__array__cutoff_min)
+                                        _raffle.f90wrap_distribs_container_type__array__cutoff_min)
                 self._arrays[array_handle] = cutoff_min
             return cutoff_min
         
@@ -1870,17 +1362,18 @@ def cutoff_max(self):
             Element cutoff_max ftype=real(real12) pytype=float
             
             
-            Defined at ../src/lib/mod_evolver.f90 line 37
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                line 67
             
             """
             array_ndim, array_type, array_shape, array_handle = \
-                _raffle.f90wrap_gvector_container_type__array__cutoff_max(self._handle)
+                _raffle.f90wrap_distribs_container_type__array__cutoff_max(self._handle)
             if array_handle in self._arrays:
                 cutoff_max = self._arrays[array_handle]
             else:
                 cutoff_max = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t,
                                         self._handle,
-                                        _raffle.f90wrap_gvector_container_type__array__cutoff_max)
+                                        _raffle.f90wrap_distribs_container_type__array__cutoff_max)
                 self._arrays[array_handle] = cutoff_max
             return cutoff_max
         
@@ -1894,64 +1387,64 @@ def radius_distance_tol(self):
             Element radius_distance_tol ftype=real(real12) pytype=float
             
             
-            Defined at /Users/nedtaylor/DCoding/DGit/raffle/src/fortran/lib/mod_evolver.f90 \
-                line 81
+            Defined at ../fortran/lib/mod_distribs_container.f90 \
+                line 70
             
             """
             array_ndim, array_type, array_shape, array_handle = \
-                _raffle.f90wrap_gvector_container_type__array__radius_distance_tol(self._handle)
+                _raffle.f90wrap_distribs_container_type__array__radius_distance_tol(self._handle)
             if array_handle in self._arrays:
                 radius_distance_tol = self._arrays[array_handle]
             else:
                 radius_distance_tol = \
                     f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t,
                                         self._handle,
-                                        _raffle.f90wrap_gvector_container_type__array__radius_distance_tol)
+                                        _raffle.f90wrap_distribs_container_type__array__radius_distance_tol)
                 self._arrays[array_handle] = radius_distance_tol
             return radius_distance_tol
         
         @radius_distance_tol.setter
         def radius_distance_tol(self, radius_distance_tol):
             self.radius_distance_tol[...] = radius_distance_tol
-
-        @property
-        def total(self):
-            """
-            Element total ftype=type(gvector_base_type) pytype=Gvector_Base_Type
+        
+        # @property
+        # def total(self):
+        #     """
+        #     Element total ftype=type(distribs_base_type) pytype=Distribs_Base_Type
             
             
-            Defined at ../src/lib/mod_evolver.f90 line 38
+        #     Defined at ../src/lib/mod_distribs_container.f90 line 38
             
-            """
-            total_handle = _raffle.f90wrap_gvector_container_type__get__total(self._handle)
-            if tuple(total_handle) in self._objs:
-                total = self._objs[tuple(total_handle)]
-            else:
-                total = evolver.gvector_base_type.from_handle(total_handle)
-                self._objs[tuple(total_handle)] = total
-            return total
-        
-        @total.setter
-        def total(self, total):
-            total = total._handle
-            _raffle.f90wrap_gvector_container_type__set__total(self._handle, total)
-        
-        def _init_array_system(self):
-            self.system = f90wrap.runtime.FortranDerivedTypeArray(self,
-                                            _raffle.f90wrap_gvector_container_type__array_getitem__system,
-                                            _raffle.f90wrap_gvector_container_type__array_setitem__system,
-                                            _raffle.f90wrap_gvector_container_type__array_len__system,
-                                            """
-            Element system ftype=type(gvector_type) pytype=Gvector_Type
+        #     """
+        #     total_handle = _raffle.f90wrap_distribs_container_type__get__total(self._handle)
+        #     if tuple(total_handle) in self._objs:
+        #         total = self._objs[tuple(total_handle)]
+        #     else:
+        #         total = distribs.distribs_base_type.from_handle(total_handle)
+        #         self._objs[tuple(total_handle)] = total
+        #     return total
+        
+        # @total.setter
+        # def total(self, total):
+        #     total = total._handle
+        #     _raffle.f90wrap_distribs_container_type__set__total(self._handle, total)
+        
+        # def _init_array_system(self):
+        #     self.system = f90wrap.runtime.FortranDerivedTypeArray(self,
+        #                                     _raffle.f90wrap_distribs_container_type__array_getitem__system,
+        #                                     _raffle.f90wrap_distribs_container_type__array_setitem__system,
+        #                                     _raffle.f90wrap_distribs_container_type__array_len__system,
+        #                                     """
+        #     Element system ftype=type(distribs_type) pytype=Distribs_Type
             
             
-            Defined at ../src/lib/mod_evolver.f90 line 39
+        #     Defined at ../src/lib/mod_distribs_container.f90 line 39
             
-            """, Evolver.gvector_type)
-            return self.system
+        #     """, Distribs.distribs_type)
+        #     return self.system
         
         def __str__(self):
-            ret = ['<gvector_container_type>{\n']
+            ret = ['<distribs_container_type>{\n']
             ret.append('    num_evaluated : ')
             ret.append(repr(self.num_evaluated))
             ret.append(',\n    num_evaluated_allocated : ')
@@ -1972,18 +1465,18 @@ def __str__(self):
             ret.append(repr(self.cutoff_max))
             ret.append(',\n    radius_distance_tol : ')
             ret.append(repr(self.radius_distance_tol))
-            ret.append(',\n    total : ')
-            ret.append(repr(self.total))
+            # ret.append(',\n    total : ')
+            # ret.append(repr(self.total))
             ret.append('}')
             return ''.join(ret)
         
-        _dt_array_initialisers = [_init_array_system]
+        _dt_array_initialisers = []#_init_array_system]
         
     
     _dt_array_initialisers = []
     
 
-evolver = Evolver()
+raffle__distribs_container = Raffle__Distribs_Container()
 
 class Generator(f90wrap.runtime.FortranModule):
     """
@@ -2280,8 +1773,7 @@ def set_grid(self, grid=None, grid_spacing=None, grid_offset=None):
                 grid_offset])
             
             
-            Defined at \
-                /Users/nedtaylor/DCoding/DGit/raffle/src/fortran/lib/mod_generator.f90 lines \
+            Defined at ../fortran/lib/mod_generator.f90 lines \
                 142-173
             
             Parameters
@@ -2300,8 +1792,7 @@ def reset_grid(self):
             reset_grid__binding__raffle_generator(self)
             
             
-            Defined at \
-                /Users/nedtaylor/DCoding/DGit/raffle/src/fortran/lib/mod_generator.f90 lines \
+            Defined at ../fortran/lib/mod_generator.f90 lines \
                 170-176
             
             Parameters
@@ -2457,8 +1948,7 @@ def grid_offset(self):
             Element grid_offset ftype=real pytype=float
             
             
-            Defined at \
-                /Users/nedtaylor/DCoding/DGit/raffle/src/fortran/lib/mod_generator.f90 line \
+            Defined at ../fortran/lib/mod_generator.f90 line \
                 45
             
             """
@@ -2483,8 +1973,7 @@ def grid_spacing(self):
             Element grid_spacing ftype=real(real12) pytype=float
             
             
-            Defined at \
-                /Users/nedtaylor/DCoding/DGit/raffle/src/fortran/lib/mod_generator.f90 line \
+            Defined at ../fortran/lib/mod_generator.f90 line \
                 47
             
             """
@@ -2498,12 +1987,12 @@ def grid_spacing(self, grid_spacing):
         @property
         def distributions(self):
             """
-            Element distributions ftype=type(gvector_container_type) \
-                pytype=Gvector_Container_Type
+            Element distributions ftype=type(distribs_container_type) \
+                pytype=Distribs_Container_Type
             
             
-            Defined at ../src/lib/mod_generator.f90 line \
-                27
+            Defined at ../fortran/lib/mod_generator.f90 line \
+                54
             
             """
             distributions_handle = \
@@ -2511,7 +2000,8 @@ def distributions(self):
             if tuple(distributions_handle) in self._objs:
                 distributions = self._objs[tuple(distributions_handle)]
             else:
-                distributions = evolver.gvector_container_type.from_handle(distributions_handle)
+                distributions = \
+                    raffle__distribs_container.distribs_container_type.from_handle(distributions_handle)
                 self._objs[tuple(distributions_handle)] = distributions
             return distributions
         
diff --git a/src/wrapper/f90wrap_mod_distribs_container.f90 b/src/wrapper/f90wrap_mod_distribs_container.f90
new file mode 100644
index 00000000..c23f42ce
--- /dev/null
+++ b/src/wrapper/f90wrap_mod_distribs_container.f90
@@ -0,0 +1,915 @@
+! Module raffle__distribs_container defined in file ../src/lib/mod_distribs_container.f90
+
+!###############################################################################
+! number of evaluated systems
+!###############################################################################
+subroutine f90wrap_distribs_container_type__get__num_evaluated( &
+     this, f90wrap_num_evaluated &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    integer, intent(in)   :: this(2)
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(out) :: f90wrap_num_evaluated
+    
+    this_ptr = transfer(this, this_ptr)
+    f90wrap_num_evaluated = this_ptr%p%num_evaluated
+end subroutine f90wrap_distribs_container_type__get__num_evaluated
+
+subroutine f90wrap_distribs_container_type__set__num_evaluated( &
+     this, f90wrap_num_evaluated &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    integer, intent(in)   :: this(2)
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in) :: f90wrap_num_evaluated
+    
+    this_ptr = transfer(this, this_ptr)
+    this_ptr%p%num_evaluated = f90wrap_num_evaluated
+end subroutine f90wrap_distribs_container_type__set__num_evaluated
+
+subroutine f90wrap_distribs_container_type__get__num_evaluated_allocated( &
+     this, f90wrap_num_evaluated_allocated &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    integer, intent(in)   :: this(2)
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(out) :: f90wrap_num_evaluated_allocated
+    
+    this_ptr = transfer(this, this_ptr)
+    f90wrap_num_evaluated_allocated = this_ptr%p%num_evaluated_allocated
+end subroutine f90wrap_distribs_container_type__get__num_evaluated_allocated
+
+subroutine f90wrap_distribs_container_type__set__num_evaluated_allocated( &
+     this, f90wrap_num_evaluated_allocated &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    integer, intent(in)   :: this(2)
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in) :: f90wrap_num_evaluated_allocated
+    
+    this_ptr = transfer(this, this_ptr)
+    this_ptr%p%num_evaluated_allocated = f90wrap_num_evaluated_allocated
+end subroutine f90wrap_distribs_container_type__set__num_evaluated_allocated
+!###############################################################################
+
+
+!###############################################################################
+! set energy scaling
+!###############################################################################
+subroutine f90wrap_distribs_container_type__get__kBT(this, f90wrap_kBT)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    integer, intent(in)   :: this(2)
+    type(distribs_container_type_ptr_type) :: this_ptr
+    real(4), intent(out) :: f90wrap_kBT
+    
+    this_ptr = transfer(this, this_ptr)
+    f90wrap_kBT = this_ptr%p%kBT
+end subroutine f90wrap_distribs_container_type__get__kBT
+
+subroutine f90wrap_distribs_container_type__set__kBT(this, f90wrap_kBT)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    integer, intent(in)   :: this(2)
+    type(distribs_container_type_ptr_type) :: this_ptr
+    real(4), intent(in) :: f90wrap_kBT
+    
+    this_ptr = transfer(this, this_ptr)
+    this_ptr%p%kBT = f90wrap_kBT
+end subroutine f90wrap_distribs_container_type__set__kBT
+!###############################################################################
+
+
+!###############################################################################
+! boolean for using hull weighting or empirical method
+!###############################################################################
+subroutine f90wrap_distribs_container_type__get__weight_by_hull( &
+     this, f90wrap_weight_by_hull &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    integer, intent(in)   :: this(2)
+    type(distribs_container_type_ptr_type) :: this_ptr
+    logical, intent(out) :: f90wrap_weight_by_hull
+    
+    this_ptr = transfer(this, this_ptr)
+    f90wrap_weight_by_hull = this_ptr%p%weight_by_hull
+end subroutine f90wrap_distribs_container_type__get__weight_by_hull
+
+subroutine f90wrap_distribs_container_type__set__weight_by_hull( &
+     this, f90wrap_weight_by_hull &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    integer, intent(in)   :: this(2)
+    type(distribs_container_type_ptr_type) :: this_ptr
+    logical, intent(in) :: f90wrap_weight_by_hull
+    
+    this_ptr = transfer(this, this_ptr)
+    this_ptr%p%weight_by_hull = f90wrap_weight_by_hull
+end subroutine f90wrap_distribs_container_type__set__weight_by_hull
+!###############################################################################
+
+
+!###############################################################################
+! viability default values
+!###############################################################################
+subroutine f90wrap_distribs_container_type__get__viability_3body_default( &
+     this, f90wrap_viability_3body_default &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    integer, intent(in)   :: this(2)
+    type(distribs_container_type_ptr_type) :: this_ptr
+    real(4), intent(out) :: f90wrap_viability_3body_default
+    
+    this_ptr = transfer(this, this_ptr)
+    f90wrap_viability_3body_default = this_ptr%p%viability_3body_default
+end subroutine f90wrap_distribs_container_type__get__viability_3body_default
+
+subroutine f90wrap_distribs_container_type__set__viability_3body_default( &
+     this, f90wrap_viability_3body_default &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    integer, intent(in)   :: this(2)
+    type(distribs_container_type_ptr_type) :: this_ptr
+    real(4), intent(in) :: f90wrap_viability_3body_default
+    
+    this_ptr = transfer(this, this_ptr)
+    this_ptr%p%viability_3body_default = f90wrap_viability_3body_default
+end subroutine f90wrap_distribs_container_type__set__viability_3body_default
+
+subroutine f90wrap_distribs_container_type__get__viability_4body_default( &
+     this, f90wrap_viability_4body_default &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    integer, intent(in)   :: this(2)
+    type(distribs_container_type_ptr_type) :: this_ptr
+    real(4), intent(out) :: f90wrap_viability_4body_default
+    
+    this_ptr = transfer(this, this_ptr)
+    f90wrap_viability_4body_default = this_ptr%p%viability_4body_default
+end subroutine f90wrap_distribs_container_type__get__viability_4body_default
+
+subroutine f90wrap_distribs_container_type__set__viability_4body_default( &
+     this, f90wrap_viability_4body_default &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    integer, intent(in)   :: this(2)
+    type(distribs_container_type_ptr_type) :: this_ptr
+    real(4), intent(in) :: f90wrap_viability_4body_default
+    
+    this_ptr = transfer(this, this_ptr)
+    this_ptr%p%viability_4body_default = f90wrap_viability_4body_default
+end subroutine f90wrap_distribs_container_type__set__viability_4body_default
+!###############################################################################
+
+
+!###############################################################################
+! parameters for the distribution functions
+!###############################################################################
+subroutine f90wrap_distribs_container_type__array__nbins( &
+     this, nd, dtype, dshape, dloc &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    use, intrinsic :: iso_c_binding, only : c_int
+    implicit none
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    integer(c_int), intent(in) :: this(2)
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer(c_int), intent(out) :: nd
+    integer(c_int), intent(out) :: dtype
+    integer(c_int), dimension(10), intent(out) :: dshape
+    integer*8, intent(out) :: dloc
+    
+    nd = 1
+    dtype = 5
+    this_ptr = transfer(this, this_ptr)
+    dshape(1:1) = shape(this_ptr%p%nbins)
+    dloc = loc(this_ptr%p%nbins)
+end subroutine f90wrap_distribs_container_type__array__nbins
+
+subroutine f90wrap_distribs_container_type__array__sigma( &
+     this, nd, dtype, dshape, dloc &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    use, intrinsic :: iso_c_binding, only : c_int
+    implicit none
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    integer(c_int), intent(in) :: this(2)
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer(c_int), intent(out) :: nd
+    integer(c_int), intent(out) :: dtype
+    integer(c_int), dimension(10), intent(out) :: dshape
+    integer*8, intent(out) :: dloc
+    
+    nd = 1
+    dtype = 11
+    this_ptr = transfer(this, this_ptr)
+    dshape(1:1) = shape(this_ptr%p%sigma)
+    dloc = loc(this_ptr%p%sigma)
+end subroutine f90wrap_distribs_container_type__array__sigma
+
+subroutine f90wrap_distribs_container_type__array__width( &
+     this, nd, dtype, dshape, dloc &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    use, intrinsic :: iso_c_binding, only : c_int
+    implicit none
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    integer(c_int), intent(in) :: this(2)
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer(c_int), intent(out) :: nd
+    integer(c_int), intent(out) :: dtype
+    integer(c_int), dimension(10), intent(out) :: dshape
+    integer*8, intent(out) :: dloc
+    
+    nd = 1
+    dtype = 11
+    this_ptr = transfer(this, this_ptr)
+    dshape(1:1) = shape(this_ptr%p%width)
+    dloc = loc(this_ptr%p%width)
+end subroutine f90wrap_distribs_container_type__array__width
+
+subroutine f90wrap_distribs_container_type__array__cutoff_min( &
+     this, nd, dtype, dshape, dloc &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    use, intrinsic :: iso_c_binding, only : c_int
+    implicit none
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    integer(c_int), intent(in) :: this(2)
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer(c_int), intent(out) :: nd
+    integer(c_int), intent(out) :: dtype
+    integer(c_int), dimension(10), intent(out) :: dshape
+    integer*8, intent(out) :: dloc
+    
+    nd = 1
+    dtype = 11
+    this_ptr = transfer(this, this_ptr)
+    dshape(1:1) = shape(this_ptr%p%cutoff_min)
+    dloc = loc(this_ptr%p%cutoff_min)
+end subroutine f90wrap_distribs_container_type__array__cutoff_min
+
+subroutine f90wrap_distribs_container_type__array__cutoff_max( &
+     this, nd, dtype, dshape, dloc &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    use, intrinsic :: iso_c_binding, only : c_int
+    implicit none
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    integer(c_int), intent(in) :: this(2)
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer(c_int), intent(out) :: nd
+    integer(c_int), intent(out) :: dtype
+    integer(c_int), dimension(10), intent(out) :: dshape
+    integer*8, intent(out) :: dloc
+    
+    nd = 1
+    dtype = 11
+    this_ptr = transfer(this, this_ptr)
+    dshape(1:1) = shape(this_ptr%p%cutoff_max)
+    dloc = loc(this_ptr%p%cutoff_max)
+end subroutine f90wrap_distribs_container_type__array__cutoff_max
+
+subroutine f90wrap_distribs_container_type__array__radius_distance_tol( &
+     this, nd, dtype, dshape, dloc &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    use, intrinsic :: iso_c_binding, only : c_int
+    implicit none
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    integer(c_int), intent(in) :: this(2)
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer(c_int), intent(out) :: nd
+    integer(c_int), intent(out) :: dtype
+    integer(c_int), dimension(10), intent(out) :: dshape
+    integer*8, intent(out) :: dloc
+    
+    nd = 1
+    dtype = 11
+    this_ptr = transfer(this, this_ptr)
+    dshape(1:1) = shape(this_ptr%p%radius_distance_tol)
+    dloc = loc(this_ptr%p%radius_distance_tol)
+end subroutine f90wrap_distribs_container_type__array__radius_distance_tol
+!###############################################################################
+
+
+!###############################################################################
+! distributions container type initialiser and finaliser
+!###############################################################################
+subroutine f90wrap_raffle__dc__dc_type_initialise(this)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(out), dimension(2) :: this
+    allocate(this_ptr%p)
+    this = transfer(this_ptr, this)
+end subroutine f90wrap_raffle__dc__dc_type_initialise
+
+subroutine f90wrap_raffle__dc__dc_type_finalise(this)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    this_ptr = transfer(this, this_ptr)
+    deallocate(this_ptr%p)
+end subroutine f90wrap_raffle__dc__dc_type_finalise
+!###############################################################################
+
+
+!###############################################################################
+! procedures to set distribution function parameters
+!###############################################################################
+subroutine f90wrap_raffle__dc__set_width__binding__dc_type( &
+     this, width &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    real(4), dimension(3), intent(in) :: width
+    this_ptr = transfer(this, this_ptr)
+    call this_ptr%p%set_width(width=width)
+end subroutine f90wrap_raffle__dc__set_width__binding__dc_type
+
+subroutine f90wrap_raffle__dc__set_sigma__binding__dc_type( &
+     this, sigma &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    real(4), dimension(3), intent(in) :: sigma
+    this_ptr = transfer(this, this_ptr)
+    call this_ptr%p%set_sigma(sigma=sigma)
+end subroutine f90wrap_raffle__dc__set_sigma__binding__dc_type
+
+subroutine f90wrap_raffle__dc__set_cutoff_min__binding__dc_type( &
+     this, cutoff_min &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    real(4), dimension(3), intent(in) :: cutoff_min
+    this_ptr = transfer(this, this_ptr)
+    call this_ptr%p%set_cutoff_min(cutoff_min=cutoff_min)
+end subroutine f90wrap_raffle__dc__set_cutoff_min__binding__dc_type
+
+subroutine f90wrap_raffle__dc__set_cutoff_max__binding__dc_type( &
+     this, cutoff_max &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    real(4), dimension(3), intent(in) :: cutoff_max
+    this_ptr = transfer(this, this_ptr)
+    call this_ptr%p%set_cutoff_max(cutoff_max=cutoff_max)
+end subroutine f90wrap_raffle__dc__set_cutoff_max__binding__dc_type
+
+subroutine f90wrap_raffle__dc__set_radius_distance_tol__binding__dc_type( &
+     this, radius_distance_tol &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    real(4), dimension(4), intent(in) :: radius_distance_tol
+    this_ptr = transfer(this, this_ptr)
+    call this_ptr%p%set_radius_distance_tol( &
+         radius_distance_tol=radius_distance_tol &
+    )
+end subroutine f90wrap_raffle__dc__set_radius_distance_tol__binding__dc_type
+!###############################################################################
+
+
+!###############################################################################
+! create and update the generalised distribution functions
+!###############################################################################
+subroutine f90wrap_raffle__dc__create__binding__dc_type( &
+     this, basis_list, deallocate_systems, energy_above_hull_list, n0 &
+)
+    use rw_geom, only: basis_type
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+
+    type basis_type_xnum_array
+        type(basis_type), dimension(:), allocatable :: items
+    end type basis_type_xnum_array
+
+    type basis_type_xnum_array_ptr_type
+        type(basis_type_xnum_array), pointer :: p => NULL()
+    end type basis_type_xnum_array_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    type(basis_type_xnum_array_ptr_type) :: basis_list_ptr
+    integer, intent(in), dimension(2) :: basis_list
+    logical, intent(in), optional :: deallocate_systems
+    real(4), dimension(n0), intent(in), optional :: energy_above_hull_list
+    integer :: n0
+    !f2py intent(hide), depend(energy_above_hull_list) :: n0 = shape(energy_above_hull_list,0)
+
+    this_ptr = transfer(this, this_ptr)
+    basis_list_ptr = transfer(basis_list, basis_list_ptr)
+    call this_ptr%p%create( &
+         basis_list=basis_list_ptr%p%items, &
+         energy_above_hull_list=energy_above_hull_list, &
+         deallocate_systems=deallocate_systems &
+    )
+end subroutine f90wrap_raffle__dc__create__binding__dc_type
+
+subroutine f90wrap_raffle__dc__update__binding__dc_type( &
+       this, basis_list, &
+         from_host, deallocate_systems, energy_above_hull_list, n0 &
+)
+    use rw_geom, only: basis_type
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+
+    type basis_type_xnum_array
+        type(basis_type), dimension(:), allocatable :: items
+    end type basis_type_xnum_array
+
+    type basis_type_xnum_array_ptr_type
+        type(basis_type_xnum_array), pointer :: p => NULL()
+    end type basis_type_xnum_array_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    type(basis_type_xnum_array_ptr_type) :: basis_list_ptr
+    integer, intent(in), dimension(2) :: basis_list
+    logical, intent(in), optional :: from_host
+    logical, intent(in), optional :: deallocate_systems
+    real(4), dimension(n0), intent(in), optional :: energy_above_hull_list
+    integer :: n0
+    !f2py intent(hide), depend(energy_above_hull_list) :: n0 = shape(energy_above_hull_list,0)
+
+    this_ptr = transfer(this, this_ptr)
+    basis_list_ptr = transfer(basis_list, basis_list_ptr)
+    call this_ptr%p%update(basis_list=basis_list_ptr%p%items, &
+         energy_above_hull_list=energy_above_hull_list, &
+         from_host=from_host, &
+         deallocate_systems=deallocate_systems &
+    )
+end subroutine f90wrap_raffle__dc__update__binding__dc_type
+!###############################################################################
+
+
+!###############################################################################
+! deallocate systems procedure
+!###############################################################################
+subroutine f90wrap_raffle__dc__deallocate_systems__binding__dc_type( &
+     this &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    this_ptr = transfer(this, this_ptr)
+    call this_ptr%p%deallocate_systems()
+end subroutine f90wrap_raffle__dc__deallocate_systems__binding__dc_type
+!###############################################################################
+
+
+!###############################################################################
+! add an individual basis to the set of distribution functions
+! this does not update the generalised distribution function
+!###############################################################################
+subroutine f90wrap_raffle__dc__add_basis__binding__dc_type( &
+     this, basis &
+)
+    use rw_geom, only: basis_type
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type basis_type_ptr_type
+        type(basis_type), pointer :: p => NULL()
+    end type basis_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    type(basis_type_ptr_type) :: basis_ptr
+    integer, intent(in), dimension(2) :: basis
+    this_ptr = transfer(this, this_ptr)
+    basis_ptr = transfer(basis, basis_ptr)
+    call this_ptr%p%add_basis(basis=basis_ptr%p)
+end subroutine f90wrap_raffle__dc__add_basis__binding__dc_type
+!###############################################################################
+
+
+!###############################################################################
+! get the number of elements in the distribution container
+!###############################################################################
+subroutine f90wrap_raffle__dc__get__num_elements( &
+     this, ret_num_elements &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    integer, intent(in)   :: this(2)
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(out) :: ret_num_elements
+    
+    this_ptr = transfer(this, this_ptr)
+    if(.not.allocated(this_ptr%p%element_info)) then
+        ret_num_elements = 0
+    else
+        ret_num_elements = size(this_ptr%p%element_info,1)
+    end if
+end subroutine f90wrap_raffle__dc__get__num_elements
+!###############################################################################
+
+!###############################################################################
+! handle element reference energies and element pair bond radii
+!###############################################################################
+subroutine f90wrap_raffle__dc__set_element_energy__binding__dc_type( &
+     this, element, energy &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    character(3), intent(in) :: element
+    real(4), intent(in) :: energy
+    this_ptr = transfer(this, this_ptr)
+    call this_ptr%p%set_element_energy(element=element, energy=energy)
+end subroutine f90wrap_raffle__dc__set_element_energy__binding__dc_type
+
+subroutine f90wrap_raffle__dc__set_element_energies__binding__dc_type( &
+     this, elements, energies, n0 &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    character(3), dimension(n0), intent(in) :: elements
+    real(4), dimension(n0), intent(in) :: energies
+    integer :: n0
+    !f2py intent(hide), depend(elements) :: n0 = shape(elements,0)
+    this_ptr = transfer(this, this_ptr)
+    call this_ptr%p%set_element_energies(elements=elements, energies=energies)
+end subroutine f90wrap_raffle__dc__set_element_energies__binding__dc_type
+
+subroutine f90wrap_raffle__dc__get_element_energies_sm__binding__dc_type( &
+     this, elements, energies, n0 &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    character(3), intent(inout), dimension(n0) :: elements
+    real(4), intent(inout), dimension(n0) :: energies
+    integer :: n0
+    !f2py intent(hide), depend(elements) :: n0 = shape(elements,0)
+    this_ptr = transfer(this, this_ptr)
+    call this_ptr%p%get_element_energies_staticmem(elements=elements, energies=energies)
+end subroutine f90wrap_raffle__dc__get_element_energies_sm__binding__dc_type
+
+
+subroutine f90wrap_raffle__dc__set_bond_radius__binding__dc_type( &
+     this, elements, radius &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    character(3), dimension(2), intent(in) :: elements
+    real(4), intent(in) :: radius
+    this_ptr = transfer(this, this_ptr)
+    call this_ptr%p%set_bond_radius(elements=elements, radius=radius)
+end subroutine f90wrap_raffle__dc__set_bond_radius__binding__dc_type
+
+subroutine f90wrap_raffle__dc__set_bond_radii__binding__dc_type( &
+     this, elements, radii, n0, n1, n2 &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    character(3), intent(in), dimension(n0,n1) :: elements
+    real(4), intent(in), dimension(n2) :: radii
+    integer :: n0
+    !f2py intent(hide), depend(elements) :: n0 = shape(elements,0)
+    integer :: n1
+    !f2py intent(hide), depend(elements) :: n1 = shape(elements,1)
+    integer :: n2
+    !f2py intent(hide), depend(radii) :: n2 = shape(radii,0)
+    this_ptr = transfer(this, this_ptr)
+    call this_ptr%p%set_bond_radii(elements=elements, radii=radii)
+end subroutine f90wrap_raffle__dc__set_bond_radii__binding__dc_type
+
+subroutine f90wrap_raffle__dc__get_bond_radii_staticmem__binding__dc_type( &
+     this, elements, radii, n0 &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    character(3), intent(inout), dimension(n0,2) :: elements
+    real(4), intent(inout), dimension(n0) :: radii
+    integer :: n0
+    !f2py intent(hide), depend(elements) :: n0 = shape(elements,0)
+    this_ptr = transfer(this, this_ptr)
+    call this_ptr%p%get_bond_radii_staticmem(elements=elements, radii=radii)
+end subroutine f90wrap_raffle__dc__get_bond_radii_staticmem__binding__dc_type
+!###############################################################################
+
+
+!###############################################################################
+! initialise generalised distribution functions
+!###############################################################################
+subroutine f90wrap_raffle__dc__initialise_distribs__binding__dc_type(this)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    this_ptr = transfer(this, this_ptr)
+    call this_ptr%p%initialise_distribs()
+end subroutine f90wrap_raffle__dc__initialise_distribs__binding__dc_type
+!###############################################################################
+
+
+!###############################################################################
+! evolve the generalised distribution functions
+!###############################################################################
+subroutine f90wrap_raffle__dc__evolve__binding__dc_type(this) !, system)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    ! type distribs_type_ptr_type
+    !     type(distribs_type), pointer :: p => NULL()
+    ! end type distribs_type_ptr_type
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    ! type(distribs_type_ptr_type) :: system_ptr
+    ! integer, optional, intent(in), dimension(2) :: system
+    this_ptr = transfer(this, this_ptr)
+    ! if (present(system)) then
+    !     system_ptr = transfer(system, system_ptr)
+    ! else
+    !     system_ptr%p => null()
+    ! end if
+    call this_ptr%p%evolve() !system=system_ptr%p)
+end subroutine f90wrap_raffle__dc__evolve__binding__dc_type
+!###############################################################################
+
+
+!###############################################################################
+! read and write distribution functions to file
+!###############################################################################
+subroutine f90wrap_raffle__dc__read__binding__dc_type( &
+     this, file &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    character*(*), intent(in) :: file
+    this_ptr = transfer(this, this_ptr)
+    call this_ptr%p%read(file=file)
+end subroutine f90wrap_raffle__dc__read__binding__dc_type
+
+subroutine f90wrap_raffle__dc__write__binding__dc_type( &
+     this, file &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    character*(*), intent(in) :: file
+    this_ptr = transfer(this, this_ptr)
+    call this_ptr%p%write(file=file)
+end subroutine f90wrap_raffle__dc__write__binding__dc_type
+
+subroutine f90wrap_raffle__dc__write_2body__binding__dc_type( &
+     this, file &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    character*(*), intent(in) :: file
+    this_ptr = transfer(this, this_ptr)
+    call this_ptr%p%write_2body(file=file)
+end subroutine f90wrap_raffle__dc__write_2body__binding__dc_type
+
+subroutine f90wrap_raffle__dc__write_3body__binding__dc_type( &
+     this, file &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    character*(*), intent(in) :: file
+    this_ptr = transfer(this, this_ptr)
+    call this_ptr%p%write_3body(file=file)
+end subroutine f90wrap_raffle__dc__write_3body__binding__dc_type
+
+subroutine f90wrap_raffle__dc__write_4body__binding__dc_type( &
+     this, file &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    character*(*), intent(in) :: file
+    this_ptr = transfer(this, this_ptr)
+    call this_ptr%p%write_4body(file=file)
+end subroutine f90wrap_raffle__dc__write_4body__binding__dc_type
+!###############################################################################
+
+
+!###############################################################################
+! bin and pair index handling
+!###############################################################################
+subroutine f90wrap_raffle__dc__get_pair_index__binding__dc_type( &
+     this, species1, ret_idx, species2 &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    character(3), intent(in) :: species1
+    integer, intent(out) :: ret_idx
+    character(3), intent(in) :: species2
+    this_ptr = transfer(this, this_ptr)
+    ret_idx = this_ptr%p%get_pair_index(species1=species1, species2=species2)
+end subroutine f90wrap_raffle__dc__get_pair_index__binding__dc_type
+
+subroutine f90wrap_raffle__dc__get_bin__binding__dc_type( &
+     this, value, ret_bin, dim &
+)
+    use raffle__distribs_container, only: distribs_container_type
+    implicit none
+    
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
+    type(distribs_container_type_ptr_type) :: this_ptr
+    integer, intent(in), dimension(2) :: this
+    real(4), intent(in) :: value
+    integer, intent(out) :: ret_bin
+    integer, intent(in) :: dim
+    this_ptr = transfer(this, this_ptr)
+    ret_bin = this_ptr%p%get_bin(value=value, dim=dim)
+end subroutine f90wrap_raffle__dc__get_bin__binding__dc_type
+!###############################################################################
+
+! End of module raffle__distribs_container defined in file ../src/lib/mod_distribs_container.f90
+
diff --git a/src/wrapper/f90wrap_mod_evolver.f90 b/src/wrapper/f90wrap_mod_evolver.f90
deleted file mode 100644
index f3edff58..00000000
--- a/src/wrapper/f90wrap_mod_evolver.f90
+++ /dev/null
@@ -1,1063 +0,0 @@
-! Module evolver defined in file ../src/lib/mod_evolver.f90
-
-subroutine f90wrap_gvector_base_type__array__df_2body(this, nd, dtype, dshape, dloc)
-    use evolver, only: gvector_base_type
-    use, intrinsic :: iso_c_binding, only : c_int
-    implicit none
-    type gvector_base_type_ptr_type
-        type(gvector_base_type), pointer :: p => NULL()
-    end type gvector_base_type_ptr_type
-    integer(c_int), intent(in) :: this(2)
-    type(gvector_base_type_ptr_type) :: this_ptr
-    integer(c_int), intent(out) :: nd
-    integer(c_int), intent(out) :: dtype
-    integer(c_int), dimension(10), intent(out) :: dshape
-    integer*8, intent(out) :: dloc
-    
-    nd = 2
-    dtype = 11
-    this_ptr = transfer(this, this_ptr)
-    if (allocated(this_ptr%p%df_2body)) then
-        dshape(1:2) = shape(this_ptr%p%df_2body)
-        dloc = loc(this_ptr%p%df_2body)
-    else
-        dloc = 0
-    end if
-end subroutine f90wrap_gvector_base_type__array__df_2body
-
-subroutine f90wrap_gvector_base_type__array__df_3body(this, nd, dtype, dshape, dloc)
-    use evolver, only: gvector_base_type
-    use, intrinsic :: iso_c_binding, only : c_int
-    implicit none
-    type gvector_base_type_ptr_type
-        type(gvector_base_type), pointer :: p => NULL()
-    end type gvector_base_type_ptr_type
-    integer(c_int), intent(in) :: this(2)
-    type(gvector_base_type_ptr_type) :: this_ptr
-    integer(c_int), intent(out) :: nd
-    integer(c_int), intent(out) :: dtype
-    integer(c_int), dimension(10), intent(out) :: dshape
-    integer*8, intent(out) :: dloc
-    
-    nd = 2
-    dtype = 11
-    this_ptr = transfer(this, this_ptr)
-    if (allocated(this_ptr%p%df_3body)) then
-        dshape(1:2) = shape(this_ptr%p%df_3body)
-        dloc = loc(this_ptr%p%df_3body)
-    else
-        dloc = 0
-    end if
-end subroutine f90wrap_gvector_base_type__array__df_3body
-
-subroutine f90wrap_gvector_base_type__array__df_4body(this, nd, dtype, dshape, dloc)
-    use evolver, only: gvector_base_type
-    use, intrinsic :: iso_c_binding, only : c_int
-    implicit none
-    type gvector_base_type_ptr_type
-        type(gvector_base_type), pointer :: p => NULL()
-    end type gvector_base_type_ptr_type
-    integer(c_int), intent(in) :: this(2)
-    type(gvector_base_type_ptr_type) :: this_ptr
-    integer(c_int), intent(out) :: nd
-    integer(c_int), intent(out) :: dtype
-    integer(c_int), dimension(10), intent(out) :: dshape
-    integer*8, intent(out) :: dloc
-    
-    nd = 2
-    dtype = 11
-    this_ptr = transfer(this, this_ptr)
-    if (allocated(this_ptr%p%df_4body)) then
-        dshape(1:2) = shape(this_ptr%p%df_4body)
-        dloc = loc(this_ptr%p%df_4body)
-    else
-        dloc = 0
-    end if
-end subroutine f90wrap_gvector_base_type__array__df_4body
-
-subroutine f90wrap_evolver__gvector_base_type_initialise(this)
-    use evolver, only: gvector_base_type
-    implicit none
-    
-    type gvector_base_type_ptr_type
-        type(gvector_base_type), pointer :: p => NULL()
-    end type gvector_base_type_ptr_type
-    type(gvector_base_type_ptr_type) :: this_ptr
-    integer, intent(out), dimension(2) :: this
-    allocate(this_ptr%p)
-    this = transfer(this_ptr, this)
-end subroutine f90wrap_evolver__gvector_base_type_initialise
-
-subroutine f90wrap_evolver__gvector_base_type_finalise(this)
-    use evolver, only: gvector_base_type
-    implicit none
-    
-    type gvector_base_type_ptr_type
-        type(gvector_base_type), pointer :: p => NULL()
-    end type gvector_base_type_ptr_type
-    type(gvector_base_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    this_ptr = transfer(this, this_ptr)
-    deallocate(this_ptr%p)
-end subroutine f90wrap_evolver__gvector_base_type_finalise
-
-subroutine f90wrap_gvector_type__get__num_atoms(this, f90wrap_num_atoms)
-    use evolver, only: gvector_type
-    implicit none
-    type gvector_type_ptr_type
-        type(gvector_type), pointer :: p => NULL()
-    end type gvector_type_ptr_type
-    integer, intent(in)   :: this(2)
-    type(gvector_type_ptr_type) :: this_ptr
-    integer, intent(out) :: f90wrap_num_atoms
-    
-    this_ptr = transfer(this, this_ptr)
-    f90wrap_num_atoms = this_ptr%p%num_atoms
-end subroutine f90wrap_gvector_type__get__num_atoms
-
-subroutine f90wrap_gvector_type__set__num_atoms(this, f90wrap_num_atoms)
-    use evolver, only: gvector_type
-    implicit none
-    type gvector_type_ptr_type
-        type(gvector_type), pointer :: p => NULL()
-    end type gvector_type_ptr_type
-    integer, intent(in)   :: this(2)
-    type(gvector_type_ptr_type) :: this_ptr
-    integer, intent(in) :: f90wrap_num_atoms
-    
-    this_ptr = transfer(this, this_ptr)
-    this_ptr%p%num_atoms = f90wrap_num_atoms
-end subroutine f90wrap_gvector_type__set__num_atoms
-
-subroutine f90wrap_gvector_type__get__energy(this, f90wrap_energy)
-    use evolver, only: gvector_type
-    implicit none
-    type gvector_type_ptr_type
-        type(gvector_type), pointer :: p => NULL()
-    end type gvector_type_ptr_type
-    integer, intent(in)   :: this(2)
-    type(gvector_type_ptr_type) :: this_ptr
-    real(4), intent(out) :: f90wrap_energy
-    
-    this_ptr = transfer(this, this_ptr)
-    f90wrap_energy = this_ptr%p%energy
-end subroutine f90wrap_gvector_type__get__energy
-
-subroutine f90wrap_gvector_type__set__energy(this, f90wrap_energy)
-    use evolver, only: gvector_type
-    implicit none
-    type gvector_type_ptr_type
-        type(gvector_type), pointer :: p => NULL()
-    end type gvector_type_ptr_type
-    integer, intent(in)   :: this(2)
-    type(gvector_type_ptr_type) :: this_ptr
-    real(4), intent(in) :: f90wrap_energy
-    
-    this_ptr = transfer(this, this_ptr)
-    this_ptr%p%energy = f90wrap_energy
-end subroutine f90wrap_gvector_type__set__energy
-
-subroutine f90wrap_gvector_type__array__stoichiometry(this, nd, dtype, dshape, dloc)
-    use evolver, only: gvector_type
-    use, intrinsic :: iso_c_binding, only : c_int
-    implicit none
-    type gvector_type_ptr_type
-        type(gvector_type), pointer :: p => NULL()
-    end type gvector_type_ptr_type
-    integer(c_int), intent(in) :: this(2)
-    type(gvector_type_ptr_type) :: this_ptr
-    integer(c_int), intent(out) :: nd
-    integer(c_int), intent(out) :: dtype
-    integer(c_int), dimension(10), intent(out) :: dshape
-    integer*8, intent(out) :: dloc
-    
-    nd = 1
-    dtype = 5
-    this_ptr = transfer(this, this_ptr)
-    if (allocated(this_ptr%p%stoichiometry)) then
-        dshape(1:1) = shape(this_ptr%p%stoichiometry)
-        dloc = loc(this_ptr%p%stoichiometry)
-    else
-        dloc = 0
-    end if
-end subroutine f90wrap_gvector_type__array__stoichiometry
-
-subroutine f90wrap_gvector_type__array__element_symbols(this, nd, dtype, dshape, dloc)
-    use evolver, only: gvector_type
-    use, intrinsic :: iso_c_binding, only : c_int
-    implicit none
-    type gvector_type_ptr_type
-        type(gvector_type), pointer :: p => NULL()
-    end type gvector_type_ptr_type
-    integer(c_int), intent(in) :: this(2)
-    type(gvector_type_ptr_type) :: this_ptr
-    integer(c_int), intent(out) :: nd
-    integer(c_int), intent(out) :: dtype
-    integer(c_int), dimension(10), intent(out) :: dshape
-    integer*8, intent(out) :: dloc
-    
-    nd = 2
-    dtype = 2
-    this_ptr = transfer(this, this_ptr)
-    if (allocated(this_ptr%p%element_symbols)) then
-        dshape(1:2) = (/len(this_ptr%p%element_symbols(1)), &
-             shape(this_ptr%p%element_symbols)/)
-        dloc = loc(this_ptr%p%element_symbols)
-    else
-        dloc = 0
-    end if
-end subroutine f90wrap_gvector_type__array__element_symbols
-
-subroutine f90wrap_evolver__gvector_type_initialise(this)
-    use evolver, only: gvector_type
-    implicit none
-    
-    type gvector_type_ptr_type
-        type(gvector_type), pointer :: p => NULL()
-    end type gvector_type_ptr_type
-    type(gvector_type_ptr_type) :: this_ptr
-    integer, intent(out), dimension(2) :: this
-    allocate(this_ptr%p)
-    this = transfer(this_ptr, this)
-end subroutine f90wrap_evolver__gvector_type_initialise
-
-subroutine f90wrap_evolver__gvector_type_finalise(this)
-    use evolver, only: gvector_type
-    implicit none
-    
-    type gvector_type_ptr_type
-        type(gvector_type), pointer :: p => NULL()
-    end type gvector_type_ptr_type
-    type(gvector_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    this_ptr = transfer(this, this_ptr)
-    deallocate(this_ptr%p)
-end subroutine f90wrap_evolver__gvector_type_finalise
-
-subroutine f90wrap_evolver__calculate__binding__gvector_type(this, basis, nbins, width, sigma, cutoff_min, cutoff_max, &
-    radius_distance_tol)
-    use evolver, only: gvector_type
-    use rw_geom, only: basis_type
-    implicit none
-    
-    type basis_type_ptr_type
-        type(basis_type), pointer :: p => NULL()
-    end type basis_type_ptr_type
-    type gvector_type_ptr_type
-        type(gvector_type), pointer :: p => NULL()
-    end type gvector_type_ptr_type
-    type(gvector_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    type(basis_type_ptr_type) :: basis_ptr
-    integer, intent(in), dimension(2) :: basis
-    integer, dimension(3), intent(in), optional :: nbins
-    real(4), dimension(3), intent(in), optional :: width
-    real(4), dimension(3), intent(in), optional :: sigma
-    real(4), dimension(3), intent(in), optional :: cutoff_min
-    real(4), dimension(3), intent(in), optional :: cutoff_max
-    real(4), dimension(4), intent(in), optional :: radius_distance_tol
-    this_ptr = transfer(this, this_ptr)
-    basis_ptr = transfer(basis, basis_ptr)
-    call this_ptr%p%calculate(basis=basis_ptr%p, nbins=nbins, width=width, sigma=sigma, cutoff_min=cutoff_min, &
-        cutoff_max=cutoff_max, radius_distance_tol=radius_distance_tol)
-end subroutine f90wrap_evolver__calculate__binding__gvector_type
-
-subroutine f90wrap_gvector_container_type__get__num_evaluated(this, f90wrap_num_evaluated)
-    use evolver, only: gvector_container_type
-    implicit none
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    integer, intent(in)   :: this(2)
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(out) :: f90wrap_num_evaluated
-    
-    this_ptr = transfer(this, this_ptr)
-    f90wrap_num_evaluated = this_ptr%p%num_evaluated
-end subroutine f90wrap_gvector_container_type__get__num_evaluated
-
-subroutine f90wrap_gvector_container_type__set__num_evaluated(this, f90wrap_num_evaluated)
-    use evolver, only: gvector_container_type
-    implicit none
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    integer, intent(in)   :: this(2)
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in) :: f90wrap_num_evaluated
-    
-    this_ptr = transfer(this, this_ptr)
-    this_ptr%p%num_evaluated = f90wrap_num_evaluated
-end subroutine f90wrap_gvector_container_type__set__num_evaluated
-
-subroutine f90wrap_gvector_container_type__get__num_evaluated_allocated(this, f90wrap_num_evaluated_allocated)
-    use evolver, only: gvector_container_type
-    implicit none
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    integer, intent(in)   :: this(2)
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(out) :: f90wrap_num_evaluated_allocated
-    
-    this_ptr = transfer(this, this_ptr)
-    f90wrap_num_evaluated_allocated = this_ptr%p%num_evaluated_allocated
-end subroutine f90wrap_gvector_container_type__get__num_evaluated_allocated
-
-subroutine f90wrap_gvector_container_type__set__num_evaluated_allocated(this, f90wrap_num_evaluated_allocated)
-    use evolver, only: gvector_container_type
-    implicit none
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    integer, intent(in)   :: this(2)
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in) :: f90wrap_num_evaluated_allocated
-    
-    this_ptr = transfer(this, this_ptr)
-    this_ptr%p%num_evaluated_allocated = f90wrap_num_evaluated_allocated
-end subroutine f90wrap_gvector_container_type__set__num_evaluated_allocated
-
-subroutine f90wrap_gvector_container_type__get__kBT(this, f90wrap_kBT)
-    use evolver, only: gvector_container_type
-    implicit none
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    integer, intent(in)   :: this(2)
-    type(gvector_container_type_ptr_type) :: this_ptr
-    real(4), intent(out) :: f90wrap_kBT
-    
-    this_ptr = transfer(this, this_ptr)
-    f90wrap_kBT = this_ptr%p%kBT
-end subroutine f90wrap_gvector_container_type__get__kBT
-
-subroutine f90wrap_gvector_container_type__set__kBT(this, f90wrap_kBT)
-    use evolver, only: gvector_container_type
-    implicit none
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    integer, intent(in)   :: this(2)
-    type(gvector_container_type_ptr_type) :: this_ptr
-    real(4), intent(in) :: f90wrap_kBT
-    
-    this_ptr = transfer(this, this_ptr)
-    this_ptr%p%kBT = f90wrap_kBT
-end subroutine f90wrap_gvector_container_type__set__kBT
-
-subroutine f90wrap_gvector_container_type__get__weight_by_hull(this, f90wrap_weight_by_hull)
-    use evolver, only: gvector_container_type
-    implicit none
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    integer, intent(in)   :: this(2)
-    type(gvector_container_type_ptr_type) :: this_ptr
-    logical, intent(out) :: f90wrap_weight_by_hull
-    
-    this_ptr = transfer(this, this_ptr)
-    f90wrap_weight_by_hull = this_ptr%p%weight_by_hull
-end subroutine f90wrap_gvector_container_type__get__weight_by_hull
-
-subroutine f90wrap_gvector_container_type__set__weight_by_hull(this, f90wrap_weight_by_hull)
-    use evolver, only: gvector_container_type
-    implicit none
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    integer, intent(in)   :: this(2)
-    type(gvector_container_type_ptr_type) :: this_ptr
-    logical, intent(in) :: f90wrap_weight_by_hull
-    
-    this_ptr = transfer(this, this_ptr)
-    this_ptr%p%weight_by_hull = f90wrap_weight_by_hull
-end subroutine f90wrap_gvector_container_type__set__weight_by_hull
-
-subroutine f90wrap_gvector_container_type__array__nbins(this, nd, dtype, dshape, dloc)
-    use evolver, only: gvector_container_type
-    use, intrinsic :: iso_c_binding, only : c_int
-    implicit none
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    integer(c_int), intent(in) :: this(2)
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer(c_int), intent(out) :: nd
-    integer(c_int), intent(out) :: dtype
-    integer(c_int), dimension(10), intent(out) :: dshape
-    integer*8, intent(out) :: dloc
-    
-    nd = 1
-    dtype = 5
-    this_ptr = transfer(this, this_ptr)
-    dshape(1:1) = shape(this_ptr%p%nbins)
-    dloc = loc(this_ptr%p%nbins)
-end subroutine f90wrap_gvector_container_type__array__nbins
-
-subroutine f90wrap_gvector_container_type__array__sigma(this, nd, dtype, dshape, dloc)
-    use evolver, only: gvector_container_type
-    use, intrinsic :: iso_c_binding, only : c_int
-    implicit none
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    integer(c_int), intent(in) :: this(2)
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer(c_int), intent(out) :: nd
-    integer(c_int), intent(out) :: dtype
-    integer(c_int), dimension(10), intent(out) :: dshape
-    integer*8, intent(out) :: dloc
-    
-    nd = 1
-    dtype = 11
-    this_ptr = transfer(this, this_ptr)
-    dshape(1:1) = shape(this_ptr%p%sigma)
-    dloc = loc(this_ptr%p%sigma)
-end subroutine f90wrap_gvector_container_type__array__sigma
-
-subroutine f90wrap_gvector_container_type__array__width(this, nd, dtype, dshape, dloc)
-    use evolver, only: gvector_container_type
-    use, intrinsic :: iso_c_binding, only : c_int
-    implicit none
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    integer(c_int), intent(in) :: this(2)
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer(c_int), intent(out) :: nd
-    integer(c_int), intent(out) :: dtype
-    integer(c_int), dimension(10), intent(out) :: dshape
-    integer*8, intent(out) :: dloc
-    
-    nd = 1
-    dtype = 11
-    this_ptr = transfer(this, this_ptr)
-    dshape(1:1) = shape(this_ptr%p%width)
-    dloc = loc(this_ptr%p%width)
-end subroutine f90wrap_gvector_container_type__array__width
-
-subroutine f90wrap_gvector_container_type__array__cutoff_min(this, nd, dtype, dshape, dloc)
-    use evolver, only: gvector_container_type
-    use, intrinsic :: iso_c_binding, only : c_int
-    implicit none
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    integer(c_int), intent(in) :: this(2)
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer(c_int), intent(out) :: nd
-    integer(c_int), intent(out) :: dtype
-    integer(c_int), dimension(10), intent(out) :: dshape
-    integer*8, intent(out) :: dloc
-    
-    nd = 1
-    dtype = 11
-    this_ptr = transfer(this, this_ptr)
-    dshape(1:1) = shape(this_ptr%p%cutoff_min)
-    dloc = loc(this_ptr%p%cutoff_min)
-end subroutine f90wrap_gvector_container_type__array__cutoff_min
-
-subroutine f90wrap_gvector_container_type__array__cutoff_max(this, nd, dtype, dshape, dloc)
-    use evolver, only: gvector_container_type
-    use, intrinsic :: iso_c_binding, only : c_int
-    implicit none
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    integer(c_int), intent(in) :: this(2)
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer(c_int), intent(out) :: nd
-    integer(c_int), intent(out) :: dtype
-    integer(c_int), dimension(10), intent(out) :: dshape
-    integer*8, intent(out) :: dloc
-    
-    nd = 1
-    dtype = 11
-    this_ptr = transfer(this, this_ptr)
-    dshape(1:1) = shape(this_ptr%p%cutoff_max)
-    dloc = loc(this_ptr%p%cutoff_max)
-end subroutine f90wrap_gvector_container_type__array__cutoff_max
-
-subroutine f90wrap_gvector_container_type__get__total(this, f90wrap_total)
-    use evolver, only: gvector_container_type, gvector_base_type
-    implicit none
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type gvector_base_type_ptr_type
-        type(gvector_base_type), pointer :: p => NULL()
-    end type gvector_base_type_ptr_type
-    integer, intent(in)   :: this(2)
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(out) :: f90wrap_total(2)
-    type(gvector_base_type_ptr_type) :: total_ptr
-    
-    this_ptr = transfer(this, this_ptr)
-    total_ptr%p => this_ptr%p%total
-    f90wrap_total = transfer(total_ptr,f90wrap_total)
-end subroutine f90wrap_gvector_container_type__get__total
-
-subroutine f90wrap_gvector_container_type__set__total(this, f90wrap_total)
-    use evolver, only: gvector_container_type, gvector_base_type
-    implicit none
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type gvector_base_type_ptr_type
-        type(gvector_base_type), pointer :: p => NULL()
-    end type gvector_base_type_ptr_type
-    integer, intent(in)   :: this(2)
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in) :: f90wrap_total(2)
-    type(gvector_base_type_ptr_type) :: total_ptr
-    
-    this_ptr = transfer(this, this_ptr)
-    total_ptr = transfer(f90wrap_total,total_ptr)
-    this_ptr%p%total = total_ptr%p
-end subroutine f90wrap_gvector_container_type__set__total
-
-subroutine f90wrap_gvector_container_type__array_getitem__system(f90wrap_this, f90wrap_i, systemitem)
-    
-    use evolver, only: gvector_type, gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type gvector_type_ptr_type
-        type(gvector_type), pointer :: p => NULL()
-    end type gvector_type_ptr_type
-    integer, intent(in) :: f90wrap_this(2)
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in) :: f90wrap_i
-    integer, intent(out) :: systemitem(2)
-    type(gvector_type_ptr_type) :: system_ptr
-    
-    this_ptr = transfer(f90wrap_this, this_ptr)
-    if (allocated(this_ptr%p%system)) then
-        if (f90wrap_i < 1 .or. f90wrap_i > size(this_ptr%p%system)) then
-            call f90wrap_abort("array index out of range")
-        else
-            system_ptr%p => this_ptr%p%system(f90wrap_i)
-            systemitem = transfer(system_ptr,systemitem)
-        end if
-    else
-        call f90wrap_abort("derived type array not allocated")
-    end if
-end subroutine f90wrap_gvector_container_type__array_getitem__system
-
-subroutine f90wrap_gvector_container_type__array_setitem__system(f90wrap_this, f90wrap_i, systemitem)
-    
-    use evolver, only: gvector_type, gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type gvector_type_ptr_type
-        type(gvector_type), pointer :: p => NULL()
-    end type gvector_type_ptr_type
-    integer, intent(in) :: f90wrap_this(2)
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in) :: f90wrap_i
-    integer, intent(in) :: systemitem(2)
-    type(gvector_type_ptr_type) :: system_ptr
-    
-    this_ptr = transfer(f90wrap_this, this_ptr)
-    if (allocated(this_ptr%p%system)) then
-        if (f90wrap_i < 1 .or. f90wrap_i > size(this_ptr%p%system)) then
-            call f90wrap_abort("array index out of range")
-        else
-            system_ptr = transfer(systemitem,system_ptr)
-            this_ptr%p%system(f90wrap_i) = system_ptr%p
-        endif
-    else
-        call f90wrap_abort("derived type array not allocated")
-    end if
-end subroutine f90wrap_gvector_container_type__array_setitem__system
-
-subroutine f90wrap_gvector_container_type__array_len__system(f90wrap_this, f90wrap_n)
-    
-    use evolver, only: gvector_type, gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type gvector_type_ptr_type
-        type(gvector_type), pointer :: p => NULL()
-    end type gvector_type_ptr_type
-    integer, intent(out) :: f90wrap_n
-    integer, intent(in) :: f90wrap_this(2)
-    type(gvector_container_type_ptr_type) :: this_ptr
-    
-    this_ptr = transfer(f90wrap_this, this_ptr)
-    if (allocated(this_ptr%p%system)) then
-        f90wrap_n = size(this_ptr%p%system)
-    else
-        f90wrap_n = 0
-    end if
-end subroutine f90wrap_gvector_container_type__array_len__system
-
-subroutine f90wrap_evolver__gvector_container_type_initialise(this)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(out), dimension(2) :: this
-    allocate(this_ptr%p)
-    this = transfer(this_ptr, this)
-end subroutine f90wrap_evolver__gvector_container_type_initialise
-
-subroutine f90wrap_evolver__gvector_container_type_finalise(this)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    this_ptr = transfer(this, this_ptr)
-    deallocate(this_ptr%p)
-end subroutine f90wrap_evolver__gvector_container_type_finalise
-
-subroutine f90wrap_evolver__set_width__binding__gvector_container_type(this, width)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    real(4), dimension(3), intent(in) :: width
-    this_ptr = transfer(this, this_ptr)
-    call this_ptr%p%set_width(width=width)
-end subroutine f90wrap_evolver__set_width__binding__gvector_container_type
-
-subroutine f90wrap_evolver__set_sigma__binding__gvector_container_type(this, sigma)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    real(4), dimension(3), intent(in) :: sigma
-    this_ptr = transfer(this, this_ptr)
-    call this_ptr%p%set_sigma(sigma=sigma)
-end subroutine f90wrap_evolver__set_sigma__binding__gvector_container_type
-
-subroutine f90wrap_evolver__set_cutoff_min__binding__gvector_container7007(this, cutoff_min)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    real(4), dimension(3), intent(in) :: cutoff_min
-    this_ptr = transfer(this, this_ptr)
-    call this_ptr%p%set_cutoff_min(cutoff_min=cutoff_min)
-end subroutine f90wrap_evolver__set_cutoff_min__binding__gvector_container7007
-
-subroutine f90wrap_evolver__set_cutoff_max__binding__gvector_container047c(this, cutoff_max)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    real(4), dimension(3), intent(in) :: cutoff_max
-    this_ptr = transfer(this, this_ptr)
-    call this_ptr%p%set_cutoff_max(cutoff_max=cutoff_max)
-end subroutine f90wrap_evolver__set_cutoff_max__binding__gvector_container047c
-
-subroutine f90wrap_evolver__set_radius_distance_tol__binding__gvector_1dda(this, radius_distance_tol)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    real(4), dimension(4), intent(in) :: radius_distance_tol
-    this_ptr = transfer(this, this_ptr)
-    call this_ptr%p%set_radius_distance_tol(radius_distance_tol=radius_distance_tol)
-end subroutine f90wrap_evolver__set_radius_distance_tol__binding__gvector_1dda
-
-subroutine f90wrap_evolver__create__binding__gvector_container_type( &
-         this, basis_list, deallocate_systems, energy_above_hull_list, n0 &
-)
-    use rw_geom, only: basis_type
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-
-    type basis_type_xnum_array
-        type(basis_type), dimension(:), allocatable :: items
-    end type basis_type_xnum_array
-
-    type basis_type_xnum_array_ptr_type
-        type(basis_type_xnum_array), pointer :: p => NULL()
-    end type basis_type_xnum_array_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    type(basis_type_xnum_array_ptr_type) :: basis_list_ptr
-    integer, intent(in), dimension(2) :: basis_list
-    logical, intent(in), optional :: deallocate_systems
-    real(4), dimension(n0), intent(in), optional :: energy_above_hull_list
-    integer :: n0
-    !f2py intent(hide), depend(energy_above_hull_list) :: n0 = shape(energy_above_hull_list,0)
-
-    this_ptr = transfer(this, this_ptr)
-    basis_list_ptr = transfer(basis_list, basis_list_ptr)
-    call this_ptr%p%create( &
-         basis_list=basis_list_ptr%p%items, &
-         energy_above_hull_list=energy_above_hull_list, &
-         deallocate_systems=deallocate_systems &
-    )
-end subroutine f90wrap_evolver__create__binding__gvector_container_type
-
-subroutine f90wrap_evolver__update__binding__gvector_container_type( &
-         this, basis_list, &
-         from_host, deallocate_systems, energy_above_hull_list, n0 &
-)
-    use rw_geom, only: basis_type
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-
-    type basis_type_xnum_array
-        type(basis_type), dimension(:), allocatable :: items
-    end type basis_type_xnum_array
-
-    type basis_type_xnum_array_ptr_type
-        type(basis_type_xnum_array), pointer :: p => NULL()
-    end type basis_type_xnum_array_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    type(basis_type_xnum_array_ptr_type) :: basis_list_ptr
-    integer, intent(in), dimension(2) :: basis_list
-    logical, intent(in), optional :: from_host
-    logical, intent(in), optional :: deallocate_systems
-    real(4), dimension(n0), intent(in), optional :: energy_above_hull_list
-    integer :: n0
-    !f2py intent(hide), depend(energy_above_hull_list) :: n0 = shape(energy_above_hull_list,0)
-
-    this_ptr = transfer(this, this_ptr)
-    basis_list_ptr = transfer(basis_list, basis_list_ptr)
-    call this_ptr%p%update(basis_list=basis_list_ptr%p%items, &
-         energy_above_hull_list=energy_above_hull_list, &
-         from_host=from_host, &
-         deallocate_systems=deallocate_systems &
-    )
-end subroutine f90wrap_evolver__update__binding__gvector_container_type
-
-subroutine f90wrap_evolver__deallocate_systems__binding__gvector_conta8f02(this)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    this_ptr = transfer(this, this_ptr)
-    call this_ptr%p%deallocate_systems()
-end subroutine f90wrap_evolver__deallocate_systems__binding__gvector_conta8f02
-
-subroutine f90wrap_evolver__add_basis__binding__gvector_container_type(this, basis)
-    use rw_geom, only: basis_type
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type basis_type_ptr_type
-        type(basis_type), pointer :: p => NULL()
-    end type basis_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    type(basis_type_ptr_type) :: basis_ptr
-    integer, intent(in), dimension(2) :: basis
-    this_ptr = transfer(this, this_ptr)
-    basis_ptr = transfer(basis, basis_ptr)
-    call this_ptr%p%add_basis(basis=basis_ptr%p)
-end subroutine f90wrap_evolver__add_basis__binding__gvector_container_type
-
-subroutine f90wrap_evolver__get__num_elements(this, ret_num_elements)
-    use evolver, only: gvector_container_type
-    implicit none
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    integer, intent(in)   :: this(2)
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(out) :: ret_num_elements
-    
-    this_ptr = transfer(this, this_ptr)
-    if(.not.allocated(this_ptr%p%element_info)) then
-        ret_num_elements = 0
-    else
-        ret_num_elements = size(this_ptr%p%element_info,1)
-    end if
-end subroutine f90wrap_evolver__get__num_elements
-
-subroutine f90wrap_evolver__set_element_energies__binding__gvector_con0537(this, elements, energies, n0)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    character(3), dimension(n0), intent(in) :: elements
-    real(4), dimension(n0), intent(in) :: energies
-    integer :: n0
-    !f2py intent(hide), depend(elements) :: n0 = shape(elements,0)
-    this_ptr = transfer(this, this_ptr)
-    call this_ptr%p%set_element_energies(elements=elements, energies=energies)
-end subroutine f90wrap_evolver__set_element_energies__binding__gvector_con0537
-
-subroutine f90wrap_evolver__get_element_energies_staticmem__binding__g4f53(this, elements, energies, n0)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    character(3), intent(inout), dimension(n0) :: elements
-    real(4), intent(inout), dimension(n0) :: energies
-    integer :: n0
-    !f2py intent(hide), depend(elements) :: n0 = shape(elements,0)
-    this_ptr = transfer(this, this_ptr)
-    call this_ptr%p%get_element_energies_staticmem(elements=elements, energies=energies)
-end subroutine f90wrap_evolver__get_element_energies_staticmem__binding__g4f53
-
-subroutine f90wrap_evolver__set_bond_radius__binding__gvector_containe7df9(this, elements, radius)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    character(3), dimension(2), intent(in) :: elements
-    real(4), intent(in) :: radius
-    this_ptr = transfer(this, this_ptr)
-    call this_ptr%p%set_bond_radius(elements=elements, radius=radius)
-end subroutine f90wrap_evolver__set_bond_radius__binding__gvector_containe7df9
-
-subroutine f90wrap_evolver__set_bond_radii__binding__gvector_container83c5(this, elements, radii, n0, n1, n2)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    character(3), intent(in), dimension(n0,n1) :: elements
-    real(4), intent(in), dimension(n2) :: radii
-    integer :: n0
-    !f2py intent(hide), depend(elements) :: n0 = shape(elements,0)
-    integer :: n1
-    !f2py intent(hide), depend(elements) :: n1 = shape(elements,1)
-    integer :: n2
-    !f2py intent(hide), depend(radii) :: n2 = shape(radii,0)
-    this_ptr = transfer(this, this_ptr)
-    call this_ptr%p%set_bond_radii(elements=elements, radii=radii)
-end subroutine f90wrap_evolver__set_bond_radii__binding__gvector_container83c5
-
-subroutine f90wrap_evolver__get_bond_radii_staticmem__binding__gvectord2e1(this, elements, radii, n0)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    character(3), intent(inout), dimension(n0,2) :: elements
-    real(4), intent(inout), dimension(n0) :: radii
-    integer :: n0
-    !f2py intent(hide), depend(elements) :: n0 = shape(elements,0)
-    this_ptr = transfer(this, this_ptr)
-    call this_ptr%p%get_bond_radii_staticmem(elements=elements, radii=radii)
-end subroutine f90wrap_evolver__get_bond_radii_staticmem__binding__gvectord2e1
-
-! subroutine f90wrap_evolver__set_best_energy__binding__gvector_containe4680(this)
-!     use evolver, only: gvector_container_type
-!     implicit none
-    
-!     type gvector_container_type_ptr_type
-!         type(gvector_container_type), pointer :: p => NULL()
-!     end type gvector_container_type_ptr_type
-!     type(gvector_container_type_ptr_type) :: this_ptr
-!     integer, intent(in), dimension(2) :: this
-!     this_ptr = transfer(this, this_ptr)
-!     call this_ptr%p%set_best_energy()
-! end subroutine f90wrap_evolver__set_best_energy__binding__gvector_containe4680
-
-subroutine f90wrap_evolver__initialise_gvectors__binding__gvector_contc1f2(this)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    this_ptr = transfer(this, this_ptr)
-    call this_ptr%p%initialise_gvectors()
-end subroutine f90wrap_evolver__initialise_gvectors__binding__gvector_contc1f2
-
-subroutine f90wrap_evolver__evolve__binding__gvector_container_type(this, system)
-    use evolver, only: gvector_type, gvector_container_type
-    implicit none
-    
-    type gvector_type_ptr_type
-        type(gvector_type), pointer :: p => NULL()
-    end type gvector_type_ptr_type
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    type(gvector_type_ptr_type) :: system_ptr
-    integer, optional, intent(in), dimension(2) :: system
-    this_ptr = transfer(this, this_ptr)
-    if (present(system)) then
-        system_ptr = transfer(system, system_ptr)
-    else
-        system_ptr%p => null()
-    end if
-    call this_ptr%p%evolve(system=system_ptr%p)
-end subroutine f90wrap_evolver__evolve__binding__gvector_container_type
-
-subroutine f90wrap_evolver__write__binding__gvector_container_type(this, file)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    character*(*), intent(in) :: file
-    this_ptr = transfer(this, this_ptr)
-    call this_ptr%p%write(file=file)
-end subroutine f90wrap_evolver__write__binding__gvector_container_type
-
-subroutine f90wrap_evolver__read__binding__gvector_container_type(this, file)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    character*(*), intent(in) :: file
-    this_ptr = transfer(this, this_ptr)
-    call this_ptr%p%read(file=file)
-end subroutine f90wrap_evolver__read__binding__gvector_container_type
-
-subroutine f90wrap_evolver__write_2body__binding__gvector_container_type(this, file)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    character*(*), intent(in) :: file
-    this_ptr = transfer(this, this_ptr)
-    call this_ptr%p%write_2body(file=file)
-end subroutine f90wrap_evolver__write_2body__binding__gvector_container_type
-
-subroutine f90wrap_evolver__write_3body__binding__gvector_container_type(this, file)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    character*(*), intent(in) :: file
-    this_ptr = transfer(this, this_ptr)
-    call this_ptr%p%write_3body(file=file)
-end subroutine f90wrap_evolver__write_3body__binding__gvector_container_type
-
-subroutine f90wrap_evolver__write_4body__binding__gvector_container_type(this, file)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    character*(*), intent(in) :: file
-    this_ptr = transfer(this, this_ptr)
-    call this_ptr%p%write_4body(file=file)
-end subroutine f90wrap_evolver__write_4body__binding__gvector_container_type
-
-subroutine f90wrap_evolver__get_pair_index__binding__gvector_container4618(this, species1, ret_idx, species2)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    character(3), intent(in) :: species1
-    integer, intent(out) :: ret_idx
-    character(3), intent(in) :: species2
-    this_ptr = transfer(this, this_ptr)
-    ret_idx = this_ptr%p%get_pair_index(species1=species1, species2=species2)
-end subroutine f90wrap_evolver__get_pair_index__binding__gvector_container4618
-
-subroutine f90wrap_evolver__get_bin__binding__gvector_container_type(this, value, ret_bin, dim)
-    use evolver, only: gvector_container_type
-    implicit none
-    
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
-    type(gvector_container_type_ptr_type) :: this_ptr
-    integer, intent(in), dimension(2) :: this
-    real(4), intent(in) :: value
-    integer, intent(out) :: ret_bin
-    integer, intent(in) :: dim
-    this_ptr = transfer(this, this_ptr)
-    ret_bin = this_ptr%p%get_bin(value=value, dim=dim)
-end subroutine f90wrap_evolver__get_bin__binding__gvector_container_type
-
-! End of module evolver defined in file ../src/lib/mod_evolver.f90
-
diff --git a/src/wrapper/f90wrap_mod_generator.f90 b/src/wrapper/f90wrap_mod_generator.f90
index 77b8e88b..f19ab004 100644
--- a/src/wrapper/f90wrap_mod_generator.f90
+++ b/src/wrapper/f90wrap_mod_generator.f90
@@ -376,18 +376,18 @@ end subroutine f90wrap_raffle_generator_type__set__grid_spacing
 
 subroutine f90wrap_raffle_generator_type__get__distributions(this, f90wrap_distributions)
     use generator, only: raffle_generator_type
-    use evolver, only: gvector_container_type
+    use raffle__distribs_container, only: distribs_container_type
     implicit none
     type raffle_generator_type_ptr_type
         type(raffle_generator_type), pointer :: p => NULL()
     end type raffle_generator_type_ptr_type
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
     integer, intent(in)   :: this(2)
     type(raffle_generator_type_ptr_type) :: this_ptr
     integer, intent(out) :: f90wrap_distributions(2)
-    type(gvector_container_type_ptr_type) :: distributions_ptr
+    type(distribs_container_type_ptr_type) :: distributions_ptr
     
     this_ptr = transfer(this, this_ptr)
     distributions_ptr%p => this_ptr%p%distributions
@@ -396,18 +396,18 @@ end subroutine f90wrap_raffle_generator_type__get__distributions
 
 subroutine f90wrap_raffle_generator_type__set__distributions(this, f90wrap_distributions)
     use generator, only: raffle_generator_type
-    use evolver, only: gvector_container_type
+    use raffle__distribs_container, only: distribs_container_type
     implicit none
     type raffle_generator_type_ptr_type
         type(raffle_generator_type), pointer :: p => NULL()
     end type raffle_generator_type_ptr_type
-    type gvector_container_type_ptr_type
-        type(gvector_container_type), pointer :: p => NULL()
-    end type gvector_container_type_ptr_type
+    type distribs_container_type_ptr_type
+        type(distribs_container_type), pointer :: p => NULL()
+    end type distribs_container_type_ptr_type
     integer, intent(in)   :: this(2)
     type(raffle_generator_type_ptr_type) :: this_ptr
     integer, intent(in) :: f90wrap_distributions(2)
-    type(gvector_container_type_ptr_type) :: distributions_ptr
+    type(distribs_container_type_ptr_type) :: distributions_ptr
     
     this_ptr = transfer(this, this_ptr)
     distributions_ptr = transfer(f90wrap_distributions,distributions_ptr)
diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt
index 83ad4e34..04281b8f 100644
--- a/test/CMakeLists.txt
+++ b/test/CMakeLists.txt
@@ -8,7 +8,7 @@ foreach(execid
     rw_geom
     extended_geom
     atom_adder
-    evolver
+    distribs_container
     evaluator_C
     evaluator_BTO
     generator
diff --git a/test/test_atom_adder.f90 b/test/test_atom_adder.f90
index 82dfece5..9b7c4a20 100644
--- a/test/test_atom_adder.f90
+++ b/test/test_atom_adder.f90
@@ -1,7 +1,7 @@
 program test_atom_adder
   use error_handling
   use add_atom
-  use evolver, only: gvector_container_type
+  use raffle__distribs_container, only: distribs_container_type
   use constants, only: real12
   use rw_geom, only: basis_type
   use extended_geom, only: extended_basis_type
@@ -51,7 +51,7 @@ subroutine test_get_gridpoints_and_viability(basis, success)
 
     integer :: i
     type(extended_basis_type) :: basis_copy
-    type(gvector_container_type) :: gvector_container
+    type(distribs_container_type) :: distribs_container
     integer, dimension(3) :: grid
     integer, dimension(:,:), allocatable :: atom_ignore_list
     real(real12), dimension(:), allocatable :: radius_list
@@ -71,20 +71,20 @@ subroutine test_get_gridpoints_and_viability(basis, success)
     ! Initialise basis
     call basis_copy%copy(basis)
     call basis_copy%create_images( &
-         max_bondlength = gvector_container%cutoff_max(1), &
+         max_bondlength = distribs_container%cutoff_max(1), &
          atom_ignore_list = atom_ignore_list &
     )
 
     ! Initialise gvector container
-    call gvector_container%set_element_energies( &
+    call distribs_container%set_element_energies( &
          [basis%spec(:)%name], &
          [ ( 0.0_real12, i = 1, basis%nspec ) ] &
     )
-    call gvector_container%create([basis])
+    call distribs_container%create([basis])
 
     ! Call the function to test
     points = get_gridpoints_and_viability( &
-         gvector_container, &
+         distribs_container, &
          grid, basis_copy, &
          [ 1 ], &
          radius_list, &
@@ -117,7 +117,7 @@ subroutine test_update_gridpoints_and_viability(basis, success)
 
     integer :: i
     type(extended_basis_type) :: basis_copy
-    type(gvector_container_type) :: gvector_container
+    type(distribs_container_type) :: distribs_container
     integer, dimension(3) :: grid
     integer, dimension(:,:), allocatable :: atom_ignore_list
     real(real12), dimension(:), allocatable :: radius_list
@@ -137,20 +137,20 @@ subroutine test_update_gridpoints_and_viability(basis, success)
     ! Initialise basis
     call basis_copy%copy(basis)
     call basis_copy%create_images( &
-         max_bondlength = gvector_container%cutoff_max(1), &
+         max_bondlength = distribs_container%cutoff_max(1), &
          atom_ignore_list = atom_ignore_list &
     )
 
     ! Initialise gvector container
-    call gvector_container%set_element_energies( &
+    call distribs_container%set_element_energies( &
          [basis%spec(:)%name], &
          [ ( 0.0_real12, i = 1, basis%nspec ) ] &
     )
-    call gvector_container%create([basis])
+    call distribs_container%create([basis])
 
     ! Call the function to test
     points = get_gridpoints_and_viability( &
-         gvector_container, &
+         distribs_container, &
          grid, basis_copy, &
          [ 1 ], &
          radius_list, &
@@ -160,7 +160,7 @@ subroutine test_update_gridpoints_and_viability(basis, success)
 
     ! Call the update subroutine
     call update_gridpoints_and_viability( &
-         points, gvector_container, basis_copy, &
+         points, distribs_container, basis_copy, &
          [1], &
          [1,2], &
          radius_list, &
@@ -185,9 +185,9 @@ subroutine test_update_gridpoints_and_viability(basis, success)
     )
 
     ! Call the update subroutine
-    gvector_container%radius_distance_tol(1) = 100._real12
+    distribs_container%radius_distance_tol(1) = 100._real12
     call update_gridpoints_and_viability( &
-         points, gvector_container, basis_copy, &
+         points, distribs_container, basis_copy, &
          [1], &
          [1,2], &
          radius_list, &
diff --git a/test/test_evolver.f90 b/test/test_distribs_container.f90
similarity index 74%
rename from test/test_evolver.f90
rename to test/test_distribs_container.f90
index c89e2b4f..891c9f89 100644
--- a/test/test_evolver.f90
+++ b/test/test_distribs_container.f90
@@ -1,7 +1,7 @@
-program test_evolver
+program test_distribs_container
   use error_handling, only: test_error_handling
-  use evolver, only: &
-       gvector_container_type
+  use raffle__distribs_container, only: &
+       distribs_container_type
   use constants, only: real12, pi
   use rw_geom, only: basis_type
   implicit none
@@ -73,7 +73,7 @@ program test_evolver
   basis_mgo%lat(3,:) = [0.0, 0.0, 4.19]
   basis_mgo%energy = -20.0
 
-  call test_init_gvector_container(success)
+  call test_init_distribs_container(success)
   call test_set_width(success)
   call test_set_sigma(success)
   call test_set_cutoff_min(success)
@@ -107,19 +107,19 @@ program test_evolver
 
 contains
 
-  subroutine test_init_gvector_container(success)
+  subroutine test_init_distribs_container(success)
     implicit none
     logical, intent(inout) :: success
 
     integer :: i
-    class(gvector_container_type), allocatable :: gvector_container
+    class(distribs_container_type), allocatable :: distribs_container
     character(len=10) :: test_name
 
     integer, dimension(3) :: nbins
     real(real12), dimension(3) :: width, sigma, cutoff_min, cutoff_max
 
     ! Test case 1: Default initialisation
-    gvector_container = gvector_container_type()
+    distribs_container = distribs_container_type()
     nbins = [-1, -1, -1]
     width = [0.025_real12, pi/64._real12, pi/64._real12]
     sigma = [0.1_real12, 0.1_real12, 0.1_real12]
@@ -129,29 +129,29 @@ subroutine test_init_gvector_container(success)
 
     do i = 1, 2
        call assert( &
-            all( gvector_container%nbins .eq. nbins ), &
+            all( distribs_container%nbins .eq. nbins ), &
             trim(test_name)//" nbins initialisation failed", &
             success &
        )
        call assert( &
-            all( abs( gvector_container%width - width ) .lt. 1.E-6_real12 ), &
+            all( abs( distribs_container%width - width ) .lt. 1.E-6_real12 ), &
             trim(test_name)//" width initialisation failed", &
             success &
        )
        call assert( &
-            all( abs( gvector_container%sigma - sigma ) .lt. 1.E-6_real12 ), &
+            all( abs( distribs_container%sigma - sigma ) .lt. 1.E-6_real12 ), &
             trim(test_name)//" sigma initialisation failed", &
             success &
        )
        call assert( &
-            all( abs( gvector_container%cutoff_min - cutoff_min ) .lt. &
+            all( abs( distribs_container%cutoff_min - cutoff_min ) .lt. &
                  1.E-6_real12 &
             ), &
             trim(test_name)//" cutoff_min initialisation failed", &
             success &
        )
        call assert( &
-            all( abs( gvector_container%cutoff_max - cutoff_max ) .lt. &
+            all( abs( distribs_container%cutoff_max - cutoff_max ) .lt. &
                  1.E-6_real12 &
             ), &
             trim(test_name)//" cutoff_max initialisation failed", &
@@ -165,7 +165,7 @@ subroutine test_init_gvector_container(success)
        sigma = [0.2_real12, 0.3_real12, 0.4_real12]
        cutoff_min = [1.0_real12, 2.0_real12, 3.0_real12]
        cutoff_max = [5.0_real12, 6.0_real12, 7.0_real12]
-       gvector_container = gvector_container_type( &
+       distribs_container = distribs_container_type( &
             nbins=nbins,  &
             width=width,  &
             sigma=sigma,  &
@@ -175,33 +175,33 @@ subroutine test_init_gvector_container(success)
        test_name = "Custom"
     end do
 
-    write(*,*) "Testing gvector_container_type initialisation error handling"
+    write(*,*) "Testing distribs_container_type initialisation error handling"
     cutoff_min = [6.0_real12, 6.0_real12, 6.0_real12]
     cutoff_max = [1.0_real12, 1.0_real12, 1.0_real12]
-    gvector_container = gvector_container_type( &
+    distribs_container = distribs_container_type( &
          cutoff_min=cutoff_min,  &
          cutoff_max=cutoff_max &
     )
     write(*,*) "Handled error: cutoff_min > cutoff_max"
   
-  end subroutine test_init_gvector_container
+  end subroutine test_init_distribs_container
 
   subroutine test_set_width(success)
     implicit none
     logical, intent(inout) :: success
 
-    type(gvector_container_type) :: gvector_container
+    type(distribs_container_type) :: distribs_container
     real(real12), dimension(3) :: width
 
     ! Initialise test data
     width = [0.05_real12, 0.1_real12, 0.15_real12]
 
     ! Call the subroutine to set the width
-    call gvector_container%set_width(width)
+    call distribs_container%set_width(width)
 
     ! Check if the width was set correctly
     call assert( &
-         all( abs( gvector_container%width - width ) .lt. 1.E-6_real12 ), &
+         all( abs( distribs_container%width - width ) .lt. 1.E-6_real12 ), &
          "Width was not set correctly", &
          success &
     )
@@ -212,18 +212,18 @@ subroutine test_set_sigma(success)
     implicit none
     logical, intent(inout) :: success
 
-    type(gvector_container_type) :: gvector_container
+    type(distribs_container_type) :: distribs_container
     real(real12), dimension(3) :: sigma
 
     ! Initialise test data
     sigma = [0.05_real12, 0.1_real12, 0.15_real12]
 
     ! Call the subroutine to set the width
-    call gvector_container%set_sigma(sigma)
+    call distribs_container%set_sigma(sigma)
 
     ! Check if the width was set correctly
     call assert( &
-         all( abs( gvector_container%sigma - sigma ) .lt. 1.E-6_real12 ), &
+         all( abs( distribs_container%sigma - sigma ) .lt. 1.E-6_real12 ), &
          "Sigma was not set correctly", &
          success &
     )
@@ -234,18 +234,18 @@ subroutine test_set_cutoff_min(success)
     implicit none
     logical, intent(inout) :: success
 
-    type(gvector_container_type) :: gvector_container
+    type(distribs_container_type) :: distribs_container
     real(real12), dimension(3) :: cutoff_min
 
     ! Initialise test data
     cutoff_min = [0.5_real12, 0.5_real12, 0.5_real12]
 
     ! Call the subroutine to set the cutoff_min
-    call gvector_container%set_cutoff_min(cutoff_min)
+    call distribs_container%set_cutoff_min(cutoff_min)
 
     ! Check if the cutoff_min was set correctly
     call assert( &
-         all( abs( gvector_container%cutoff_min - cutoff_min ) .lt. &
+         all( abs( distribs_container%cutoff_min - cutoff_min ) .lt. &
               1.E-6_real12 &
          ), &
          "Cutoff_min was not set correctly", &
@@ -258,18 +258,18 @@ subroutine test_set_cutoff_max(success)
     implicit none
     logical, intent(inout) :: success
 
-    type(gvector_container_type) :: gvector_container
+    type(distribs_container_type) :: distribs_container
     real(real12), dimension(3) :: cutoff_max
 
     ! Initialise test data
     cutoff_max = [6.0_real12, 6.0_real12, 6.0_real12]
 
     ! Call the subroutine to set the cutoff_max
-    call gvector_container%set_cutoff_max(cutoff_max)
+    call distribs_container%set_cutoff_max(cutoff_max)
 
     ! Check if the cutoff_max was set correctly
     call assert( &
-         all( abs( gvector_container%cutoff_max - cutoff_max ) .lt. &
+         all( abs( distribs_container%cutoff_max - cutoff_max ) .lt. &
               1.E-6_real12 &
          ), &
          "Cutoff_max was not set correctly", &
@@ -282,20 +282,20 @@ subroutine test_set_radius_distance_tol(success)
     implicit none
     logical, intent(inout) :: success
 
-    type(gvector_container_type) :: gvector_container
+    type(distribs_container_type) :: distribs_container
     real(real12), dimension(4) :: radius_distance_tol
 
     ! Initialise test data
     radius_distance_tol = [1.5_real12, 2.5_real12, 3.0_real12, 6.0_real12]
 
     ! Call the subroutine to set the radius_distance_tol
-    call gvector_container%set_radius_distance_tol(radius_distance_tol)
+    call distribs_container%set_radius_distance_tol(radius_distance_tol)
 
     ! Check if the radius_distance_tol was set correctly
     call assert( &
          all( &
               abs( &
-                   gvector_container%radius_distance_tol - radius_distance_tol &
+                   distribs_container%radius_distance_tol - radius_distance_tol &
               ) .lt. 1.E-6_real12 &
          ), &
          "Radius_distance_tol was not set correctly", &
@@ -307,7 +307,7 @@ end subroutine test_set_radius_distance_tol
 
 
   subroutine test_create(basis, success)
-    !! Test the create subroutine of gvector_container_type
+    !! Test the create subroutine of distribs_container_type
     implicit none
     logical, intent(inout) :: success
     type(basis_type), dimension(:), intent(in) :: basis
@@ -315,7 +315,7 @@ subroutine test_create(basis, success)
     integer :: i, j, k
     integer :: num_pairs
     character(len=3) :: species_tmp
-    type(gvector_container_type) :: gvector_container
+    type(distribs_container_type) :: distribs_container
     type(basis_type), dimension(size(basis,1)) :: basis_list
     character(len=3), dimension(:), allocatable :: elements
 
@@ -325,15 +325,15 @@ subroutine test_create(basis, success)
     end do
 
     ! Test element_database uninitiaised error handling
-    write(*,*) "Testing gvector_container_type create error handling"
-    call gvector_container%create(basis_list, deallocate_systems=.false.)
+    write(*,*) "Testing distribs_container_type create error handling"
+    call distribs_container%create(basis_list, deallocate_systems=.false.)
     write(*,*) "Handled error: element_database not initialised"
 
     ! Set element energies
     allocate(elements(0))
     do i = 1, size(basis_list)
        species_loop: do j = 1, basis_list(i)%nspec
-          call gvector_container%set_element_energies( &
+          call distribs_container%set_element_energies( &
                [ basis_list(i)%spec(1)%name ], [ -9.027_real12 ] &
           )
           species_tmp = basis_list(i)%spec(j)%name(1:3)
@@ -352,32 +352,32 @@ subroutine test_create(basis, success)
                 ( gamma(real(size(elements), real12)) * gamma( 3._real12 ) ) )
 
     ! Call the create subroutine
-    call gvector_container%create(basis_list, deallocate_systems=.false.)
+    call distribs_container%create(basis_list, deallocate_systems=.false.)
 
     ! Check if the system is allocated
     call assert( &
-         allocated(gvector_container%system),  &
+         allocated(distribs_container%system),  &
          "system not allocated",  &
          success &
     )
 
     ! Check number of elements in element_info is correct
     call assert( &
-         size(gvector_container%element_info, dim=1) .eq. size(elements),  &
+         size(distribs_container%element_info, dim=1) .eq. size(elements),  &
          "Number of elements in element_info is incorrect",  &
          success &
     )
 
     ! Check symbol of the element is correct
     call assert( &
-         any( elements .eq. gvector_container%element_info(1)%name ),  &
+         any( elements .eq. distribs_container%element_info(1)%name ),  &
          "Symbol of the element is incorrect",  &
          success &
     )
 
     ! Check element energies are set correctly
     call assert( &
-         abs( gvector_container%element_info(1)%energy + 9.027_real12 ) .lt. &
+         abs( distribs_container%element_info(1)%energy + 9.027_real12 ) .lt. &
          1.E-6_real12 , &
          "element energies not set correctly",  &
          success &
@@ -386,9 +386,9 @@ subroutine test_create(basis, success)
     ! Check if the 2-/3-/4-body distribution functions are not allocated
     call assert( &
          ( &
-              allocated(gvector_container%total%df_2body) .or. &
-              allocated(gvector_container%total%df_3body) .or. &
-              allocated(gvector_container%total%df_4body) &
+              allocated(distribs_container%total%df_2body) .or. &
+              allocated(distribs_container%total%df_3body) .or. &
+              allocated(distribs_container%total%df_4body) &
          ),  &
           "2-/3-/4-body distribution functions are allocated",  &
           success &
@@ -396,19 +396,19 @@ subroutine test_create(basis, success)
 
     ! Check number of species and species pairs are correct
     call assert( &
-         size(gvector_container%total%df_2body, dim=2) .eq. num_pairs,  &
+         size(distribs_container%total%df_2body, dim=2) .eq. num_pairs,  &
          "Number of species pairs in 2-body distribution function &
          &is incorrect",  &
          success &
     )
     call assert( &
-         size(gvector_container%total%df_3body, dim=2) .eq. size(elements),  &
+         size(distribs_container%total%df_3body, dim=2) .eq. size(elements),  &
          "Number of species in 3-body distribution function &
          &is incorrect",  &
          success &
     )
     call assert( &
-         size(gvector_container%total%df_4body, dim=2) .eq. size(elements),  &
+         size(distribs_container%total%df_4body, dim=2) .eq. size(elements),  &
          "Number of species in 4-body distribution function &
          &is incorrect",  &
          success &
@@ -416,53 +416,53 @@ subroutine test_create(basis, success)
 
     ! Check if the 2-/3-/4-body distribution functions are not zero
     call assert( &
-         any( abs( gvector_container%total%df_2body ) .gt. 1.E-6_real12 ),  &
+         any( abs( distribs_container%total%df_2body ) .gt. 1.E-6_real12 ),  &
          "2-body distribution functions are zero",  &
          success &
     )
     call assert( &
-         any( abs( gvector_container%total%df_3body ) .gt. 1.E-6_real12 ),  &
+         any( abs( distribs_container%total%df_3body ) .gt. 1.E-6_real12 ),  &
          "3-body distribution functions are zero",  &
          success &
     )
     call assert( &
-         any( abs( gvector_container%total%df_4body ) .gt. 1.E-6_real12 ),  &
+         any( abs( distribs_container%total%df_4body ) .gt. 1.E-6_real12 ),  &
          "4-body distribution functions are zero",  &
          success &
     )
 
     ! Check if the 2-/3-/4-body distribution functions are not NaN
     call assert( &
-         all( .not. isnan( gvector_container%total%df_2body ) ),  &
+         all( .not. isnan( distribs_container%total%df_2body ) ),  &
          "2-body distribution functions are NaN",  &
          success &
     )
     call assert( &
-         all( .not. isnan( gvector_container%total%df_3body ) ),  &
+         all( .not. isnan( distribs_container%total%df_3body ) ),  &
          "3-body distribution functions are NaN",  &
          success &
     )
     call assert( &
-         all( .not. isnan( gvector_container%total%df_4body ) ),  &
+         all( .not. isnan( distribs_container%total%df_4body ) ),  &
          "4-body distribution functions are NaN",  &
          success &
     )
 
     ! Check that the maximum value of 2-/3-/4-body distribution functions is 1
-    do i = 1, size(gvector_container%total%df_2body, dim=2)
+    do i = 1, size(distribs_container%total%df_2body, dim=2)
        call assert( &
             abs( &
-                 maxval(gvector_container%total%df_2body(:,i)) - &
+                 maxval(distribs_container%total%df_2body(:,i)) - &
                  1._real12 &
             ) .lt. 1.E-6_real12, &
             "Maximum value of 2-body distribution functions is not 1",  &
             success &
        )
     end do
-    do i = 1, size(gvector_container%total%df_3body, dim=2)
+    do i = 1, size(distribs_container%total%df_3body, dim=2)
        call assert( &
             abs( &
-                 maxval(gvector_container%total%df_3body(:,i)) - &
+                 maxval(distribs_container%total%df_3body(:,i)) - &
                  1._real12 &
             ) .lt. 1.E-6_real12, &
             "Maximum value of 3-body distribution functions is not 1",  &
@@ -470,7 +470,7 @@ subroutine test_create(basis, success)
        )
        call assert( &
             abs( &
-                 maxval(gvector_container%total%df_4body(:,i)) - &
+                 maxval(distribs_container%total%df_4body(:,i)) - &
                  1._real12 &
             ) .lt. 1.E-6_real12, &
             "Maximum value of 4-body distribution functions is not 1",  &
@@ -480,30 +480,30 @@ subroutine test_create(basis, success)
 
     ! Check if norm is allocated and not zero
     call assert( &
-         allocated(gvector_container%norm_2body) .and. &
-         all( abs( gvector_container%norm_2body ) .gt. 1.E-6_real12 ),  &
+         allocated(distribs_container%norm_2body) .and. &
+         all( abs( distribs_container%norm_2body ) .gt. 1.E-6_real12 ),  &
          "2-body norm is not allocated or zero",  &
          success &
     )
     call assert( &
-         allocated(gvector_container%norm_3body) .and. &
-         all( abs( gvector_container%norm_3body ) .gt. 1.E-6_real12 ),  &
+         allocated(distribs_container%norm_3body) .and. &
+         all( abs( distribs_container%norm_3body ) .gt. 1.E-6_real12 ),  &
          "3-body norm is not allocated or zero",  &
          success &
     )
     call assert( &
-         allocated(gvector_container%norm_4body) .and. &
-         all( abs( gvector_container%norm_4body ) .gt. 1.E-6_real12 ),  &
+         allocated(distribs_container%norm_4body) .and. &
+         all( abs( distribs_container%norm_4body ) .gt. 1.E-6_real12 ),  &
          "4-body norm is not allocated or zero",  &
          success &
     )
 
     ! Call the create subroutine again
-    call gvector_container%create(basis_list, deallocate_systems=.true.)
+    call distribs_container%create(basis_list, deallocate_systems=.true.)
 
     ! Check if the system is deallocated
     call assert( &
-         .not.allocated(gvector_container%system),  &
+         .not.allocated(distribs_container%system),  &
          "system not correctly deallocated",  &
          success &
     )
@@ -518,7 +518,7 @@ subroutine test_update(basis, success)
     integer :: i, j, k
     integer :: num_pairs
     character(len=3) :: species_tmp
-    type(gvector_container_type) :: gvector_container
+    type(distribs_container_type) :: distribs_container
     type(basis_type), dimension(size(basis,1)) :: basis_list
     character(len=3), dimension(:), allocatable :: elements
 
@@ -528,12 +528,12 @@ subroutine test_update(basis, success)
     end do
 
     ! Set host system
-    call gvector_container%host_system%set(basis(1))
+    call distribs_container%host_system%set(basis(1))
 
     ! Set element energies
     do i = 1, size(basis_list)
        species_loop: do j = 1, basis_list(i)%nspec
-          call gvector_container%set_element_energies( &
+          call distribs_container%set_element_energies( &
                [ basis_list(i)%spec(1)%name ], [ -9.027_real12 ] &
           )
           species_tmp = basis_list(i)%spec(j)%name(1:3)
@@ -552,24 +552,24 @@ subroutine test_update(basis, success)
                 ( gamma(real(size(elements), real12)) * gamma( 3._real12 ) ) )
 
     ! Call the create subroutine
-    call gvector_container%create([basis_list(1)], deallocate_systems=.false.)
+    call distribs_container%create([basis_list(1)], deallocate_systems=.false.)
 
     ! Call the update subroutine
-    call gvector_container%update([basis_list(2)], deallocate_systems=.false.)
+    call distribs_container%update([basis_list(2)], deallocate_systems=.false.)
 
     ! Check if the system is allocated
     call assert( &
-         allocated(gvector_container%system),  &
+         allocated(distribs_container%system),  &
          "system not allocated",  &
          success &
     )
 
     ! Call the create subroutine again
-    call gvector_container%update([basis_list(2)], deallocate_systems=.true.)
+    call distribs_container%update([basis_list(2)], deallocate_systems=.true.)
 
     ! Check if the system is deallocated
     call assert( &
-         .not.allocated(gvector_container%system),  &
+         .not.allocated(distribs_container%system),  &
          "system not correctly deallocated",  &
          success &
     )
@@ -581,67 +581,69 @@ subroutine test_add(basis, success)
     logical, intent(inout) :: success
     type(basis_type), intent(in) :: basis
 
-    type(gvector_container_type) :: gvector_container
+    type(distribs_container_type) :: distribs_container
     integer, dimension(1,1,1,1) :: test_array = 1
 
     ! Call the add subroutine
-    call gvector_container%add(basis)
+    call distribs_container%add(basis)
 
     ! Check number of systems is correct
     call assert( &
-         size(gvector_container%system, dim=1) .eq. 1,  &
+         size(distribs_container%system, dim=1) .eq. 1,  &
          "Number of systems is incorrect",  &
          success &
     )
 
     ! Check if the system information is correct
     call assert( &
-         abs( gvector_container%system(1)%energy - basis%energy ) .lt. 1.E-6,  &
+         abs( &
+              distribs_container%system(1)%energy - basis%energy &
+         ) .lt. 1.E-6,  &
          "System energy is incorrect",  &
          success &
     )
     call assert( &
-         gvector_container%system(1)%num_atoms .eq. basis%natom,  &
+         distribs_container%system(1)%num_atoms .eq. basis%natom,  &
          "Number of atoms is incorrect",  &
          success &
     )
 
     ! Call the add subroutine
-    call gvector_container%add([basis])
+    call distribs_container%add([basis])
 
     ! Check number of systems is correct
     call assert( &
-         size(gvector_container%system, dim=1) .eq. 2,  &
+         size(distribs_container%system, dim=1) .eq. 2,  &
          "Number of systems is incorrect",  &
          success &
     )
 
     ! Check the add subroutine
-    call gvector_container%add(gvector_container%system(1))
+    call distribs_container%add(distribs_container%system(1))
 
     ! Check number of systems is correct
     call assert( &
-         size(gvector_container%system, dim=1) .eq. 3,  &
+         size(distribs_container%system, dim=1) .eq. 3,  &
          "Number of systems is incorrect",  &
          success &
     )
 
     ! Check the add subroutine
-    call gvector_container%add(gvector_container%system)
+    call distribs_container%add(distribs_container%system)
 
     ! Check number of systems is correct
     call assert( &
-         size(gvector_container%system, dim=1) .eq. 6,  &
+         size(distribs_container%system, dim=1) .eq. 6,  &
          "Number of systems is incorrect",  &
          success &
     )
 
     ! Test unknown type and rank error handling
-    write(*,*) "Testing gvector_container_type add error handling"
-    call gvector_container%add(1)
-    call gvector_container%add([1])
+    write(*,*) "Testing distribs_container_type add error handling"
+    call distribs_container%add(1)
+    call distribs_container%add([1])
     write(*,*) "Handled error: system default type"
-    call gvector_container%add(test_array)
+    call distribs_container%add(test_array)
     write(*,*) "Handled error: system default rank"
 
 
@@ -653,15 +655,15 @@ subroutine test_get_element_energies(basis, success)
     logical, intent(inout) :: success
     type(basis_type), intent(in) :: basis
 
-    type(gvector_container_type) :: gvector_container
+    type(distribs_container_type) :: distribs_container
     character(len=3), dimension(:), allocatable :: elements
     real(real12), dimension(:), allocatable :: energies
 
-    call gvector_container%set_element_energies(['C  '], [-9.027_real12])
-    call gvector_container%add(basis)
+    call distribs_container%set_element_energies(['C  '], [-9.027_real12])
+    call distribs_container%add(basis)
 
     ! Call the get_element_energies subroutine
-    call gvector_container%get_element_energies(elements, energies)
+    call distribs_container%get_element_energies(elements, energies)
 
     ! Check if the element energies are retrieved correctly
     call assert( &
@@ -692,15 +694,15 @@ subroutine test_get_element_energies_staticmem(basis, success)
     logical, intent(inout) :: success
     type(basis_type), intent(in) :: basis
 
-    type(gvector_container_type) :: gvector_container
+    type(distribs_container_type) :: distribs_container
     character(len=3), dimension(1) :: elements
     real(real12), dimension(1) :: energies
 
-    call gvector_container%set_element_energies(['C  '], [-9.027_real12])
-    call gvector_container%add(basis)
+    call distribs_container%set_element_energies(['C  '], [-9.027_real12])
+    call distribs_container%add(basis)
 
     ! Call the get_element_energies_staticmem subroutine
-    call gvector_container%get_element_energies_staticmem(elements, energies)
+    call distribs_container%get_element_energies_staticmem(elements, energies)
 
     ! Check if the element energies are retrieved correctly
     call assert( &
@@ -732,7 +734,7 @@ subroutine test_set_bond_radii(basis, success)
     type(basis_type), intent(in) :: basis
 
     integer :: i
-    type(gvector_container_type) :: gvector_container
+    type(distribs_container_type) :: distribs_container
     real(real12), dimension(1) :: radii
     character(len=3), dimension(1,2) :: elements
     real(real12), dimension(:), allocatable :: radii_get
@@ -743,11 +745,11 @@ subroutine test_set_bond_radii(basis, success)
     elements(1,:) = ['C  ', 'C  ']
 
     ! Call the subroutine to set the bond radii
-    call gvector_container%set_bond_radii(elements, radii)
-    call gvector_container%add(basis)
+    call distribs_container%set_bond_radii(elements, radii)
+    call distribs_container%add(basis)
 
     ! Get the bond radii
-    call gvector_container%get_bond_radii(elements_get, radii_get)
+    call distribs_container%get_bond_radii(elements_get, radii_get)
 
     ! Check if the number of bond elements is correct
     call assert( &
@@ -773,12 +775,12 @@ subroutine test_set_bond_radii(basis, success)
        elements_get = '   '
        radii_get = 0.0_real12
        ! Get the bond radii from staticmem
-       call gvector_container%get_bond_radii_staticmem(elements_get, radii_get)
+       call distribs_container%get_bond_radii_staticmem(elements_get, radii_get)
     end do
 
     radii(1) = 14.2_real12
-    call gvector_container%set_bond_radii(elements, radii)
-    call gvector_container%get_bond_radii(elements_get, radii_get)
+    call distribs_container%set_bond_radii(elements, radii)
+    call distribs_container%get_bond_radii(elements_get, radii_get)
 
     ! Check if the bond radius was set correctly
     call assert( &
@@ -797,12 +799,12 @@ subroutine test_get_bin(success)
     logical, intent(inout) :: success
 
     integer :: bin
-    type(gvector_container_type) :: gvector_container
+    type(distribs_container_type) :: distribs_container
 
-    gvector_container%nbins(1) = 10
+    distribs_container%nbins(1) = 10
 
     ! Check lower bound correct handling
-    bin = gvector_container%get_bin(0._real12, 1)
+    bin = distribs_container%get_bin(0._real12, 1)
     call assert( &
          bin .eq. 0,  &
          "Bin is incorrect",  &
@@ -810,7 +812,7 @@ subroutine test_get_bin(success)
     )
 
     ! Check upper bound correct handling
-    bin = gvector_container%get_bin(100._real12, 1)
+    bin = distribs_container%get_bin(100._real12, 1)
     call assert( &
          bin .eq. 0,  &
          "Bin is incorrect",  &
@@ -818,9 +820,9 @@ subroutine test_get_bin(success)
     )
 
     ! Check middle value correct handling
-    bin = gvector_container%get_bin(3._real12, 1)
+    bin = distribs_container%get_bin(3._real12, 1)
     call assert( &
-         bin .eq. 1 + nint( (gvector_container%nbins(1) - 1) * 2.5 / 5.5 ),  &
+         bin .eq. 1 + nint( (distribs_container%nbins(1) - 1) * 2.5 / 5.5 ),  &
          "Bin is incorrect",  &
          success &
     )
@@ -841,4 +843,4 @@ subroutine assert(condition, message, success)
     end if
   end subroutine assert
 
-end program test_evolver
\ No newline at end of file
+end program test_distribs_container
\ No newline at end of file

From dd772b4fc572464861f684770946b93570409b4a Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 11:55:30 +0100
Subject: [PATCH 12/38] Add raffle__ prefix to module names

---
 app/inputs.f90                                |   4 +-
 app/main.f90                                  |   8 +-
 app/mod_read_structures.f90                   |   8 +-
 app/mod_rw_vasprun.f90                        |   4 +-
 app/mod_vasp_file_handler.f90                 |   4 +-
 src/fortran/lib/mod_atom_adder.f90            |   6 +-
 src/fortran/lib/mod_constants.f90             |   4 +-
 src/fortran/lib/mod_distribs.f90              |  12 +-
 src/fortran/lib/mod_distribs_container.f90    |  10 +-
 src/fortran/lib/mod_distribs_host.f90         |   6 +-
 src/fortran/lib/mod_edit_geom.f90             |   6 +-
 src/fortran/lib/mod_elements.f90              |   2 +-
 src/fortran/lib/mod_error_handling.f90        |   4 +-
 src/fortran/lib/mod_evaluator.f90             |   6 +-
 src/fortran/lib/mod_extended_geom.f90         |   6 +-
 src/fortran/lib/mod_generator.f90             |  14 +--
 src/fortran/lib/mod_misc.f90                  |   8 +-
 src/fortran/lib/mod_misc_linalg.f90           |   6 +-
 src/fortran/lib/mod_misc_maths.f90            |   8 +-
 src/fortran/lib/mod_ml.f90                    |   6 +-
 src/fortran/lib/mod_rw_geom.f90               |  10 +-
 src/fortran/raffle.f90                        |   2 +-
 .../f90wrap_mod_distribs_container.f90        |   6 +-
 src/wrapper/f90wrap_mod_generator.f90         |  16 +--
 src/wrapper/f90wrap_mod_rw_geom.f90           | 108 +++++++++---------
 test/test_atom_adder.f90                      |   6 +-
 test/test_distribs_container.f90              |   6 +-
 test/test_edit_geom.f90                       |   6 +-
 test/test_elements.f90                        |   4 +-
 test/test_evaluator_BTO.f90                   |   8 +-
 test/test_evaluator_C.f90                     |   8 +-
 test/test_extended_geom.f90                   |   4 +-
 test/test_generator.f90                       |   6 +-
 test/test_misc.f90                            |   6 +-
 test/test_misc_linalg.f90                     |   6 +-
 test/test_misc_maths.f90                      |   6 +-
 test/test_rw_geom.f90                         |   4 +-
 37 files changed, 172 insertions(+), 172 deletions(-)

diff --git a/app/inputs.f90 b/app/inputs.f90
index b904ef49..c930b4e6 100644
--- a/app/inputs.f90
+++ b/app/inputs.f90
@@ -1,8 +1,8 @@
 module inputs
   !! Module for reading input files and setting global variables.
-  use misc_raffle, only: file_check,flagmaker, icount, to_lower
+  use raffle__misc, only: file_check,flagmaker, icount, to_lower
   use generator, only: stoichiometry_type
-  use constants, only: real12, verbose, pi
+  use raffle__constants, only: real12, verbose, pi
   implicit none
   
 
diff --git a/app/main.f90 b/app/main.f90
index 02e9512d..2fc23299 100644
--- a/app/main.f90
+++ b/app/main.f90
@@ -1,12 +1,12 @@
 program raffle_program
   !! Main program for the interface-based random structure search
-  use constants, only: real12
-  use error_handling, only: stop_program
-  use misc_raffle, only: touch
+  use raffle__constants, only: real12
+  use raffle__error_handling, only: stop_program
+  use raffle__misc, only: touch
   use inputs
   use read_structures, only: get_evolved_gvectors_from_data
   use raffle, only: raffle_generator_type, distribs_container_type
-  use rw_geom, only: geom_read, geom_write
+  use raffle__rw_geom, only: geom_read, geom_write
   implicit none
 
   ! Local variables
diff --git a/app/mod_read_structures.f90 b/app/mod_read_structures.f90
index be1ddeab..20ca5a46 100644
--- a/app/mod_read_structures.f90
+++ b/app/mod_read_structures.f90
@@ -4,10 +4,10 @@ module read_structures
   !! This module takes a list of directories and reads in the structures from
   !! the contained files. The structures are then converted to a set of
   !! generalised vectors (gvectors, aka distribution functions).
-  use constants, only: real12
-  use misc_raffle, only: grep
-  use misc_linalg, only: modu
-  use rw_geom, only: basis_type, geom_read, geom_write, igeom_input
+  use raffle__constants, only: real12
+  use raffle__misc, only: grep
+  use raffle__misc_linalg, only: modu
+  use raffle__rw_geom, only: basis_type, geom_read, geom_write, igeom_input
   use rw_vasprun, only: get_energy_from_vasprun, get_structure_from_vasprun
   use raffle__distribs_container, only: distribs_container_type
 #ifdef ENABLE_ATHENA
diff --git a/app/mod_rw_vasprun.f90 b/app/mod_rw_vasprun.f90
index 865f46b4..1dc81fdb 100644
--- a/app/mod_rw_vasprun.f90
+++ b/app/mod_rw_vasprun.f90
@@ -1,6 +1,6 @@
 module rw_vasprun
-  use constants, only: real12
-  use rw_geom, only: basis_type
+  use raffle__constants, only: real12
+  use raffle__rw_geom, only: basis_type
   implicit none
 
   private
diff --git a/app/mod_vasp_file_handler.f90 b/app/mod_vasp_file_handler.f90
index 112e375f..0b7bfc0f 100644
--- a/app/mod_vasp_file_handler.f90
+++ b/app/mod_vasp_file_handler.f90
@@ -1,6 +1,6 @@
 module vasp_file_handler
-  use constants, only: real12
-  use misc_raffle, only: touch, icount
+  use raffle__constants, only: real12
+  use raffle__misc, only: touch, icount
   implicit none
 
   private
diff --git a/src/fortran/lib/mod_atom_adder.f90 b/src/fortran/lib/mod_atom_adder.f90
index 2669cd41..be16aa18 100644
--- a/src/fortran/lib/mod_atom_adder.f90
+++ b/src/fortran/lib/mod_atom_adder.f90
@@ -9,9 +9,9 @@ module add_atom
   !! - growth: place the atom using a random walk, with last placement point
   !!        as the starting point
   !! - min:  place the atom at the gridpoint with the highest suitability
-  use constants, only: real12, pi
-  use misc_linalg, only: modu, inverse_3x3
-  use rw_geom, only: basis_type
+  use raffle__constants, only: real12, pi
+  use raffle__misc_linalg, only: modu, inverse_3x3
+  use raffle__rw_geom, only: basis_type
   use extended_geom, only: extended_basis_type
   use edit_geom, only: &
        get_min_dist, &
diff --git a/src/fortran/lib/mod_constants.f90 b/src/fortran/lib/mod_constants.f90
index e2c738a2..f3483f0e 100644
--- a/src/fortran/lib/mod_constants.f90
+++ b/src/fortran/lib/mod_constants.f90
@@ -1,4 +1,4 @@
-module constants
+module raffle__constants
   !! Module with global constants
   !!
   !! This module contains global constants that may be used throughout the
@@ -11,4 +11,4 @@ module constants
   real(real12), parameter, public :: INF = huge(0._real12)
   complex(real12), parameter, public :: imag=(0._real12, 1._real12)
   integer, public :: verbose = 0
-end module constants
+end module raffle__constants
diff --git a/src/fortran/lib/mod_distribs.f90 b/src/fortran/lib/mod_distribs.f90
index 2fff1bbb..773f832e 100644
--- a/src/fortran/lib/mod_distribs.f90
+++ b/src/fortran/lib/mod_distribs.f90
@@ -5,12 +5,12 @@ module raffle__distribs
   !! fucntions for individual materials.
   !! The distribution functions are used as fingerprints for atomic structures
   !! to identify similarities and differences between structures.
-  use constants, only: real12, pi
-  use error_handling, only: stop_program
-  use misc_raffle, only: strip_null, sort_str
-  use misc_maths, only: triangular_number
-  use misc_linalg, only: get_angle, get_improper_dihedral_angle, modu
-  use rw_geom, only: basis_type, get_element_properties
+  use raffle__constants, only: real12, pi
+  use raffle__error_handling, only: stop_program
+  use raffle__misc, only: strip_null, sort_str
+  use raffle__misc_maths, only: triangular_number
+  use raffle__misc_linalg, only: get_angle, get_improper_dihedral_angle, modu
+  use raffle__rw_geom, only: basis_type, get_element_properties
   use extended_geom, only: extended_basis_type
   use elements, only: &
        element_type, element_bond_type, &
diff --git a/src/fortran/lib/mod_distribs_container.f90 b/src/fortran/lib/mod_distribs_container.f90
index f138d55c..1ae56dc2 100644
--- a/src/fortran/lib/mod_distribs_container.f90
+++ b/src/fortran/lib/mod_distribs_container.f90
@@ -9,11 +9,11 @@ module raffle__distribs_container
   !! from the distribution functions of the individual systems.
   !! The generalised distribution functions are used to evaluate the viability
   !! of a new structure.
-  use constants, only: real12, pi
-  use error_handling, only: stop_program
-  use misc_raffle, only: set, icount, strip_null, sort_str
-  use misc_maths, only: triangular_number, set_difference
-  use rw_geom, only: basis_type, get_element_properties
+  use raffle__constants, only: real12, pi
+  use raffle__error_handling, only: stop_program
+  use raffle__misc, only: set, icount, strip_null, sort_str
+  use raffle__misc_maths, only: triangular_number, set_difference
+  use raffle__rw_geom, only: basis_type, get_element_properties
   use elements, only: &
        element_type, element_bond_type, &
        element_database, element_bond_database
diff --git a/src/fortran/lib/mod_distribs_host.f90 b/src/fortran/lib/mod_distribs_host.f90
index f6524f8c..2f2a3749 100644
--- a/src/fortran/lib/mod_distribs_host.f90
+++ b/src/fortran/lib/mod_distribs_host.f90
@@ -5,9 +5,9 @@ module raffle__distribs_host
   !! distribution function. Procedures are also provided to calculate the
   !! interface energy of the host and to set the mapping of host elements to
   !! the element database.
-  use constants, only: real12
-  use error_handling, only: stop_program
-  use rw_geom, only: basis_type
+  use raffle__constants, only: real12
+  use raffle__error_handling, only: stop_program
+  use raffle__rw_geom, only: basis_type
   use elements, only: element_type
   use raffle__distribs, only: distribs_type
   implicit none
diff --git a/src/fortran/lib/mod_edit_geom.f90 b/src/fortran/lib/mod_edit_geom.f90
index 16eae35b..30ef9994 100644
--- a/src/fortran/lib/mod_edit_geom.f90
+++ b/src/fortran/lib/mod_edit_geom.f90
@@ -3,9 +3,9 @@ module edit_geom
   !!
   !! This module contains procedures that are used to manipulate the geometry
   !! of the system. The geometry type used is defined in the rw_geom module.
-  use constants, only: pi,real12
-  use rw_geom, only: basis_type
-  use misc_linalg, only: modu, get_angle
+  use raffle__constants, only: pi,real12
+  use raffle__rw_geom, only: basis_type
+  use raffle__misc_linalg, only: modu, get_angle
   implicit none
 
 
diff --git a/src/fortran/lib/mod_elements.f90 b/src/fortran/lib/mod_elements.f90
index c0fe7d50..2ccd3b4b 100644
--- a/src/fortran/lib/mod_elements.f90
+++ b/src/fortran/lib/mod_elements.f90
@@ -6,7 +6,7 @@ module elements
   !! of the elements and bonds in the system, respectively.
   !! The element and bond types are used by other modules to store the
   !! properties relevant to an individual system.
-  use constants, only: real12
+  use raffle__constants, only: real12
   implicit none
 
   private
diff --git a/src/fortran/lib/mod_error_handling.f90 b/src/fortran/lib/mod_error_handling.f90
index 8e588e91..cceb12fc 100644
--- a/src/fortran/lib/mod_error_handling.f90
+++ b/src/fortran/lib/mod_error_handling.f90
@@ -1,4 +1,4 @@
-module error_handling
+module raffle__error_handling
   implicit none
   logical :: test_error_handling = .false.
   
@@ -30,4 +30,4 @@ module subroutine stop_program(message, exit_code)
     end if
   end subroutine stop_program
 
-end module error_handling
\ No newline at end of file
+end module raffle__error_handling
\ No newline at end of file
diff --git a/src/fortran/lib/mod_evaluator.f90 b/src/fortran/lib/mod_evaluator.f90
index dffbe55d..3dbc1e3e 100644
--- a/src/fortran/lib/mod_evaluator.f90
+++ b/src/fortran/lib/mod_evaluator.f90
@@ -5,10 +5,10 @@ module evaluator
   !! the system with each point in the map representing the suitability of
   !! that point for a new atom. The map is built by checking the bond lengths,
   !! bond angles and dihedral angles between the test point and all atoms.
-  use constants, only: real12
-  use misc_linalg, only: modu, get_distance, get_angle, get_dihedral_angle, &
+  use raffle__constants, only: real12
+  use raffle__misc_linalg, only: modu, get_distance, get_angle, get_dihedral_angle, &
        get_improper_dihedral_angle
-  use rw_geom, only: basis_type
+  use raffle__rw_geom, only: basis_type
   use extended_geom, only: extended_basis_type
   use edit_geom, only: get_min_dist_between_point_and_atom
   use raffle__distribs_container, only: distribs_container_type
diff --git a/src/fortran/lib/mod_extended_geom.f90 b/src/fortran/lib/mod_extended_geom.f90
index cf34da2e..ff028f75 100644
--- a/src/fortran/lib/mod_extended_geom.f90
+++ b/src/fortran/lib/mod_extended_geom.f90
@@ -4,9 +4,9 @@ module extended_geom
   !! This module is designed to extend the basis set to include images of atoms
   !! within a specified distance of the unit cell. This is useful for
   !! calculating interactions between atoms that are not within the unit cell.
-  use constants, only: real12, pi
-  use misc_linalg, only: modu, cross, inverse_3x3
-  use rw_geom, only: basis_type, species_type
+  use raffle__constants, only: real12, pi
+  use raffle__misc_linalg, only: modu, cross, inverse_3x3
+  use raffle__rw_geom, only: basis_type, species_type
   implicit none
 
 
diff --git a/src/fortran/lib/mod_generator.f90 b/src/fortran/lib/mod_generator.f90
index bd99e117..b3e71d4b 100644
--- a/src/fortran/lib/mod_generator.f90
+++ b/src/fortran/lib/mod_generator.f90
@@ -5,16 +5,16 @@ module generator
   !! random structures from a host structure. The raffle generator uses
   !! distribution functions to determine the placement of atoms in the
   !! provided host structure.
-  use error_handling, only: stop_program
-  use constants, only: real12
-  use misc_linalg, only: modu
-  use misc_raffle, only: strip_null, set
-  use rw_geom, only: basis_type
+  use raffle__error_handling, only: stop_program
+  use raffle__constants, only: real12
+  use raffle__misc_linalg, only: modu
+  use raffle__misc, only: strip_null, set
+  use raffle__rw_geom, only: basis_type
   use extended_geom, only: extended_basis_type
   use raffle__distribs_container, only: distribs_container_type
 
-  use constants, only: verbose_global => verbose
-  use misc_raffle, only: shuffle
+  use raffle__constants, only: verbose_global => verbose
+  use raffle__misc, only: shuffle
   use edit_geom, only: basis_merge
   use add_atom, only: &
        add_atom_void, add_atom_rand, &
diff --git a/src/fortran/lib/mod_misc.f90 b/src/fortran/lib/mod_misc.f90
index a133eaf1..7a2247da 100644
--- a/src/fortran/lib/mod_misc.f90
+++ b/src/fortran/lib/mod_misc.f90
@@ -1,7 +1,7 @@
-module misc_raffle
+module raffle__misc
   !! Module contains various miscellaneous functions and subroutines.
-  use constants, only: real12
-  use error_handling, only: stop_program
+  use raffle__constants, only: real12
+  use raffle__error_handling, only: stop_program
   implicit none
 
 
@@ -1098,4 +1098,4 @@ function strip_null(buffer) result(stripped)
   end function strip_null
 !###############################################################################
 
-end module misc_raffle
+end module raffle__misc
diff --git a/src/fortran/lib/mod_misc_linalg.f90 b/src/fortran/lib/mod_misc_linalg.f90
index 5822d93c..5361637a 100644
--- a/src/fortran/lib/mod_misc_linalg.f90
+++ b/src/fortran/lib/mod_misc_linalg.f90
@@ -1,6 +1,6 @@
-module misc_linalg
+module raffle__misc_linalg
   !! Module contains various linear algebra functions and subroutines.
-  use constants, only: real12, pi
+  use raffle__constants, only: real12, pi
   implicit none
 
 
@@ -314,4 +314,4 @@ pure function inverse_3x3(mat) result(output)
   end function inverse_3x3
 !###############################################################################
 
-end module misc_linalg
+end module raffle__misc_linalg
diff --git a/src/fortran/lib/mod_misc_maths.f90 b/src/fortran/lib/mod_misc_maths.f90
index a66a9371..69c00b10 100644
--- a/src/fortran/lib/mod_misc_maths.f90
+++ b/src/fortran/lib/mod_misc_maths.f90
@@ -1,7 +1,7 @@
-module misc_maths
+module raffle__misc_maths
   !! Module for miscellaneous mathematical functions.
-  use error_handling, only: stop_program
-  use constants, only: real12
+  use raffle__error_handling, only: stop_program
+  use raffle__constants, only: real12
   implicit none
 
 
@@ -95,4 +95,4 @@ function set_difference(a, b, set_min_zero)
   end function set_difference
 !###############################################################################
 
-end module misc_maths
+end module raffle__misc_maths
diff --git a/src/fortran/lib/mod_ml.f90 b/src/fortran/lib/mod_ml.f90
index 22546e35..d965e427 100644
--- a/src/fortran/lib/mod_ml.f90
+++ b/src/fortran/lib/mod_ml.f90
@@ -1,7 +1,7 @@
 module machine_learning
-  use constants, only: real12
-  use misc_linalg, only: modu
-  use rw_geom, only: basis_type
+  use raffle__constants, only: real12
+  use raffle__misc_linalg, only: modu
+  use raffle__rw_geom, only: basis_type
 #ifdef ENABLE_ATHENA
   use athena
   use athena, only: graph_type, edge_type
diff --git a/src/fortran/lib/mod_rw_geom.f90 b/src/fortran/lib/mod_rw_geom.f90
index 0382bd17..4c5e25ae 100644
--- a/src/fortran/lib/mod_rw_geom.f90
+++ b/src/fortran/lib/mod_rw_geom.f90
@@ -1,11 +1,11 @@
-module rw_geom
+module raffle__rw_geom
   !! Module to store, read and write geometry files
   !!
   !! This module contains the procedures to read and write geometry files.
   !! It also contains the derived types used to store the geometry data.
-  use constants, only: pi,real12
-  use misc_raffle, only: to_upper, to_lower, jump, icount
-  use misc_linalg, only: modu, inverse_3x3
+  use raffle__constants, only: pi,real12
+  use raffle__misc, only: to_upper, to_lower, jump, icount
+  use raffle__misc_linalg, only: modu, inverse_3x3
   implicit none
 
 
@@ -1905,4 +1905,4 @@ subroutine get_element_properties(element, charge, mass, radius)
   end subroutine get_element_properties
 !###############################################################################
 
-end module rw_geom
\ No newline at end of file
+end module raffle__rw_geom
\ No newline at end of file
diff --git a/src/fortran/raffle.f90 b/src/fortran/raffle.f90
index c1f499c7..cd15338a 100644
--- a/src/fortran/raffle.f90
+++ b/src/fortran/raffle.f90
@@ -1,5 +1,5 @@
 module raffle
-  use constants, only: real12
+  use raffle__constants, only: real12
   use generator, only: raffle_generator_type
   use raffle__distribs_container, only: distribs_container_type
   implicit none
diff --git a/src/wrapper/f90wrap_mod_distribs_container.f90 b/src/wrapper/f90wrap_mod_distribs_container.f90
index c23f42ce..e34ef8e9 100644
--- a/src/wrapper/f90wrap_mod_distribs_container.f90
+++ b/src/wrapper/f90wrap_mod_distribs_container.f90
@@ -475,7 +475,7 @@ end subroutine f90wrap_raffle__dc__set_radius_distance_tol__binding__dc_type
 subroutine f90wrap_raffle__dc__create__binding__dc_type( &
      this, basis_list, deallocate_systems, energy_above_hull_list, n0 &
 )
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     use raffle__distribs_container, only: distribs_container_type
     implicit none
     
@@ -512,7 +512,7 @@ subroutine f90wrap_raffle__dc__update__binding__dc_type( &
        this, basis_list, &
          from_host, deallocate_systems, energy_above_hull_list, n0 &
 )
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     use raffle__distribs_container, only: distribs_container_type
     implicit none
     
@@ -575,7 +575,7 @@ end subroutine f90wrap_raffle__dc__deallocate_systems__binding__dc_type
 subroutine f90wrap_raffle__dc__add_basis__binding__dc_type( &
      this, basis &
 )
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     use raffle__distribs_container, only: distribs_container_type
     implicit none
     
diff --git a/src/wrapper/f90wrap_mod_generator.f90 b/src/wrapper/f90wrap_mod_generator.f90
index f19ab004..263263db 100644
--- a/src/wrapper/f90wrap_mod_generator.f90
+++ b/src/wrapper/f90wrap_mod_generator.f90
@@ -266,7 +266,7 @@ end subroutine f90wrap_raffle_generator_type__set__num_structures
 
 subroutine f90wrap_raffle_generator_type__get__host(this, f90wrap_host)
     use generator, only: raffle_generator_type
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     type raffle_generator_type_ptr_type
         type(raffle_generator_type), pointer :: p => NULL()
@@ -286,7 +286,7 @@ end subroutine f90wrap_raffle_generator_type__get__host
 
 subroutine f90wrap_raffle_generator_type__set__host(this, f90wrap_host)
     use generator, only: raffle_generator_type
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     type raffle_generator_type_ptr_type
         type(raffle_generator_type), pointer :: p => NULL()
@@ -466,7 +466,7 @@ end subroutine f90wrap_raffle_generator_type__array__method_probab
 subroutine f90wrap_raffle_generator_type__array_getitem__structures(f90wrap_this, f90wrap_i, structuresitem)
     
     use generator, only: raffle_generator_type
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     
     type raffle_generator_type_ptr_type
@@ -497,7 +497,7 @@ end subroutine f90wrap_raffle_generator_type__array_getitem__structures
 subroutine f90wrap_raffle_generator_type__array_setitem__structures(f90wrap_this, f90wrap_i, structuresitem)
     
     use generator, only: raffle_generator_type
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     
     type raffle_generator_type_ptr_type
@@ -528,7 +528,7 @@ end subroutine f90wrap_raffle_generator_type__array_setitem__structures
 subroutine f90wrap_raffle_generator_type__array_len__structures(f90wrap_this, f90wrap_n)
     
     use generator, only: raffle_generator_type
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     
     type raffle_generator_type_ptr_type
@@ -573,7 +573,7 @@ subroutine f90wrap_generator__raffle_generator_type_finalise(this)
 end subroutine f90wrap_generator__raffle_generator_type_finalise
 
 subroutine f90wrap_generator__set_host__binding__rgt(this, host)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     use generator, only: raffle_generator_type
     implicit none
     
@@ -660,7 +660,7 @@ subroutine f90wrap_generator__generate__binding__rgt( &
 end subroutine f90wrap_generator__generate__binding__rgt
 
 subroutine f90wrap_generator__evaluate__binding__rgt(this, ret_viability, basis)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     use generator, only: raffle_generator_type
     implicit none
     
@@ -681,7 +681,7 @@ subroutine f90wrap_generator__evaluate__binding__rgt(this, ret_viability, basis)
 end subroutine f90wrap_generator__evaluate__binding__rgt
 
 subroutine f90wrap_generator__get_structures__binding__rgt(this, ret_structures)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     use generator, only: raffle_generator_type
     implicit none
 
diff --git a/src/wrapper/f90wrap_mod_rw_geom.f90 b/src/wrapper/f90wrap_mod_rw_geom.f90
index 1a876047..ffe71c26 100644
--- a/src/wrapper/f90wrap_mod_rw_geom.f90
+++ b/src/wrapper/f90wrap_mod_rw_geom.f90
@@ -1,7 +1,7 @@
-! Module rw_geom defined in file ../src/lib/mod_rw_geom.f90
+! Module raffle__rw_geom defined in file ../src/lib/mod_rw_geom.f90
 
 subroutine f90wrap_species_type__array__atom(this, nd, dtype, dshape, dloc)
-    use rw_geom, only: species_type
+    use raffle__rw_geom, only: species_type
     use, intrinsic :: iso_c_binding, only : c_int
     implicit none
     type species_type_ptr_type
@@ -26,7 +26,7 @@ subroutine f90wrap_species_type__array__atom(this, nd, dtype, dshape, dloc)
 end subroutine f90wrap_species_type__array__atom
 
 subroutine f90wrap_species_type__get__mass(this, f90wrap_mass)
-    use rw_geom, only: species_type
+    use raffle__rw_geom, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -40,7 +40,7 @@ subroutine f90wrap_species_type__get__mass(this, f90wrap_mass)
 end subroutine f90wrap_species_type__get__mass
 
 subroutine f90wrap_species_type__set__mass(this, f90wrap_mass)
-    use rw_geom, only: species_type
+    use raffle__rw_geom, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -54,7 +54,7 @@ subroutine f90wrap_species_type__set__mass(this, f90wrap_mass)
 end subroutine f90wrap_species_type__set__mass
 
 subroutine f90wrap_species_type__get__charge(this, f90wrap_charge)
-    use rw_geom, only: species_type
+    use raffle__rw_geom, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -68,7 +68,7 @@ subroutine f90wrap_species_type__get__charge(this, f90wrap_charge)
 end subroutine f90wrap_species_type__get__charge
 
 subroutine f90wrap_species_type__set__charge(this, f90wrap_charge)
-    use rw_geom, only: species_type
+    use raffle__rw_geom, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -82,7 +82,7 @@ subroutine f90wrap_species_type__set__charge(this, f90wrap_charge)
 end subroutine f90wrap_species_type__set__charge
 
 subroutine f90wrap_species_type__get__radius(this, f90wrap_radius)
-    use rw_geom, only: species_type
+    use raffle__rw_geom, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -96,7 +96,7 @@ subroutine f90wrap_species_type__get__radius(this, f90wrap_radius)
 end subroutine f90wrap_species_type__get__radius
 
 subroutine f90wrap_species_type__set__radius(this, f90wrap_radius)
-    use rw_geom, only: species_type
+    use raffle__rw_geom, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -110,7 +110,7 @@ subroutine f90wrap_species_type__set__radius(this, f90wrap_radius)
 end subroutine f90wrap_species_type__set__radius
 
 subroutine f90wrap_species_type__get__name(this, f90wrap_name)
-    use rw_geom, only: species_type
+    use raffle__rw_geom, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -124,7 +124,7 @@ subroutine f90wrap_species_type__get__name(this, f90wrap_name)
 end subroutine f90wrap_species_type__get__name
 
 subroutine f90wrap_species_type__set__name(this, f90wrap_name)
-    use rw_geom, only: species_type
+    use raffle__rw_geom, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -138,7 +138,7 @@ subroutine f90wrap_species_type__set__name(this, f90wrap_name)
 end subroutine f90wrap_species_type__set__name
 
 subroutine f90wrap_species_type__get__num(this, f90wrap_num)
-    use rw_geom, only: species_type
+    use raffle__rw_geom, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -152,7 +152,7 @@ subroutine f90wrap_species_type__get__num(this, f90wrap_num)
 end subroutine f90wrap_species_type__get__num
 
 subroutine f90wrap_species_type__set__num(this, f90wrap_num)
-    use rw_geom, only: species_type
+    use raffle__rw_geom, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -166,7 +166,7 @@ subroutine f90wrap_species_type__set__num(this, f90wrap_num)
 end subroutine f90wrap_species_type__set__num
 
 subroutine f90wrap_rw_geom__species_type_initialise(this)
-    use rw_geom, only: species_type
+    use raffle__rw_geom, only: species_type
     implicit none
     
     type species_type_ptr_type
@@ -179,7 +179,7 @@ subroutine f90wrap_rw_geom__species_type_initialise(this)
 end subroutine f90wrap_rw_geom__species_type_initialise
 
 subroutine f90wrap_rw_geom__species_type_finalise(this)
-    use rw_geom, only: species_type
+    use raffle__rw_geom, only: species_type
     implicit none
     
     type species_type_ptr_type
@@ -193,7 +193,7 @@ end subroutine f90wrap_rw_geom__species_type_finalise
 
 subroutine f90wrap_basis_type__array_getitem__spec(f90wrap_this, f90wrap_i, specitem)
     
-    use rw_geom, only: basis_type, species_type
+    use raffle__rw_geom, only: basis_type, species_type
     implicit none
     
     type basis_type_ptr_type
@@ -223,7 +223,7 @@ end subroutine f90wrap_basis_type__array_getitem__spec
 
 subroutine f90wrap_basis_type__array_setitem__spec(f90wrap_this, f90wrap_i, specitem)
     
-    use rw_geom, only: basis_type, species_type
+    use raffle__rw_geom, only: basis_type, species_type
     implicit none
     
     type basis_type_ptr_type
@@ -253,7 +253,7 @@ end subroutine f90wrap_basis_type__array_setitem__spec
 
 subroutine f90wrap_basis_type__array_len__spec(f90wrap_this, f90wrap_n)
     
-    use rw_geom, only: basis_type, species_type
+    use raffle__rw_geom, only: basis_type, species_type
     implicit none
     
     type basis_type_ptr_type
@@ -275,7 +275,7 @@ subroutine f90wrap_basis_type__array_len__spec(f90wrap_this, f90wrap_n)
 end subroutine f90wrap_basis_type__array_len__spec
 
 subroutine f90wrap_basis_type__get__nspec(this, f90wrap_nspec)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -289,7 +289,7 @@ subroutine f90wrap_basis_type__get__nspec(this, f90wrap_nspec)
 end subroutine f90wrap_basis_type__get__nspec
 
 subroutine f90wrap_basis_type__set__nspec(this, f90wrap_nspec)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -303,7 +303,7 @@ subroutine f90wrap_basis_type__set__nspec(this, f90wrap_nspec)
 end subroutine f90wrap_basis_type__set__nspec
 
 subroutine f90wrap_basis_type__get__natom(this, f90wrap_natom)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -317,7 +317,7 @@ subroutine f90wrap_basis_type__get__natom(this, f90wrap_natom)
 end subroutine f90wrap_basis_type__get__natom
 
 subroutine f90wrap_basis_type__set__natom(this, f90wrap_natom)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -331,7 +331,7 @@ subroutine f90wrap_basis_type__set__natom(this, f90wrap_natom)
 end subroutine f90wrap_basis_type__set__natom
 
 subroutine f90wrap_basis_type__get__energy(this, f90wrap_energy)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -345,7 +345,7 @@ subroutine f90wrap_basis_type__get__energy(this, f90wrap_energy)
 end subroutine f90wrap_basis_type__get__energy
 
 subroutine f90wrap_basis_type__set__energy(this, f90wrap_energy)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -359,7 +359,7 @@ subroutine f90wrap_basis_type__set__energy(this, f90wrap_energy)
 end subroutine f90wrap_basis_type__set__energy
 
 subroutine f90wrap_basis_type__array__lat(this, nd, dtype, dshape, dloc)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     use, intrinsic :: iso_c_binding, only : c_int
     implicit none
     type basis_type_ptr_type
@@ -380,7 +380,7 @@ subroutine f90wrap_basis_type__array__lat(this, nd, dtype, dshape, dloc)
 end subroutine f90wrap_basis_type__array__lat
 
 subroutine f90wrap_basis_type__get__lcart(this, f90wrap_lcart)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -394,7 +394,7 @@ subroutine f90wrap_basis_type__get__lcart(this, f90wrap_lcart)
 end subroutine f90wrap_basis_type__get__lcart
 
 subroutine f90wrap_basis_type__set__lcart(this, f90wrap_lcart)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -408,7 +408,7 @@ subroutine f90wrap_basis_type__set__lcart(this, f90wrap_lcart)
 end subroutine f90wrap_basis_type__set__lcart
 
 subroutine f90wrap_basis_type__array__pbc(this, nd, dtype, dshape, dloc)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     use, intrinsic :: iso_c_binding, only : c_int
     implicit none
     type basis_type_ptr_type
@@ -429,7 +429,7 @@ subroutine f90wrap_basis_type__array__pbc(this, nd, dtype, dshape, dloc)
 end subroutine f90wrap_basis_type__array__pbc
 
 subroutine f90wrap_basis_type__get__sysname(this, f90wrap_sysname)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -443,7 +443,7 @@ subroutine f90wrap_basis_type__get__sysname(this, f90wrap_sysname)
 end subroutine f90wrap_basis_type__get__sysname
 
 subroutine f90wrap_basis_type__set__sysname(this, f90wrap_sysname)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -457,7 +457,7 @@ subroutine f90wrap_basis_type__set__sysname(this, f90wrap_sysname)
 end subroutine f90wrap_basis_type__set__sysname
 
 subroutine f90wrap_rw_geom__basis_type_initialise(this)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     
     type basis_type_ptr_type
@@ -470,7 +470,7 @@ subroutine f90wrap_rw_geom__basis_type_initialise(this)
 end subroutine f90wrap_rw_geom__basis_type_initialise
 
 subroutine f90wrap_rw_geom__basis_type_finalise(this)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     
     type basis_type_ptr_type
@@ -488,7 +488,7 @@ end subroutine f90wrap_rw_geom__basis_type_finalise
 
 subroutine f90wrap_basis_type_xnum_array__array_getitem__items( &
     this, f90wrap_i, itemsitem)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
 
     type basis_type_xnum_array
@@ -517,7 +517,7 @@ subroutine f90wrap_basis_type_xnum_array__array_getitem__items( &
 end subroutine f90wrap_basis_type_xnum_array__array_getitem__items
 
 subroutine f90wrap_basis_type_xnum_array__array_setitem__items(this, f90wrap_i, itemsitem)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
 
     type basis_type_xnum_array
@@ -546,7 +546,7 @@ subroutine f90wrap_basis_type_xnum_array__array_setitem__items(this, f90wrap_i,
 end subroutine f90wrap_basis_type_xnum_array__array_setitem__items
 
 subroutine f90wrap_basis_type_xnum_array__array_len__items(this, f90wrap_n)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
 
     type basis_type_xnum_array
@@ -564,7 +564,7 @@ subroutine f90wrap_basis_type_xnum_array__array_len__items(this, f90wrap_n)
 end subroutine f90wrap_basis_type_xnum_array__array_len__items
 
 subroutine f90wrap_basis_type_xnum_array__array_alloc__items(this, num)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
 
     type basis_type_xnum_array
@@ -584,7 +584,7 @@ subroutine f90wrap_basis_type_xnum_array__array_alloc__items(this, num)
 end subroutine f90wrap_basis_type_xnum_array__array_alloc__items
 
 subroutine f90wrap_basis_type_xnum_array__array_dealloc__items(this)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
 
     type basis_type_xnum_array
@@ -603,7 +603,7 @@ subroutine f90wrap_basis_type_xnum_array__array_dealloc__items(this)
 end subroutine f90wrap_basis_type_xnum_array__array_dealloc__items
 
 subroutine f90wrap_rw_geom__basis_type_xnum_array_initialise(this)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
 
     type basis_type_xnum_array
@@ -620,7 +620,7 @@ subroutine f90wrap_rw_geom__basis_type_xnum_array_initialise(this)
 end subroutine f90wrap_rw_geom__basis_type_xnum_array_initialise
 
 subroutine f90wrap_rw_geom__basis_type_xnum_array_finalise(this)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
 
     type basis_type_xnum_array
@@ -642,7 +642,7 @@ end subroutine f90wrap_rw_geom__basis_type_xnum_array_finalise
 subroutine f90wrap_rw_geom__allocate_species__binding__basis_type( &
        this, num_species, species_symbols, species_count, atoms, n0, &
        n1, n2, n3)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     
     type basis_type_ptr_type
@@ -672,7 +672,7 @@ subroutine f90wrap_rw_geom__allocate_species__binding__basis_type( &
 end subroutine f90wrap_rw_geom__allocate_species__binding__basis_type
 
 subroutine f90wrap_rw_geom__convert__binding__basis_type(this)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     
     type basis_type_ptr_type
@@ -685,7 +685,7 @@ subroutine f90wrap_rw_geom__convert__binding__basis_type(this)
 end subroutine f90wrap_rw_geom__convert__binding__basis_type
 
 subroutine f90wrap_rw_geom__copy__binding__basis_type(this, basis, length)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     
     type basis_type_ptr_type
@@ -702,7 +702,7 @@ subroutine f90wrap_rw_geom__copy__binding__basis_type(this, basis, length)
 end subroutine f90wrap_rw_geom__copy__binding__basis_type
 
 subroutine f90wrap_rw_geom__get_lattice_constants__binding__basis_type(this, ret_output, radians)
-    use rw_geom, only: basis_type
+    use raffle__rw_geom, only: basis_type
     implicit none
     
     type basis_type_ptr_type
@@ -717,7 +717,7 @@ subroutine f90wrap_rw_geom__get_lattice_constants__binding__basis_type(this, ret
 end subroutine f90wrap_rw_geom__get_lattice_constants__binding__basis_type
 
 subroutine f90wrap_rw_geom__geom_read(unit, basis, length, iostat)
-    use rw_geom, only: geom_read, basis_type
+    use raffle__rw_geom, only: geom_read, basis_type
     implicit none
     
     type basis_type_ptr_type
@@ -734,7 +734,7 @@ subroutine f90wrap_rw_geom__geom_read(unit, basis, length, iostat)
 end subroutine f90wrap_rw_geom__geom_read
 
 subroutine f90wrap_rw_geom__geom_write(unit, basis)
-    use rw_geom, only: geom_write, basis_type
+    use raffle__rw_geom, only: geom_write, basis_type
     implicit none
     
     type basis_type_ptr_type
@@ -748,7 +748,7 @@ subroutine f90wrap_rw_geom__geom_write(unit, basis)
 end subroutine f90wrap_rw_geom__geom_write
 
 subroutine f90wrap_rw_geom__get_element_properties(element, charge, mass, radius)
-    use rw_geom, only: get_element_properties
+    use raffle__rw_geom, only: get_element_properties
     implicit none
     
     character(3), intent(in) :: element
@@ -764,36 +764,36 @@ subroutine f90wrap_rw_geom__get_element_properties(element, charge, mass, radius
 end subroutine f90wrap_rw_geom__get_element_properties
 
 subroutine f90wrap_rw_geom__get__igeom_input(f90wrap_igeom_input)
-    use rw_geom, only: rw_geom_igeom_input => igeom_input
+    use raffle__rw_geom, only: raffle__rw_geom_igeom_input => igeom_input
     implicit none
     integer, intent(out) :: f90wrap_igeom_input
     
-    f90wrap_igeom_input = rw_geom_igeom_input
+    f90wrap_igeom_input = raffle__rw_geom_igeom_input
 end subroutine f90wrap_rw_geom__get__igeom_input
 
 subroutine f90wrap_rw_geom__set__igeom_input(f90wrap_igeom_input)
-    use rw_geom, only: rw_geom_igeom_input => igeom_input
+    use raffle__rw_geom, only: raffle__rw_geom_igeom_input => igeom_input
     implicit none
     integer, intent(in) :: f90wrap_igeom_input
     
-    rw_geom_igeom_input = f90wrap_igeom_input
+    raffle__rw_geom_igeom_input = f90wrap_igeom_input
 end subroutine f90wrap_rw_geom__set__igeom_input
 
 subroutine f90wrap_rw_geom__get__igeom_output(f90wrap_igeom_output)
-    use rw_geom, only: rw_geom_igeom_output => igeom_output
+    use raffle__rw_geom, only: raffle__rw_geom_igeom_output => igeom_output
     implicit none
     integer, intent(out) :: f90wrap_igeom_output
     
-    f90wrap_igeom_output = rw_geom_igeom_output
+    f90wrap_igeom_output = raffle__rw_geom_igeom_output
 end subroutine f90wrap_rw_geom__get__igeom_output
 
 subroutine f90wrap_rw_geom__set__igeom_output(f90wrap_igeom_output)
-    use rw_geom, only: rw_geom_igeom_output => igeom_output
+    use raffle__rw_geom, only: raffle__rw_geom_igeom_output => igeom_output
     implicit none
     integer, intent(in) :: f90wrap_igeom_output
     
-    rw_geom_igeom_output = f90wrap_igeom_output
+    raffle__rw_geom_igeom_output = f90wrap_igeom_output
 end subroutine f90wrap_rw_geom__set__igeom_output
 
-! End of module rw_geom defined in file ../src/lib/mod_rw_geom.f90
+! End of module raffle__rw_geom defined in file ../src/lib/mod_rw_geom.f90
 
diff --git a/test/test_atom_adder.f90 b/test/test_atom_adder.f90
index 9b7c4a20..612ebbc9 100644
--- a/test/test_atom_adder.f90
+++ b/test/test_atom_adder.f90
@@ -1,9 +1,9 @@
 program test_atom_adder
-  use error_handling
+  use raffle__error_handling
   use add_atom
   use raffle__distribs_container, only: distribs_container_type
-  use constants, only: real12
-  use rw_geom, only: basis_type
+  use raffle__constants, only: real12
+  use raffle__rw_geom, only: basis_type
   use extended_geom, only: extended_basis_type
   implicit none
 
diff --git a/test/test_distribs_container.f90 b/test/test_distribs_container.f90
index 891c9f89..0939a676 100644
--- a/test/test_distribs_container.f90
+++ b/test/test_distribs_container.f90
@@ -1,9 +1,9 @@
 program test_distribs_container
-  use error_handling, only: test_error_handling
+  use raffle__error_handling, only: test_error_handling
   use raffle__distribs_container, only: &
        distribs_container_type
-  use constants, only: real12, pi
-  use rw_geom, only: basis_type
+  use raffle__constants, only: real12, pi
+  use raffle__rw_geom, only: basis_type
   implicit none
 
   logical :: success = .true.
diff --git a/test/test_edit_geom.f90 b/test/test_edit_geom.f90
index c6547c37..4960cc7a 100644
--- a/test/test_edit_geom.f90
+++ b/test/test_edit_geom.f90
@@ -1,8 +1,8 @@
 program test_edit_geom
   !! Test program for the module edit_geom.
-  use constants, only: real12
-  use rw_geom, only: basis_type
-  use misc_linalg, only: modu
+  use raffle__constants, only: real12
+  use raffle__rw_geom, only: basis_type
+  use raffle__misc_linalg, only: modu
   use edit_geom, only: &
        get_min_dist, &
        get_min_dist_between_point_and_atom, &
diff --git a/test/test_elements.f90 b/test/test_elements.f90
index e326830b..7670fef1 100644
--- a/test/test_elements.f90
+++ b/test/test_elements.f90
@@ -1,7 +1,7 @@
 program test_mod_elements
   use elements
-  use rw_geom, only: get_element_properties
-  use constants, only: real12
+  use raffle__rw_geom, only: get_element_properties
+  use raffle__constants, only: real12
   implicit none
 
   ! Local variables
diff --git a/test/test_evaluator_BTO.f90 b/test/test_evaluator_BTO.f90
index 568b9826..2f89e806 100644
--- a/test/test_evaluator_BTO.f90
+++ b/test/test_evaluator_BTO.f90
@@ -1,8 +1,8 @@
 program test_evaluator_BTO
-  use error_handling
-  use constants, only: real12, pi
-  use misc_linalg, only: modu
-  use rw_geom, only: basis_type, geom_write
+  use raffle__error_handling
+  use raffle__constants, only: real12, pi
+  use raffle__misc_linalg, only: modu
+  use raffle__rw_geom, only: basis_type, geom_write
   use extended_geom, only: extended_basis_type
   use evaluator, only: evaluate_point
   use generator, only: raffle_generator_type
diff --git a/test/test_evaluator_C.f90 b/test/test_evaluator_C.f90
index fe064a5f..124cf0f5 100644
--- a/test/test_evaluator_C.f90
+++ b/test/test_evaluator_C.f90
@@ -1,8 +1,8 @@
 program test_evaluator
-  use error_handling
-  use constants, only: real12, pi
-  use misc_linalg, only: modu
-  use rw_geom, only: basis_type, geom_write
+  use raffle__error_handling
+  use raffle__constants, only: real12, pi
+  use raffle__misc_linalg, only: modu
+  use raffle__rw_geom, only: basis_type, geom_write
   use extended_geom, only: extended_basis_type
   use evaluator, only: evaluate_point
   use generator, only: raffle_generator_type
diff --git a/test/test_extended_geom.f90 b/test/test_extended_geom.f90
index df675e27..1a9f38da 100644
--- a/test/test_extended_geom.f90
+++ b/test/test_extended_geom.f90
@@ -1,7 +1,7 @@
 program test_extended_geom
   !! Test program for the module extended_geom.
-  use error_handling
-  use constants, only: real12
+  use raffle__error_handling
+  use raffle__constants, only: real12
   use extended_geom
   implicit none
 
diff --git a/test/test_generator.f90 b/test/test_generator.f90
index 99348696..8ab8c7b5 100644
--- a/test/test_generator.f90
+++ b/test/test_generator.f90
@@ -1,7 +1,7 @@
 program test_generator
-  use error_handling
-  use constants, only: real12
-  use rw_geom, only: basis_type
+  use raffle__error_handling
+  use raffle__constants, only: real12
+  use raffle__rw_geom, only: basis_type
   use generator, only: raffle_generator_type, stoichiometry_type
   implicit none
 
diff --git a/test/test_misc.f90 b/test/test_misc.f90
index fbcc865e..b11ccbc4 100644
--- a/test/test_misc.f90
+++ b/test/test_misc.f90
@@ -1,7 +1,7 @@
 program test_misc
-  use error_handling
-  use misc_raffle
-  use constants, only: real12
+  use raffle__error_handling
+  use raffle__misc
+  use raffle__constants, only: real12
   implicit none
 
   logical :: success = .true.
diff --git a/test/test_misc_linalg.f90 b/test/test_misc_linalg.f90
index 883dff5d..9a4b10f9 100644
--- a/test/test_misc_linalg.f90
+++ b/test/test_misc_linalg.f90
@@ -1,7 +1,7 @@
 program test_misc_linalg
-  use error_handling
-  use misc_linalg
-  use constants, only: real12, pi
+  use raffle__error_handling
+  use raffle__misc_linalg
+  use raffle__constants, only: real12, pi
   implicit none
 
   logical :: success = .true.
diff --git a/test/test_misc_maths.f90 b/test/test_misc_maths.f90
index a52e6f34..d09a2dd1 100644
--- a/test/test_misc_maths.f90
+++ b/test/test_misc_maths.f90
@@ -1,7 +1,7 @@
 program test_misc_maths
-  use error_handling, only: test_error_handling
-  use misc_maths
-  use constants, only: real12
+  use raffle__error_handling, only: test_error_handling
+  use raffle__misc_maths
+  use raffle__constants, only: real12
   implicit none
 
   logical :: success = .true.
diff --git a/test/test_rw_geom.f90 b/test/test_rw_geom.f90
index 6a566093..f1625818 100644
--- a/test/test_rw_geom.f90
+++ b/test/test_rw_geom.f90
@@ -1,7 +1,7 @@
 program test_rw_geom
   !! Test program for the module rw_geom.
-  use constants, only: pi,real12
-  use rw_geom, only: &
+  use raffle__constants, only: pi,real12
+  use raffle__rw_geom, only: &
        basis_type, &
        geom_read, geom_write, &
        igeom_input, igeom_output, &

From 71971ecc1b73aa13d081c5a49e2b10eea3a4c15b Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 11:55:40 +0100
Subject: [PATCH 13/38] Fix set host

---
 test/test_evaluator_C.f90 | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/test/test_evaluator_C.f90 b/test/test_evaluator_C.f90
index 124cf0f5..1cadac3a 100644
--- a/test/test_evaluator_C.f90
+++ b/test/test_evaluator_C.f90
@@ -163,7 +163,7 @@ program test_evaluator
 
 
   generator%distributions%kBT = 0.2
-  call generator%host%copy(basis_host)
+  call generator%set_host(basis_host)
   call generator%set_grid( grid_spacing = 0.2, grid_offset = [0.0, 0.0, 0.0] )
   generator%distributions%radius_distance_tol = [1.5, 2.5, 3.0, 6.0]
   call generator%distributions%set_width([0.025, pi/200.0, pi/200.0])

From ab8b148a75a46c23ff0bbba735f90a780678077c Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 11:55:46 +0100
Subject: [PATCH 14/38] Fix comments

---
 src/wrapper/f90wrap_raffle.f90 | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/wrapper/f90wrap_raffle.f90 b/src/wrapper/f90wrap_raffle.f90
index 5272bdc0..cd0be447 100644
--- a/src/wrapper/f90wrap_raffle.f90
+++ b/src/wrapper/f90wrap_raffle.f90
@@ -1,4 +1,4 @@
-! Module raffle defined in file /Users/nedtaylor/DCoding/DGit/raffle/src/raffle.f90
+! Module raffle defined in file ../raffle.f90
 
-! End of module raffle defined in file /Users/nedtaylor/DCoding/DGit/raffle/src/raffle.f90
+! End of module raffle defined in file ../raffle.f90
 

From ae97ba29cb17d8d6c32348eb578acdf07c394d1b Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 11:58:32 +0100
Subject: [PATCH 15/38] Change real12 to real32

---
 app/inputs.f90                             |  54 +-
 app/main.f90                               |   4 +-
 app/mod_read_structures.f90                |   8 +-
 app/mod_rw_vasprun.f90                     |  10 +-
 app/mod_vasp_file_handler.f90              |   2 +-
 kind_map                                   |   4 +-
 src/fortran/lib/mod_atom_adder.f90         | 112 +--
 src/fortran/lib/mod_constants.f90          |  12 +-
 src/fortran/lib/mod_distribs.f90           |  96 +--
 src/fortran/lib/mod_distribs_container.f90 | 196 ++---
 src/fortran/lib/mod_distribs_host.f90      |   4 +-
 src/fortran/lib/mod_edit_geom.f90          |  58 +-
 src/fortran/lib/mod_elements.f90           |  22 +-
 src/fortran/lib/mod_evaluator.f90          |  52 +-
 src/fortran/lib/mod_extended_geom.f90      |  80 +--
 src/fortran/lib/mod_generator.f90          |  62 +-
 src/fortran/lib/mod_misc.f90               |  44 +-
 src/fortran/lib/mod_misc_linalg.f90        |  96 +--
 src/fortran/lib/mod_misc_maths.f90         |  16 +-
 src/fortran/lib/mod_ml.f90                 |  62 +-
 src/fortran/lib/mod_rw_geom.f90            | 788 ++++++++++-----------
 src/fortran/raffle.f90                     |   4 +-
 src/raffle/raffle.py                       |  28 +-
 test/test_atom_adder.f90                   |  60 +-
 test/test_distribs_container.f90           | 130 ++--
 test/test_edit_geom.f90                    |   6 +-
 test/test_elements.f90                     |  20 +-
 test/test_evaluator_BTO.f90                |  20 +-
 test/test_evaluator_C.f90                  |  18 +-
 test/test_extended_geom.f90                |  12 +-
 test/test_generator.f90                    |  12 +-
 test/test_misc.f90                         |  46 +-
 test/test_misc_linalg.f90                  | 140 ++--
 test/test_misc_maths.f90                   |  36 +-
 test/test_rw_geom.f90                      |   8 +-
 35 files changed, 1161 insertions(+), 1161 deletions(-)

diff --git a/app/inputs.f90 b/app/inputs.f90
index c930b4e6..78d30151 100644
--- a/app/inputs.f90
+++ b/app/inputs.f90
@@ -2,7 +2,7 @@ module inputs
   !! Module for reading input files and setting global variables.
   use raffle__misc, only: file_check,flagmaker, icount, to_lower
   use generator, only: stoichiometry_type
-  use raffle__constants, only: real12, verbose, pi
+  use raffle__constants, only: real32, verbose, pi
   implicit none
   
 
@@ -32,18 +32,18 @@ module inputs
 
   integer :: vdW, volvar
 
-  real(real12), dimension(3) :: cutoff_min_list, cutoff_max_list
-  real(real12), dimension(3) :: width_list, sigma_list
+  real(real32), dimension(3) :: cutoff_min_list, cutoff_max_list
+  real(real32), dimension(3) :: width_list, sigma_list
 
-  real(real12), dimension(:), allocatable :: element_energies
-  real(real12), dimension(:), allocatable :: pair_radii
+  real(real32), dimension(:), allocatable :: element_energies
+  real(real32), dimension(:), allocatable :: pair_radii
   character(3), dimension(:), allocatable :: element_symbols
   character(3), dimension(:,:), allocatable :: bond_pairs
 
   integer, dimension(3) :: grid = [0, 0, 0]
-  real(real12) :: grid_spacing = 0._real12
-  real(real12), dimension(5) :: method_probab = &
-       [1._real12, 0.1_real12, 0.5_real12, 0.5_real12, 1._real12]
+  real(real32) :: grid_spacing = 0._real32
+  real(real32), dimension(5) :: method_probab = &
+       [1._real32, 0.1_real32, 0.5_real32, 0.5_real32, 1._real32]
 
   character(1024), dimension(:), allocatable :: database_list ! list of directories containing input database
   character(1024) :: database_format !format of input file (POSCAR, XYZ, etc.
@@ -182,9 +182,9 @@ subroutine read_input_file(file_name)
     character(1024) :: stoichiometry, database, buffer, energies, &
          bond_radii
     !! Strings buffers to hold input values (usually derived types).
-    real(real12), dimension(3) :: width, sigma
+    real(real32), dimension(3) :: width, sigma
     !! Width and sigma values for distribution functions.
-    real(real12) :: void, rand, walk, grow, min
+    real(real32) :: void, rand, walk, grow, min
     !! Placement method probabilities.
     character(50), dimension(3) :: cutoff_min, cutoff_max
     !! Cutoff values for distribution functions.
@@ -213,12 +213,12 @@ subroutine read_input_file(file_name)
     output_dir = "iteration1"
     cutoff_min = "-1.0"
     cutoff_max = "-1.0"
-    width = -1._real12
-    sigma = -1._real12
+    width = -1._real32
+    sigma = -1._real32
     database_format = "vasprun.xml"
-    void = 0._real12; rand = 0._real12
-    walk = 0._real12; grow = 0._real12
-    min = 0._real12
+    void = 0._real32; rand = 0._real32
+    walk = 0._real32; grow = 0._real32
+    min = 0._real32
     !---------------------------------------------------------------------------
     ! read namelists from input file
     !---------------------------------------------------------------------------
@@ -263,7 +263,7 @@ subroutine read_input_file(file_name)
     method_probab = [void, rand, walk, grow, min]
     if(all(abs(method_probab).lt.1.E-6))then
        method_probab = &
-            [1._real12, 0.1_real12, 0.5_real12, 0.5_real12, 1._real12]
+            [1._real32, 0.1_real32, 0.5_real32, 0.5_real32, 1._real32]
       end if
 
     if(trim(stoichiometry).ne."")then
@@ -349,13 +349,13 @@ function read_value_from_string(string) result(output)
     ! Arguments
     character(*), intent(in) :: string
     !! Input string.
-    real(real12) :: output
+    real(real32) :: output
     !! Output value.
 
     ! Local variables
     integer :: k, pos
     !! Loop index, position.
-    real(real12) :: variable, power
+    real(real32) :: variable, power
     !! Variable and power values.
     character(:), allocatable :: string_
     !! Copy of input string.
@@ -363,9 +363,9 @@ function read_value_from_string(string) result(output)
     !! Numeric set.
 
     pos = 1
-    output = 1._real12
-    variable = 0._real12
-    power = 1._real12
+    output = 1._real32
+    variable = 0._real32
+    power = 1._real32
     string_ = trim(to_lower(string))
     loop: do
        !! read until first non-numeric character
@@ -382,20 +382,20 @@ function read_value_from_string(string) result(output)
 
        pos = pos + k - 1
        !! identify what the next character is (*, /, pi)
-       !! if *, then change power factor to 1._real12
-       !! if /, then change power factor to -1._real12
-       !! if pi, then change power factor to 1._real12 and variable = pi
+       !! if *, then change power factor to 1._real32
+       !! if /, then change power factor to -1._real32
+       !! if pi, then change power factor to 1._real32 and variable = pi
        !! if blank space, move pos to next non-space character and cycle
        !! if end of string, exit loop
 
        if (string_(pos:pos).eq."*")then
-          power = 1._real12
+          power = 1._real32
           pos = pos + 1
        elseif(string_(pos:pos).eq."/")then
-          power = -1._real12
+          power = -1._real32
           pos = pos + 1
        elseif(string_(pos:pos+1).eq."pi")then
-          power = 1._real12
+          power = 1._real32
           output = output * pi ** power
           pos = pos + 2
        end if
diff --git a/app/main.f90 b/app/main.f90
index 2fc23299..4c9ac8a1 100644
--- a/app/main.f90
+++ b/app/main.f90
@@ -1,6 +1,6 @@
 program raffle_program
   !! Main program for the interface-based random structure search
-  use raffle__constants, only: real12
+  use raffle__constants, only: real32
   use raffle__error_handling, only: stop_program
   use raffle__misc, only: touch
   use inputs
@@ -17,7 +17,7 @@ program raffle_program
   character(:), allocatable :: next_dir
   !! Next directory name
 
-  real(real12), dimension(:), allocatable :: tmp_energies
+  real(real32), dimension(:), allocatable :: tmp_energies
   !! Temporary array for element energies
   character(len=3), dimension(:), allocatable :: tmp_symbols
   !! Temporary array for element symbols
diff --git a/app/mod_read_structures.f90 b/app/mod_read_structures.f90
index 20ca5a46..c859d55e 100644
--- a/app/mod_read_structures.f90
+++ b/app/mod_read_structures.f90
@@ -4,7 +4,7 @@ module read_structures
   !! This module takes a list of directories and reads in the structures from
   !! the contained files. The structures are then converted to a set of
   !! generalised vectors (gvectors, aka distribution functions).
-  use raffle__constants, only: real12
+  use raffle__constants, only: real32
   use raffle__misc, only: grep
   use raffle__misc_linalg, only: modu
   use raffle__rw_geom, only: basis_type, geom_read, geom_write, igeom_input
@@ -51,7 +51,7 @@ function get_evolved_gvectors_from_data(input_dir, &
     !! The format of the input files.
     integer :: num_structures
     !! The number of structures read.
-    real(real12) :: energy
+    real(real32) :: energy
     !! The energy of the structure.
     character(50) :: buffer
     !! A buffer for reading strings.
@@ -71,10 +71,10 @@ function get_evolved_gvectors_from_data(input_dir, &
 #ifdef ENABLE_ATHENA
     type(graph_type), dimension(:), allocatable :: graphs
     !! Graph representations of the structures.
-    real(real12), dimension(:), allocatable :: &
+    real(real32), dimension(:), allocatable :: &
          labels, labels_train, labels_validate
     !! The labels for the structures.
-    real(real12), dimension(:,:), allocatable :: &
+    real(real32), dimension(:,:), allocatable :: &
          dataset, data_train, data_validate
     !! The dataset for the structures.
 #endif
diff --git a/app/mod_rw_vasprun.f90 b/app/mod_rw_vasprun.f90
index 1dc81fdb..1928d002 100644
--- a/app/mod_rw_vasprun.f90
+++ b/app/mod_rw_vasprun.f90
@@ -1,5 +1,5 @@
 module rw_vasprun
-  use raffle__constants, only: real12
+  use raffle__constants, only: real32
   use raffle__rw_geom, only: basis_type
   implicit none
 
@@ -82,14 +82,14 @@ end subroutine find_section
   function get_energy_from_vasprun(unit, found, rewind_file) result(energy)
     implicit none
     integer, intent(in) :: unit
-    real(real12) :: energy
+    real(real32) :: energy
     character(len=100) :: line, buffer
     logical, intent(out) :: found
     logical, intent(in), optional :: rewind_file
 
     integer :: ierror
     logical :: found_ = .false.
-    real(real12), dimension(:), allocatable :: energy_list
+    real(real32), dimension(:), allocatable :: energy_list
     character(len=32), dimension(3) :: section_list
 
 
@@ -166,11 +166,11 @@ subroutine get_structure_from_vasprun(unit, basis, found)
 
     integer :: number
     character(len=3) :: element
-    real(real12) :: mass, valency
+    real(real32) :: mass, valency
     character(len=40) :: pseudo
     integer, dimension(:), allocatable :: number_list
     character(len=3), dimension(:), allocatable :: element_list
-    real(real12), dimension(:), allocatable :: mass_list, valency_list
+    real(real32), dimension(:), allocatable :: mass_list, valency_list
     character(len=40), dimension(:), allocatable :: pseudo_list
     
     
diff --git a/app/mod_vasp_file_handler.f90 b/app/mod_vasp_file_handler.f90
index 0b7bfc0f..39c70b6c 100644
--- a/app/mod_vasp_file_handler.f90
+++ b/app/mod_vasp_file_handler.f90
@@ -1,5 +1,5 @@
 module vasp_file_handler
-  use raffle__constants, only: real12
+  use raffle__constants, only: real32
   use raffle__misc, only: touch, icount
   implicit none
 
diff --git a/kind_map b/kind_map
index e159a9d7..328bae77 100644
--- a/kind_map
+++ b/kind_map
@@ -4,12 +4,12 @@
               '8': 'double',
               'dp': 'double',
               'idp':'double',
-			  'real12': 'float'},
+			  'real32': 'float'},
  'complex' : {'': 'complex_float',
  	          '8' : 'complex_double',
  	          '16': 'complex_long_double',
  	          'dp': 'complex_double',
-			  'real12': 'complex_float'},
+			  'real32': 'complex_float'},
  'integer' : {'' : 'int',
 	          '4': 'int',
 	          '8': 'long_long',
diff --git a/src/fortran/lib/mod_atom_adder.f90 b/src/fortran/lib/mod_atom_adder.f90
index be16aa18..6f71191b 100644
--- a/src/fortran/lib/mod_atom_adder.f90
+++ b/src/fortran/lib/mod_atom_adder.f90
@@ -9,7 +9,7 @@ module add_atom
   !! - growth: place the atom using a random walk, with last placement point
   !!        as the starting point
   !! - min:  place the atom at the gridpoint with the highest suitability
-  use raffle__constants, only: real12, pi
+  use raffle__constants, only: real32, pi
   use raffle__misc_linalg, only: modu, inverse_3x3
   use raffle__rw_geom, only: basis_type
   use extended_geom, only: extended_basis_type
@@ -47,23 +47,23 @@ function add_atom_void(grid, grid_offset, basis, atom_ignore_list, viable) &
     !! Structure to add atom to.
     integer, dimension(3), intent(in) :: grid
     !! Number of gridpoints in each direction.
-    real(real12), dimension(3), intent(in) :: grid_offset
+    real(real32), dimension(3), intent(in) :: grid_offset
     !! Offset for gridpoints.
     integer, dimension(:,:), intent(in) :: atom_ignore_list
     !! List of atoms to ignore (i.e. indices of atoms not yet placed).
     logical, intent(out) :: viable
     !! Boolean to indicate if point is viable.
-    real(real12), dimension(3) :: point
+    real(real32), dimension(3) :: point
     !! Point to add atom to.
     
     ! Local variables
     integer :: i, j, k
     !! Loop indices.
-    real(real12), dimension(3) :: best_location
+    real(real32), dimension(3) :: best_location
     !! Index of best location to place atom.
-    real(real12) :: best_location_bond, smallest_bond
+    real(real32) :: best_location_bond, smallest_bond
     !! Bond lengths.
-    real(real12), dimension(3) :: tmpvector
+    real(real32), dimension(3) :: tmpvector
     !! Temporary vector for gridpoint.
 
    
@@ -72,8 +72,8 @@ function add_atom_void(grid, grid_offset, basis, atom_ignore_list, viable) &
     ! ... largest void space
     !---------------------------------------------------------------------------
     viable = .false.
-    best_location = 0._real12
-    best_location_bond = -huge(1._real12)
+    best_location = 0._real32
+    best_location_bond = -huge(1._real32)
     do i = 0, grid(1) - 1, 1
        do j = 0, grid(2) - 1, 1
           do k = 0, grid(3) - 1, 1
@@ -81,7 +81,7 @@ function add_atom_void(grid, grid_offset, basis, atom_ignore_list, viable) &
                   i + grid_offset(1), &
                   j + grid_offset(2), &
                   k + grid_offset(3) &
-             ] / real(grid,real12)
+             ] / real(grid,real32)
              smallest_bond = modu(get_min_dist(&
                   basis, tmpvector, .false., &
                   ignore_list = atom_ignore_list))
@@ -115,19 +115,19 @@ function add_atom_rand( &
     !! Structure to add atom to.
     integer, dimension(:,:), intent(in) :: atom_ignore_list
     !! List of atoms to ignore (i.e. indices of atoms not yet placed).
-    real(real12), dimension(:), intent(in) :: radius_list
+    real(real32), dimension(:), intent(in) :: radius_list
     !! List of radii for each pair of elements.
     integer, intent(in) :: max_attempts
     !! Limit on number of attempts.
     logical, intent(out) :: viable
     !! Boolean to indicate if point is viable.
-    real(real12), dimension(3) :: point
+    real(real32), dimension(3) :: point
     !! Point to add atom to.
 
     ! Local variables
     integer :: i, j, is, js
     !! Loop indices.
-    real(real12) :: rtmp1
+    real(real32) :: rtmp1
     !! random number.
     logical :: ltmp1
     !! logical variable.
@@ -196,9 +196,9 @@ function add_atom_walk( distribs_container, &
     !! Boolean to indicate if point is viable.
     integer, dimension(:,:), intent(in) :: atom_ignore_list
     !! List of atoms to ignore (i.e. indices of atoms not yet placed).
-    real(real12), dimension(:), intent(in) :: radius_list
+    real(real32), dimension(:), intent(in) :: radius_list
     !! List of radii for each pair of elements.
-    real(real12), dimension(3) :: point
+    real(real32), dimension(3) :: point
     !! Point to add atom to.
 
     ! Local variables
@@ -206,15 +206,15 @@ function add_atom_walk( distribs_container, &
     !! Loop indices.
     integer :: nattempt, nstuck
     !! Number of attempts and number of times stuck at same site
-    real(real12) :: rtmp1
+    real(real32) :: rtmp1
     !! Random number.
-    real(real12), dimension(3) :: rvec1, abc
+    real(real32), dimension(3) :: rvec1, abc
     !! Random vector and lattice constants.
-    real(real12) :: crude_norm
+    real(real32) :: crude_norm
     !! Crude normalisation.
-    real(real12) :: site_value, test_value
+    real(real32) :: site_value, test_value
     !! Viability values.
-    real(real12), dimension(3) :: site_vector, test_vector
+    real(real32), dimension(3) :: site_vector, test_vector
     !! Vectors for gridpoints.
    
 
@@ -247,15 +247,15 @@ function add_atom_walk( distribs_container, &
     !---------------------------------------------------------------------------
     nattempt = 0
     nstuck = 0
-    crude_norm = 0.5_real12
+    crude_norm = 0.5_real32
     walk_loop : do
        call random_number(rtmp1)
        if(nattempt.ge.10) then 
           test_vector = site_vector + &
-               ( rvec1 * 2._real12 - 1._real12 ) * 0.1_real12 / abc
+               ( rvec1 * 2._real32 - 1._real32 ) * 0.1_real32 / abc
        else
           test_vector = site_vector + &
-          ( rvec1 * 2._real12 - 1._real12 ) / abc
+          ( rvec1 * 2._real32 - 1._real32 ) / abc
        end if
        test_vector = test_vector - floor(test_vector)
 
@@ -269,7 +269,7 @@ function add_atom_walk( distribs_container, &
              nattempt = nattempt + 1
              if(crude_norm.lt.site_value) &
                   crude_norm = &
-                       ( crude_norm + site_value/real(nattempt) ) / 2._real12
+                       ( crude_norm + site_value/real(nattempt) ) / 2._real32
 
              ! if we have tried 10 times, and still no luck, then we need to
              ! reduce the tolerance
@@ -316,7 +316,7 @@ function add_atom_growth( distribs_container, &
     ! Arguments
     type(distribs_container_type), intent(in) :: distribs_container
     !! Distribution function (gvector) container.
-    real(real12), dimension(3), intent(in) :: prior_point
+    real(real32), dimension(3), intent(in) :: prior_point
     !! Point to start walk from.
     integer, intent(in) :: prior_species
     !! Species of last atom placed.
@@ -328,9 +328,9 @@ function add_atom_growth( distribs_container, &
     !! Boolean to indicate if point is viable.
     integer, dimension(:,:), intent(in) :: atom_ignore_list
     !! List of atoms to ignore (i.e. indices of atoms not yet placed).
-    real(real12), dimension(:), intent(in) :: radius_list
+    real(real32), dimension(:), intent(in) :: radius_list
     !! List of radii for each pair of elements.
-    real(real12), dimension(3) :: point
+    real(real32), dimension(3) :: point
     !! Point to add atom to.
 
     ! Local variables
@@ -338,17 +338,17 @@ function add_atom_growth( distribs_container, &
     !! Loop indices.
     integer :: nattempt, nstuck
     !! Number of attempts and number of times stuck at same site
-    real(real12) :: rtmp1, min_radius
+    real(real32) :: rtmp1, min_radius
     !! Random number and minimum radius.
-    real(real12), dimension(3) :: rvec1, abc
+    real(real32), dimension(3) :: rvec1, abc
     !! Random vector and lattice constants.
-    real(real12) :: crude_norm
+    real(real32) :: crude_norm
     !! Crude normalisation.
-    real(real12) :: site_value, test_value
+    real(real32) :: site_value, test_value
     !! Viability values.
-    real(real12), dimension(3) :: site_vector, test_vector
+    real(real32), dimension(3) :: site_vector, test_vector
     !! Vectors for gridpoints.
-    real(real12), dimension(3,3) :: inverse_lattice
+    real(real32), dimension(3,3) :: inverse_lattice
    
 
     viable = .false.
@@ -369,10 +369,10 @@ function add_atom_growth( distribs_container, &
          ( &
               basis%nspec - &
               min( prior_species, atom_ignore_list(1,1) &
-         ) / 2._real12 ) * &
+         ) / 2._real32 ) * &
          (  &
               min( prior_species, atom_ignore_list(1,1) ) - &
-              1._real12 &
+              1._real32 &
          ) +  max( prior_species, atom_ignore_list(1,1) ) &
     )
     min_radius = radius_list(idx) * distribs_container%radius_distance_tol(1)
@@ -387,7 +387,7 @@ function add_atom_growth( distribs_container, &
        call random_number(rvec1)
        ! map rvec1(1) to ring between min_radius and min_radius + 1.0
        rvec1(1) = rvec1(1) + min_radius ! r
-       rvec1(2) = rvec1(2) * 2._real12 * pi ! theta
+       rvec1(2) = rvec1(2) * 2._real32 * pi ! theta
        rvec1(3) = rvec1(3) * pi ! phi
        ! convert from spherical to cartesian
        rvec1 = [ &
@@ -415,15 +415,15 @@ function add_atom_growth( distribs_container, &
     !---------------------------------------------------------------------------
     nattempt = 0
     nstuck = 0
-    crude_norm = 0.5_real12
+    crude_norm = 0.5_real32
     walk_loop : do
        call random_number(rtmp1)
        if(nattempt.ge.10) then 
           test_vector = site_vector + &
-               ( rvec1 * 2._real12 - 1._real12 ) * 0.1_real12 / abc
+               ( rvec1 * 2._real32 - 1._real32 ) * 0.1_real32 / abc
        else
           test_vector = site_vector + &
-          ( rvec1 * 2._real12 - 1._real12 ) / abc
+          ( rvec1 * 2._real32 - 1._real32 ) / abc
        end if 
        test_vector = test_vector - floor(test_vector)
 
@@ -437,7 +437,7 @@ function add_atom_growth( distribs_container, &
              nattempt = nattempt + 1
              if(crude_norm.lt.site_value) &
                   crude_norm = &
-                       ( crude_norm + site_value/real(nattempt) ) / 2._real12
+                       ( crude_norm + site_value/real(nattempt) ) / 2._real32
 
              ! if we have tried 10 times, and still no luck, then we need to
              ! reduce the tolerance
@@ -481,9 +481,9 @@ function add_atom_min(points, species, &
     !! Species index to add atom to.
     integer, dimension(:), intent(in) :: species_index_list
     !! List of species indices to add atoms to.
-    real(real12), dimension(:,:), intent(in) :: points
+    real(real32), dimension(:,:), intent(in) :: points
     !! List of gridpoints to consider.
-    real(real12), dimension(3) :: point
+    real(real32), dimension(3) :: point
     !! Point to add atom to.
 
     ! Local variables
@@ -528,15 +528,15 @@ function get_gridpoints_and_viability(distribs_container, grid, basis, &
     !! Structure to add atom to.
     integer, dimension(3), intent(in) :: grid
     !! Number of gridpoints in each direction.
-    real(real12), dimension(:), intent(in) :: radius_list
+    real(real32), dimension(:), intent(in) :: radius_list
     !! List of radii for each pair of elements.
     integer, dimension(:), intent(in) :: species_index_list
     !! List of species indices to add atoms to.
     integer, dimension(:,:), intent(in) :: atom_ignore_list
     !! List of atoms to ignore (i.e. indices of atoms not yet placed).
-    real(real12), dimension(3), intent(in) :: grid_offset
+    real(real32), dimension(3), intent(in) :: grid_offset
     !! Offset for gridpoints.
-    real(real12), dimension(:,:), allocatable :: points
+    real(real32), dimension(:,:), allocatable :: points
     !! List of gridpoints.
 
     ! Local variables
@@ -544,9 +544,9 @@ function get_gridpoints_and_viability(distribs_container, grid, basis, &
     !! Loop indices.
     integer :: num_points
     !! Number of gridpoints.
-    real(real12) :: min_radius
+    real(real32) :: min_radius
     !! Minimum radius.
-    real(real12), dimension(:,:), allocatable :: points_tmp
+    real(real32), dimension(:,:), allocatable :: points_tmp
     !! Temporary list of gridpoints.
 
 
@@ -573,7 +573,7 @@ function get_gridpoints_and_viability(distribs_container, grid, basis, &
                                   j + grid_offset(2), &
                                   k + grid_offset(3) &
                              ] / &
-                                  real(grid,real12), &
+                                  real(grid,real32), &
                              [is,ia] &
                         ) .lt. &
                         min_radius &
@@ -585,11 +585,11 @@ function get_gridpoints_and_viability(distribs_container, grid, basis, &
                        i + grid_offset(1), &
                        j + grid_offset(2), &
                        k + grid_offset(3) &
-                ] / real(grid,real12)
+                ] / real(grid,real32)
           end do grid_loop3
        end do grid_loop2
     end do grid_loop1
-    allocate(points( 3 + basis%nspec, num_points), source = 0._real12)
+    allocate(points( 3 + basis%nspec, num_points), source = 0._real32)
     points(1:3,:) = points_tmp(1:3,1:num_points)
 
     deallocate(points_tmp)
@@ -624,7 +624,7 @@ subroutine update_gridpoints_and_viability(points, distribs_container, basis, &
     implicit none
 
     ! Arguments
-    real(real12), dimension(:,:), allocatable, intent(inout) :: points
+    real(real32), dimension(:,:), allocatable, intent(inout) :: points
     !! List of gridpoints.
     type(distribs_container_type), intent(in) :: distribs_container
     !! Distribution function (gvector) container.
@@ -632,7 +632,7 @@ subroutine update_gridpoints_and_viability(points, distribs_container, basis, &
     !! Structure to add atom to.
     integer, dimension(2), intent(in) :: atom
     !! Index of atom to add.
-    real(real12), dimension(:), intent(in) :: radius_list
+    real(real32), dimension(:), intent(in) :: radius_list
     !! List of radii for each pair of elements.
     integer, dimension(:), intent(in) :: species_index_list
     !! List of species indices to add atoms to.
@@ -644,13 +644,13 @@ subroutine update_gridpoints_and_viability(points, distribs_container, basis, &
     !! Loop indices.
     integer :: num_points
     !! Number of gridpoints.
-    real(real12) :: min_radius
+    real(real32) :: min_radius
     !! Minimum radius.
-    real(real12) :: distance
+    real(real32) :: distance
     !! Distance between atom and gridpoint.
     logical, dimension(size(points,dim=2)) :: viable
     !! Temporary list of gridpoints.
-    real(real12), dimension(:,:), allocatable :: points_tmp
+    real(real32), dimension(:,:), allocatable :: points_tmp
     !! Temporary list of gridpoints.
 
 
@@ -666,11 +666,11 @@ subroutine update_gridpoints_and_viability(points, distribs_container, basis, &
        do i = 1, num_points
           distance = modu( matmul( atom_pos - points(1:3,i), basis%lat ) )
           if( distance .lt. min_radius )then
-             points(4:,i) = 0._real12
+             points(4:,i) = 0._real32
              viable(i) = .false.
              cycle
           elseif( distance .gt. distribs_container%cutoff_max(1) )then
-             points(4:,i) = 0._real12
+             points(4:,i) = 0._real32
              cycle
           end if
           do is = 1, size(species_index_list,1)
diff --git a/src/fortran/lib/mod_constants.f90 b/src/fortran/lib/mod_constants.f90
index f3483f0e..bacb4a35 100644
--- a/src/fortran/lib/mod_constants.f90
+++ b/src/fortran/lib/mod_constants.f90
@@ -4,11 +4,11 @@ module raffle__constants
   !! This module contains global constants that may be used throughout the
   !! library.
   implicit none
-  integer, parameter, public :: real12 = Selected_real_kind(6,37)!(15,307)
-  real(real12), parameter, public :: pi = 4._real12 * atan(1._real12)
-  real(real12), parameter, public :: c = 0.26246582250210965422_real12
-  real(real12), parameter, public :: c_vasp = 0.262465831_real12
-  real(real12), parameter, public :: INF = huge(0._real12)
-  complex(real12), parameter, public :: imag=(0._real12, 1._real12)
+  integer, parameter, public :: real32 = Selected_real_kind(6,37)!(15,307)
+  real(real32), parameter, public :: pi = 4._real32 * atan(1._real32)
+  real(real32), parameter, public :: c = 0.26246582250210965422_real32
+  real(real32), parameter, public :: c_vasp = 0.262465831_real32
+  real(real32), parameter, public :: INF = huge(0._real32)
+  complex(real32), parameter, public :: imag=(0._real32, 1._real32)
   integer, public :: verbose = 0
 end module raffle__constants
diff --git a/src/fortran/lib/mod_distribs.f90 b/src/fortran/lib/mod_distribs.f90
index 773f832e..014e67be 100644
--- a/src/fortran/lib/mod_distribs.f90
+++ b/src/fortran/lib/mod_distribs.f90
@@ -5,7 +5,7 @@ module raffle__distribs
   !! fucntions for individual materials.
   !! The distribution functions are used as fingerprints for atomic structures
   !! to identify similarities and differences between structures.
-  use raffle__constants, only: real12, pi
+  use raffle__constants, only: real32, pi
   use raffle__error_handling, only: stop_program
   use raffle__misc, only: strip_null, sort_str
   use raffle__misc_maths, only: triangular_number
@@ -25,11 +25,11 @@ module raffle__distribs
   
   type :: distribs_base_type
      !! Base type for distribution functions.
-     real(real12), dimension(:,:), allocatable :: df_2body
+     real(real32), dimension(:,:), allocatable :: df_2body
      !! 2-body distribution function.
-     real(real12), dimension(:,:), allocatable :: df_3body
+     real(real32), dimension(:,:), allocatable :: df_3body
      !! 3-body distribution function.
-     real(real12), dimension(:,:), allocatable :: df_4body
+     real(real32), dimension(:,:), allocatable :: df_4body
      !! 4-body distribution function.
   end type distribs_base_type
 
@@ -44,9 +44,9 @@ module raffle__distribs
      !! - number of atoms
      integer :: num_atoms = 0
      !! Number of atoms in the structure.
-     real(real12) :: energy = 0.0_real12
+     real(real32) :: energy = 0.0_real32
      !! Energy of the structure.
-     real(real12) :: energy_above_hull = 0.0_real12
+     real(real32) :: energy_above_hull = 0.0_real32
      !! Energy above the hull of the structure.
      logical :: from_host = .false.
      !! Boolean whether the structure is derived from the host.
@@ -56,7 +56,7 @@ module raffle__distribs
      !! Elements contained within the structure.
      integer, dimension(:), allocatable :: num_pairs, num_per_species
      !! Number of pairs and number of pairs per species.
-     real(real12), dimension(:), allocatable :: weight_pair, weight_per_species
+     real(real32), dimension(:), allocatable :: weight_pair, weight_per_species
      !! Weights for the 2-body and species distribution functions.
    contains
      procedure, pass(this) :: calculate
@@ -79,7 +79,7 @@ subroutine set_bond_radius_to_default(elements)
     ! Local variables
     integer :: idx1, idx2
     !! Index of the elements in the element database.
-    real(real12) :: radius, radius1, radius2
+    real(real32) :: radius, radius1, radius2
     !! Average of covalent radii.
 
 
@@ -105,7 +105,7 @@ subroutine set_bond_radius_to_default(elements)
         idx2 = size(element_database)
      end if
     radius = ( element_database(idx1)%radius + &
-         element_database(idx2)%radius ) / 2._real12
+         element_database(idx2)%radius ) / 2._real32
     if(.not.allocated(element_bond_database)) &
          allocate(element_bond_database(0))
     element_bond_database = [ element_bond_database, &
@@ -138,27 +138,27 @@ subroutine calculate(this, basis, &
     !! Atomic structure.
     integer, dimension(3), intent(in), optional :: nbins
     !! Optional. Number of bins for the distribution functions.
-    real(real12), dimension(3), intent(in), optional :: width, sigma
+    real(real32), dimension(3), intent(in), optional :: width, sigma
     !! Optional. Width and sigma for the distribution functions.
-    real(real12), dimension(3), intent(in), optional :: cutoff_min, cutoff_max
+    real(real32), dimension(3), intent(in), optional :: cutoff_min, cutoff_max
     !! Optional. Cutoff minimum and maximum for the distribution functions.
-    real(real12), dimension(4), intent(in), optional :: radius_distance_tol
+    real(real32), dimension(4), intent(in), optional :: radius_distance_tol
     !! Tolerance for the distance between atoms for 3- and 4-body.
 
     ! Local variables
     integer, dimension(3) :: nbins_
     !! Number of bins for the distribution functions.
-    real(real12), dimension(3) :: sigma_
+    real(real32), dimension(3) :: sigma_
     !! Sigma for the distribution functions.
-    real(real12), dimension(3) :: width_
+    real(real32), dimension(3) :: width_
     !! Width of the bins for the distribution functions.
-    real(real12), dimension(3) :: cutoff_min_
+    real(real32), dimension(3) :: cutoff_min_
     !! Cutoff minimum for the distribution functions.
-    real(real12), dimension(3) :: cutoff_max_
+    real(real32), dimension(3) :: cutoff_max_
     !! Cutoff maximum for the distribution functions.
     type(element_bond_type), dimension(:), allocatable :: bond_info
     !! Bond information for radii.
-    real(real12), dimension(4) :: radius_distance_tol_
+    real(real32), dimension(4) :: radius_distance_tol_
     !! Tolerance for the distance between atoms for 3- and 4-body.
 
 
@@ -168,7 +168,7 @@ subroutine calculate(this, basis, &
     !! Loop index.
     integer :: num_pairs
     !! Number of pairs and angles.
-    real(real12) :: bondlength
+    real(real32) :: bondlength
     !! Temporary real variables.
     logical :: success
     !! Boolean for success.
@@ -176,9 +176,9 @@ subroutine calculate(this, basis, &
     !! Extended basis of the system.
     type(extended_basis_type) :: neighbour_basis
     !! Basis for storing neighbour data.
-    real(real12), dimension(3) :: eta
+    real(real32), dimension(3) :: eta
     !! Parameters for the distribution functions.
-    real(real12), allocatable, dimension(:) :: angle_list, bondlength_list, &
+    real(real32), allocatable, dimension(:) :: angle_list, bondlength_list, &
          distance
     !! Temporary real arrays.
     integer, allocatable, dimension(:,:) :: pair_index
@@ -191,33 +191,33 @@ subroutine calculate(this, basis, &
     if(present(cutoff_min))then
        cutoff_min_ = cutoff_min
     else
-       cutoff_min_ = [0.5_real12, 0._real12, 0._real12]
+       cutoff_min_ = [0.5_real32, 0._real32, 0._real32]
     end if
     if(present(cutoff_max))then
        cutoff_max_ = cutoff_max
     else
-       cutoff_max_ = [6._real12, pi, pi]
+       cutoff_max_ = [6._real32, pi, pi]
     end if
     if(present(width))then
        width_ = width
     else
-       width_ = [0.25_real12, pi/64._real12, pi/64._real12]
+       width_ = [0.25_real32, pi/64._real32, pi/64._real32]
     end if
     if(present(sigma))then
        sigma_ = sigma
     else
-       sigma_ = [0.1_real12, 0.1_real12, 0.1_real12]
+       sigma_ = [0.1_real32, 0.1_real32, 0.1_real32]
     end if
     if(present(nbins))then
        nbins_ = nbins
-       width_ = ( cutoff_max_ - cutoff_min_ )/real( nbins_ - 1, real12 )
+       width_ = ( cutoff_max_ - cutoff_min_ )/real( nbins_ - 1, real32 )
     else
        nbins_ = 1 + nint( (cutoff_max_ - cutoff_min_)/width_ )
     end if
     if(present(radius_distance_tol))then
        radius_distance_tol_ = radius_distance_tol
     else
-       radius_distance_tol_ = [1.5_real12, 2.5_real12, 3._real12, 6._real12]
+       radius_distance_tol_ = [1.5_real32, 2.5_real32, 3._real32, 6._real32]
     end if
        
 
@@ -226,8 +226,8 @@ subroutine calculate(this, basis, &
     ! get the number of pairs of species
     ! (this uses a combination calculator with repetition)
     !---------------------------------------------------------------------------
-    num_pairs = nint(gamma(real(basis%nspec + 2, real12)) / &
-                ( gamma(real(basis%nspec, real12)) * gamma( 3._real12 ) ))
+    num_pairs = nint(gamma(real(basis%nspec + 2, real32)) / &
+                ( gamma(real(basis%nspec, real32)) * gamma( 3._real32 ) ))
     allocate(this%element_symbols(basis%nspec))
     do is = 1, basis%nspec
        this%element_symbols(is) = strip_null(basis%spec(is)%name)
@@ -266,14 +266,14 @@ subroutine calculate(this, basis, &
     !---------------------------------------------------------------------------
     ! calculate the gaussian width and allocate the distribution functions
     !---------------------------------------------------------------------------
-    eta = 1._real12 / ( 2._real12 * sigma_**2._real12 )
+    eta = 1._real32 / ( 2._real32 * sigma_**2._real32 )
     allocate(this%num_pairs(num_pairs), source = 0)
     allocate(this%num_per_species(basis%nspec), source = 0)
-    allocate(this%weight_pair(num_pairs), source = 0._real12)
-    allocate(this%weight_per_species(basis%nspec), source = 0._real12)
-    allocate(this%df_2body(nbins_(1), num_pairs), source = 0._real12)
-    allocate(this%df_3body(nbins_(2), basis%nspec), source = 0._real12)
-    allocate(this%df_4body(nbins_(3), basis%nspec), source = 0._real12)
+    allocate(this%weight_pair(num_pairs), source = 0._real32)
+    allocate(this%weight_per_species(basis%nspec), source = 0._real32)
+    allocate(this%df_2body(nbins_(1), num_pairs), source = 0._real32)
+    allocate(this%df_3body(nbins_(2), basis%nspec), source = 0._real32)
+    allocate(this%df_4body(nbins_(3), basis%nspec), source = 0._real32)
 
 
     !---------------------------------------------------------------------------
@@ -357,7 +357,7 @@ subroutine calculate(this, basis, &
                    !if(js.lt.js.or.(is.eq.js.and.ja.le.ia)) cycle
                    itmp1 = itmp1 + 1
                    bondlength_list(itmp1) = bondlength
-                   distance(itmp1) = 1._real12
+                   distance(itmp1) = 1._real32
                 
                 end associate
              end do atom_loop
@@ -413,7 +413,7 @@ subroutine calculate(this, basis, &
 
                    itmp1 = itmp1 + 1
                    bondlength_list(itmp1) = bondlength
-                   distance(itmp1) = 1._real12
+                   distance(itmp1) = 1._real32
                 
                 end associate
              end do image_loop
@@ -433,7 +433,7 @@ subroutine calculate(this, basis, &
                      )
                 this%weight_pair(pair_index(is, js)) = &
                      this%weight_pair(pair_index(is, js)) + &
-                     4._real12 * sum( &
+                     4._real32 * sum( &
                           ( &
                                bond_info(pair_index(is, js))%radius_covalent / &
                                bondlength_list(:itmp1) ) ** 2 &
@@ -442,7 +442,7 @@ subroutine calculate(this, basis, &
                      this%num_pairs(pair_index(is, js)) + itmp1
                 this%weight_per_species(is) = &
                      this%weight_per_species(is) + &
-                     4._real12 * sum( &
+                     4._real32 * sum( &
                           ( &
                                bond_info(pair_index(is, js))%radius_covalent / &
                                bondlength_list(:itmp1) ) ** 2 &
@@ -539,7 +539,7 @@ subroutine calculate(this, basis, &
     !---------------------------------------------------------------------------
     do b = 1, nbins_(1)
        this%df_2body(b,:) = this%df_2body(b,:) / ( cutoff_min_(1) + &
-            width_(1) * real(b-1, real12) ) ** 2
+            width_(1) * real(b-1, real32) ) ** 2
     end do
 
 
@@ -573,13 +573,13 @@ function get_distrib(value_list, nbins, eta, width, cutoff_min, &
     ! Arguments
     integer, intent(in) :: nbins
     !! Number of bins for the distribution functions.
-    real(real12), intent(in) :: eta, width, cutoff_min
+    real(real32), intent(in) :: eta, width, cutoff_min
     !! Parameters for the distribution functions.
-    real(real12), dimension(:), intent(in) :: value_list
+    real(real32), dimension(:), intent(in) :: value_list
     !! List of angles.
-    real(real12), dimension(:), intent(in) :: scale_list
+    real(real32), dimension(:), intent(in) :: scale_list
     !! List of scaling for each angle (distance**3 or distance**4)
-    real(real12), dimension(nbins) :: output
+    real(real32), dimension(nbins) :: output
     !! Distribution function for the list of values.
 
     ! Local variables
@@ -591,8 +591,8 @@ function get_distrib(value_list, nbins, eta, width, cutoff_min, &
     !! Loop limits for the 3-body distribution function.
 
 
-    max_num_steps = ceiling( sqrt(16._real12/eta) / width )
-    output = 0._real12
+    max_num_steps = ceiling( sqrt(16._real32/eta) / width )
+    output = 0._real32
 
     !---------------------------------------------------------------------------
     ! calculate the distribution function for a list of values
@@ -622,13 +622,13 @@ function get_distrib(value_list, nbins, eta, width, cutoff_min, &
                  b = loop_limits(1,j):loop_limits(2,j):loop_limits(3,j) )
              output(b) = output(b) + &
                   exp( -eta * ( value_list(i) - &
-                                   ( width * real(b-1, real12) + &
-                                     cutoff_min ) ) ** 2._real12 &
+                                   ( width * real(b-1, real32) + &
+                                     cutoff_min ) ) ** 2._real32 &
                   ) / scale_list(i)
           end do
        end do
     end do
-    output = output * sqrt( eta / pi ) / real(size(value_list,1),real12)
+    output = output * sqrt( eta / pi ) / real(size(value_list,1),real32)
 
   end function get_distrib
 !###############################################################################
diff --git a/src/fortran/lib/mod_distribs_container.f90 b/src/fortran/lib/mod_distribs_container.f90
index 1ae56dc2..5df0e39d 100644
--- a/src/fortran/lib/mod_distribs_container.f90
+++ b/src/fortran/lib/mod_distribs_container.f90
@@ -9,7 +9,7 @@ module raffle__distribs_container
   !! from the distribution functions of the individual systems.
   !! The generalised distribution functions are used to evaluate the viability
   !! of a new structure.
-  use raffle__constants, only: real12, pi
+  use raffle__constants, only: real32, pi
   use raffle__error_handling, only: stop_program
   use raffle__misc, only: set, icount, strip_null, sort_str
   use raffle__misc_maths, only: triangular_number, set_difference
@@ -36,7 +36,7 @@ module raffle__distribs_container
      !! Number of evaluated systems.
      integer :: num_evaluated_allocated = 0
      !! Number of evaluated systems still allocated.
-     real(real12) :: kBT = 0.2_real12
+     real(real32) :: kBT = 0.2_real32
      !! Boltzmann constant times temperature.
      logical :: weight_by_hull = .false.
      !! Boolean whether to weight the distribution functions by the energy
@@ -44,41 +44,41 @@ module raffle__distribs_container
      !! reference energies is used.
      integer, dimension(:), allocatable :: host_to_df_species_map
      !! Mapping of host species to distribution function species.
-     real(real12) :: &
-          viability_3body_default = 0.1_real12, &
-          viability_4body_default = 0.1_real12
+     real(real32) :: &
+          viability_3body_default = 0.1_real32, &
+          viability_4body_default = 0.1_real32
      !! Default viability for the 3- and 4-body distribution functions.
      logical, dimension(:), allocatable :: &
           in_dataset_2body, in_dataset_3body, in_dataset_4body
      !! Whether the 2-, 3-, and 4-body distribution functions are in 
      !! the dataset.
-     real(real12), dimension(:), allocatable :: &
+     real(real32), dimension(:), allocatable :: &
           best_energy_pair, &
           best_energy_per_species
      !! Best energy for the 2-body and species distribution functions.
      integer, dimension(3) :: nbins = -1
      !! Number of bins for the 2-, 3-, and 4-body distribution functions.
-     real(real12), dimension(3) :: &
-          sigma = [ 0.1_real12, 0.1_real12, 0.1_real12 ]
+     real(real32), dimension(3) :: &
+          sigma = [ 0.1_real32, 0.1_real32, 0.1_real32 ]
      !! Sigma of the gaussians used in the 2-, 3-, and 4-body 
      !! distribution functions.
-     real(real12), dimension(3) :: &
-          width = [ 0.025_real12, pi/64._real12, pi/64._real12 ]
+     real(real32), dimension(3) :: &
+          width = [ 0.025_real32, pi/64._real32, pi/64._real32 ]
      !! Width of the bins used in the 2-, 3-, and 4-body distribution functions.
-     real(real12), dimension(3) :: &
-          cutoff_min = [ 0.5_real12, 0._real12, 0._real12 ]
+     real(real32), dimension(3) :: &
+          cutoff_min = [ 0.5_real32, 0._real32, 0._real32 ]
      !! Minimum cutoff for the 2-, 3-, and 4-body distribution functions.
-     real(real12), dimension(3) :: &
-          cutoff_max = [ 6._real12, pi, pi ]
+     real(real32), dimension(3) :: &
+          cutoff_max = [ 6._real32, pi, pi ]
      !! Maximum cutoff for the 2-, 3-, and 4-body distribution functions.
-     real(real12), dimension(4) :: &
-          radius_distance_tol = [ 1.5_real12, 2.5_real12, 3._real12, 6._real12 ]
+     real(real32), dimension(4) :: &
+          radius_distance_tol = [ 1.5_real32, 2.5_real32, 3._real32, 6._real32 ]
      !! Tolerance for the distance between atoms for 3- and 4-body.
      !! index 1 = lower bound for 3-body
      !! index 2 = upper bound for 3-body
      !! index 3 = lower bound for 4-body
      !! index 4 = upper bound for 4-body
-     real(real12), dimension(:), allocatable :: &
+     real(real32), dimension(:), allocatable :: &
           norm_2body, norm_3body, norm_4body
      !! Normalisation factors for the 2-, 3-, and 4-body distribution functions.
      type(distribs_base_type) :: total !! name it best instead?
@@ -184,10 +184,10 @@ module function init_distribs_container( &
          integer, dimension(3), intent(in), optional :: nbins
          !! Optional. Number of bins for the 2-, 3-, and 4-body distribution
          !! functions.
-         real(real12), dimension(3), intent(in), optional :: width, sigma
+         real(real32), dimension(3), intent(in), optional :: width, sigma
          !! Optional. Width and sigma of the gaussians used in the 2-, 3-, and 
          !! 4-body.
-         real(real12), dimension(3), intent(in), optional :: &
+         real(real32), dimension(3), intent(in), optional :: &
               cutoff_min, cutoff_max
          !! Optional. Minimum and maximum cutoff for the 2-, 3-, and 4-body.
          type(distribs_container_type) :: distribs_container
@@ -210,10 +210,10 @@ module function init_distribs_container( &
     integer, dimension(3), intent(in), optional :: nbins
     !! Optional. Number of bins for the 2-, 3-, and 4-body distribution 
     !! functions.
-    real(real12), dimension(3), intent(in), optional :: width, sigma
+    real(real32), dimension(3), intent(in), optional :: width, sigma
     !! Optional. Width and sigma of the gaussians used in the 2-, 3-, and 
     !! 4-body.
-    real(real12), dimension(3), intent(in), optional :: cutoff_min, cutoff_max
+    real(real32), dimension(3), intent(in), optional :: cutoff_min, cutoff_max
     !! Optional. Minimum and maximum cutoff for the 2-, 3-, and 4-body.
     type(distribs_container_type) :: distribs_container
     !! Instance of the distribution functions container.
@@ -228,19 +228,19 @@ module function init_distribs_container( &
     end if
 
     if(present(width))then
-       if(all(width.ge.0._real12)) distribs_container%width = width
+       if(all(width.ge.0._real32)) distribs_container%width = width
     end if
 
     if(present(sigma))then
-       if(all(sigma.ge.0._real12)) distribs_container%sigma = sigma
+       if(all(sigma.ge.0._real32)) distribs_container%sigma = sigma
     end if
 
     if(present(cutoff_min))then
-       if(any(cutoff_min.ge.0._real12)) &
+       if(any(cutoff_min.ge.0._real32)) &
             distribs_container%cutoff_min = cutoff_min
     end if
     if(present(cutoff_max))then
-       if(all(cutoff_max.ge.0._real12)) &
+       if(all(cutoff_max.ge.0._real32)) &
             distribs_container%cutoff_max = cutoff_max
     end if
     if( &
@@ -269,7 +269,7 @@ subroutine set_width(this, width)
     ! Arguments
     class(distribs_container_type), intent(inout) :: this
     !! Parent. Instance of distribution functions container.
-    real(real12), dimension(3), intent(in) :: width
+    real(real32), dimension(3), intent(in) :: width
     !! Width of the gaussians used in the 2-, 3-, and 4-body
     !! distribution functions.
 
@@ -288,7 +288,7 @@ subroutine set_sigma(this, sigma)
     ! Arguments
     class(distribs_container_type), intent(inout) :: this
     !! Parent. Instance of distribution functions container.
-    real(real12), dimension(3), intent(in) :: sigma
+    real(real32), dimension(3), intent(in) :: sigma
     !! Sigma of the gaussians used in the 2-, 3-, and 4-body distribution
     !! functions.
 
@@ -306,7 +306,7 @@ subroutine set_cutoff_min(this, cutoff_min)
     ! Arguments
     class(distribs_container_type), intent(inout) :: this
     !! Parent. Instance of distribution functions container.
-    real(real12), dimension(3), intent(in) :: cutoff_min
+    real(real32), dimension(3), intent(in) :: cutoff_min
     !! Minimum cutoff for the 2-, 3-, and 4-body distribution functions.
 
      this%cutoff_min = cutoff_min
@@ -323,7 +323,7 @@ subroutine set_cutoff_max(this, cutoff_max)
     ! Arguments
     class(distribs_container_type), intent(inout) :: this
     !! Parent. Instance of distribution functions container.
-    real(real12), dimension(3), intent(in) :: cutoff_max
+    real(real32), dimension(3), intent(in) :: cutoff_max
     !! Maximum cutoff for the 2-, 3-, and 4-body distribution functions.
    
     this%cutoff_max = cutoff_max
@@ -340,7 +340,7 @@ subroutine set_radius_distance_tol(this, radius_distance_tol)
     ! Arguments
     class(distribs_container_type), intent(inout) :: this
     !! Parent. Instance of distribution functions container.
-    real(real12), dimension(4), intent(in) :: radius_distance_tol
+    real(real32), dimension(4), intent(in) :: radius_distance_tol
     !! Tolerance for the distance between atoms for 3- and 4-body.
 
     this%radius_distance_tol = radius_distance_tol
@@ -360,7 +360,7 @@ subroutine create( &
     !! Parent. Instance of distribution functions container.
     type(basis_type), dimension(:), intent(in) :: basis_list
     !! List of basis structures.
-    real(real12), dimension(:), intent(in), optional :: energy_above_hull_list
+    real(real32), dimension(:), intent(in), optional :: energy_above_hull_list
     !! List of energies above the hull for the structures.
     logical, intent(in), optional :: deallocate_systems
     !! Optional. Boolean whether to deallocate the systems after the 
@@ -452,7 +452,7 @@ subroutine update( &
     !! Parent. Instance of distribution functions container.
     type(basis_type), dimension(:), intent(in) :: basis_list
     !! List of basis structures.
-    real(real12), dimension(:), intent(in), optional :: energy_above_hull_list
+    real(real32), dimension(:), intent(in), optional :: energy_above_hull_list
     !! List of energies above the hull for the structures.
     logical, intent(in), optional :: from_host
     !! Optional. Boolean whether structures are derived from the host.
@@ -686,8 +686,8 @@ subroutine read(this, file)
        read(buffer, *) system%element_symbols
        read(unit, *) system%stoichiometry
        system%num_atoms = sum(system%stoichiometry)
-       num_pairs = nint( gamma(real(num_species + 2, real12)) / &
-                   ( gamma(real(num_species, real12)) * gamma( 3._real12 ) ) )
+       num_pairs = nint( gamma(real(num_species + 2, real32)) / &
+                   ( gamma(real(num_species, real32)) * gamma( 3._real32 ) ) )
        allocate(system%df_2body(this%nbins(1),num_pairs))
        do j = 1, this%nbins(1)
           read(unit, *) system%df_2body(j,:)
@@ -733,9 +733,9 @@ subroutine write_2body(this, file)
     !! Pair indices.
 
 
-    num_pairs = nint( gamma(real(size(this%element_info) + 2, real12)) / &
-                ( gamma(real(size(this%element_info), real12)) * &
-                  gamma( 3._real12 ) ) )
+    num_pairs = nint( gamma(real(size(this%element_info) + 2, real32)) / &
+                ( gamma(real(size(this%element_info), real32)) * &
+                  gamma( 3._real32 ) ) )
     allocate(idx(2,num_pairs))
     i = 0 
     do is = 1, size(this%element_info)
@@ -934,7 +934,7 @@ subroutine set_element_info(this)
     ! Local variables
     integer :: i
     !! Loop index.
-    real(real12) :: radius
+    real(real32) :: radius
     !! Element radii.
     character(len=3), dimension(:), allocatable :: element_list
     !! List of elements in the container.
@@ -980,7 +980,7 @@ subroutine update_element_info(this)
     ! Local variables
     integer :: i
     !! Loop index.
-    real(real12) :: radius
+    real(real32) :: radius
     !! Element radii.
     character(len=3), dimension(:), allocatable :: element_list
     !! List of elements in the container.
@@ -1048,13 +1048,13 @@ subroutine set_element_energy(this, element, energy)
     !! Parent of the procedure. Instance of distribution functions container.
     character(len=3), intent(in) :: element
     !! Element name.
-    real(real12), intent(in) :: energy
+    real(real32), intent(in) :: energy
     !! Energy of the element.
 
     ! Local variables
     integer :: idx, idx_db
     !! Index of the element in the element_info array.
-    real(real12) :: radius
+    real(real32) :: radius
     !! Element radius.
     character(len=3) :: element_
     !! Element name without null characters.
@@ -1104,7 +1104,7 @@ subroutine set_element_energies(this, elements, energies)
     !! Parent of the procedure. Instance of distribution functions container.
     character(len=3), dimension(:), intent(in) :: elements
     !! Element names.
-    real(real12), dimension(:), intent(in) :: energies
+    real(real32), dimension(:), intent(in) :: energies
     !! Energies of the elements.
 
     ! Local variables
@@ -1128,7 +1128,7 @@ subroutine get_element_energies(this, elements, energies)
    !! Parent of the procedure. Instance of distribution functions container.
    character(len=3), dimension(:), allocatable, intent(out) :: elements
    !! Element names.
-   real(real12), dimension(:), allocatable, intent(out) :: energies
+   real(real32), dimension(:), allocatable, intent(out) :: energies
    !! Energies of the elements.
 
    ! Local variables
@@ -1161,7 +1161,7 @@ subroutine get_element_energies_staticmem(this, elements, energies)
     character(len=3), dimension(size(this%element_info,1)), intent(out) :: &
          elements
     !! Element names.
-    real(real12), dimension(size(this%element_info,1)), intent(out) :: energies
+    real(real32), dimension(size(this%element_info,1)), intent(out) :: energies
     !! Energies of the elements.
 
     ! Local variables
@@ -1200,8 +1200,8 @@ subroutine set_bond_info(this)
     ! allocate the bond information array
     !---------------------------------------------------------------------------
     num_elements = size(this%element_info)
-    num_pairs = nint(gamma(real(num_elements + 2, real12)) / &
-         ( gamma(real(num_elements, real12)) * gamma( 3._real12 ) ) )
+    num_pairs = nint(gamma(real(num_elements + 2, real32)) / &
+         ( gamma(real(num_elements, real32)) * gamma( 3._real32 ) ) )
     if(allocated(this%bond_info)) deallocate(this%bond_info)
     allocate(this%bond_info(num_pairs))
 
@@ -1249,7 +1249,7 @@ subroutine set_bond_radius_to_default(elements)
     ! Local variables
     integer :: idx1, idx2
     !! Index of the elements in the element database.
-    real(real12) :: radius, radius1, radius2
+    real(real32) :: radius, radius1, radius2
     !! Average of covalent radii.
 
 
@@ -1275,7 +1275,7 @@ subroutine set_bond_radius_to_default(elements)
         idx2 = size(element_database)
      end if
     radius = ( element_database(idx1)%radius + &
-         element_database(idx2)%radius ) / 2._real12
+         element_database(idx2)%radius ) / 2._real32
     if(.not.allocated(element_bond_database)) &
          allocate(element_bond_database(0))
     element_bond_database = [ element_bond_database, &
@@ -1304,7 +1304,7 @@ subroutine update_bond_info(this)
    ! Local variables
    integer :: i, j, k, is, js
    !! Loop index.
-   real(real12) :: radius, radius1, radius2
+   real(real32) :: radius, radius1, radius2
    !! Average of covalent radii.
    character(len=3), dimension(:), allocatable :: element_list
    !! List of elements in the container.
@@ -1364,7 +1364,7 @@ subroutine update_bond_info(this)
       radius2 = this%element_info(js)%radius
       if(radius2.le.1.E-6) &
            call get_element_properties(pair_list(i,2), radius = radius2)
-      radius = ( radius1 + radius2 ) / 2._real12
+      radius = ( radius1 + radius2 ) / 2._real32
       element_bond_database = [ element_bond_database, &
            element_bond_type(elements=[pair_list(i,:)], radius=radius) ]
       call sort_str(element_bond_database(size(element_bond_database))%element)
@@ -1405,7 +1405,7 @@ subroutine set_bond_radius(this, elements, radius)
     !! Parent of the procedure. Instance of distribution functions container.
     character(len=3), dimension(2), intent(in) :: elements
     !! Element name.
-    real(real12), intent(in) :: radius
+    real(real32), intent(in) :: radius
     !! Bond radius.
 
     ! Local variables
@@ -1470,7 +1470,7 @@ subroutine set_bond_radii(this, elements, radii)
     !! Parent of the procedure. Instance of distribution functions container.
     character(len=3), dimension(:,:), intent(in) :: elements
     !! Element names.
-    real(real12), dimension(:), intent(in) :: radii
+    real(real32), dimension(:), intent(in) :: radii
     !! Bond radii.
 
     ! Local variables
@@ -1496,7 +1496,7 @@ subroutine get_bond_radii(this, elements, radii)
    !! Parent of the procedure. Instance of distribution functions container.
    character(len=3), dimension(:,:), allocatable, intent(out) :: elements
    !! Element pair names.
-   real(real12), dimension(:), allocatable, intent(out) :: radii
+   real(real32), dimension(:), allocatable, intent(out) :: radii
    !! Radii of the bond pairs.
 
    ! Local variables
@@ -1529,7 +1529,7 @@ subroutine get_bond_radii_staticmem(this, elements, radii)
     character(len=3), dimension(size(this%bond_info,1),2), intent(out) :: &
          elements
     !! Element pair names.
-    real(real12), dimension(size(this%bond_info,1)), intent(out) :: radii
+    real(real32), dimension(size(this%bond_info,1)), intent(out) :: radii
     !! Radii of the bond pairs.
  
     ! Local variables
@@ -1558,7 +1558,7 @@ subroutine set_best_energy(this)
     ! Local variables
     integer :: i, j, is, js, idx1, idx2
     !! Loop index.
-    real(real12) :: energy, energy_per_species, energy_pair
+    real(real32) :: energy, energy_per_species, energy_pair
     !! Energy of the system.
     integer, dimension(:,:), allocatable :: idx_list
     !! Index list for pairs of elements.
@@ -1566,26 +1566,26 @@ subroutine set_best_energy(this)
     if(.not.allocated(this%best_energy_pair))then
        allocate( &
             this%best_energy_pair(size(this%bond_info,1)), &
-            source = 0._real12 &
+            source = 0._real32 &
        )
     elseif(size(this%best_energy_pair).ne.size(this%bond_info))then
        deallocate(this%best_energy_pair)
        allocate( &
             this%best_energy_pair(size(this%bond_info,1)), &
-            source = 0._real12 &
+            source = 0._real32 &
        )
     end if
 
     if(.not.allocated(this%best_energy_per_species))then
        allocate( &
             this%best_energy_per_species(size(this%element_info,1)), &
-            source = 0._real12 &
+            source = 0._real32 &
        )
     elseif(size(this%best_energy_per_species).ne.size(this%element_info))then
        deallocate(this%best_energy_per_species)
        allocate( &
             this%best_energy_per_species(size(this%element_info,1)), &
-            source = 0._real12 &
+            source = 0._real32 &
        )
     end if
 
@@ -1619,7 +1619,7 @@ subroutine set_best_energy(this)
                            this%system(i)%element_symbols(is), dim=1 )
           energy_per_species = &
                energy * this%system(i)%weight_per_species(is) / &
-               real( sum( this%system(i)%num_per_species(:) ), real12 )
+               real( sum( this%system(i)%num_per_species(:) ), real32 )
           
           if( energy_per_species .lt. this%best_energy_per_species(idx1) )then
              this%best_energy_per_species(idx1) = energy_per_species
@@ -1628,12 +1628,12 @@ subroutine set_best_energy(this)
              idx2 = findloc( [ this%element_info(:)%name ], &
                              this%system(i)%element_symbols(js), dim=1)
              j = nint( ( size(this%element_info) - &
-                         min( idx1, idx2 ) / 2._real12 ) * &
-                         ( min( idx1, idx2 ) - 1._real12 ) + max( idx1, idx2 ) ) 
+                         min( idx1, idx2 ) / 2._real32 ) * &
+                         ( min( idx1, idx2 ) - 1._real32 ) + max( idx1, idx2 ) ) 
 
              energy_pair = &
                   energy * this%system(i)%weight_pair(idx_list(is,js)) / &
-                  real( sum( this%system(i)%num_per_species(:) ), real12 )
+                  real( sum( this%system(i)%num_per_species(:) ), real32 )
 
              if( energy_pair .lt. this%best_energy_pair(j) )then
                 this%best_energy_pair(j) = energy_pair
@@ -1676,10 +1676,10 @@ pure function get_pair_index(this, species1, species2) result(idx)
     !! nth triangular number: N_n = n(n+1)/2 = ( n^2 + n ) / 2
     !! idx = N_n - N_{n-is+1} + ( js - is + 1)
     !! idx = ( n - is/2 ) * ( is - 1 ) + js
-    !idx = nint( ( size(this%element_info) - min( is, js ) / 2._real12 ) * &
-    !      ( is - 1._real12 ) + js )
-    idx = nint( ( size(this%element_info) - min( is, js ) / 2._real12 ) * &
-          ( min( is, js ) - 1._real12 ) + max( is, js ) )
+    !idx = nint( ( size(this%element_info) - min( is, js ) / 2._real32 ) * &
+    !      ( is - 1._real32 ) + js )
+    idx = nint( ( size(this%element_info) - min( is, js ) / 2._real32 ) * &
+          ( min( is, js ) - 1._real32 ) + max( is, js ) )
 
   end function get_pair_index
 !###############################################################################
@@ -1716,7 +1716,7 @@ pure function get_bin(this, value, dim) result(bin)
     ! Arguments
     class(distribs_container_type), intent(in) :: this
     !! Parent of the procedure. Instance of distribution functions container.
-    real(real12), intent(in) :: value
+    real(real32), intent(in) :: value
     !! Value to get the bin index for.
     integer, intent(in) :: dim
     !! Dimension to get the bin index for.
@@ -1750,14 +1750,14 @@ subroutine initialise_distribs(this)
     !! Number of pairs.
 
 
-    num_pairs = nint( gamma(real(size(this%element_info) + 2, real12)) / &
-         ( gamma(real(size(this%element_info), real12)) * gamma( 3._real12 ) ) )
+    num_pairs = nint( gamma(real(size(this%element_info) + 2, real32)) / &
+         ( gamma(real(size(this%element_info), real32)) * gamma( 3._real32 ) ) )
     allocate(this%total%df_2body(this%nbins(1),num_pairs), &
-         source = 0._real12 )
+         source = 0._real32 )
     allocate(this%total%df_3body(this%nbins(2),size(this%element_info)), &
-         source = 0._real12 )
+         source = 0._real32 )
     allocate(this%total%df_4body(this%nbins(3),size(this%element_info)), &
-         source = 0._real12 )
+         source = 0._real32 )
     allocate(this%in_dataset_2body(num_pairs), source = .false. )
     allocate(this%in_dataset_3body(size(this%element_info)), source = .false. )
     allocate(this%in_dataset_4body(size(this%element_info)), source = .false. )
@@ -1780,22 +1780,22 @@ subroutine set_distribs_to_default(this, body, index)
     !! Index of the pair in the bond_info array.
 
     ! Local variables
-    real(real12) :: eta, weight, height
+    real(real32) :: eta, weight, height
     !! Parameters for the g-vectors.
-    real(real12), dimension(1) :: bonds
+    real(real32), dimension(1) :: bonds
 
 
     if( body .eq. 2 )then
-       weight = exp( -4._real12 )
-       height = 1._real12 / this%nbins(1)
-       eta = 1._real12 / ( 2._real12 * ( this%sigma(1) )**2._real12 )
+       weight = exp( -4._real32 )
+       height = 1._real32 / this%nbins(1)
+       eta = 1._real32 / ( 2._real32 * ( this%sigma(1) )**2._real32 )
        if(size(this%bond_info).eq.0)then
           call set_bond_radius_to_default( [ &
                this%bond_info(index)%element(1), &
                this%bond_info(index)%element(2) ] &
           )
        end if
-       bonds = [ 2._real12 * this%bond_info(index)%radius_covalent ]
+       bonds = [ 2._real32 * this%bond_info(index)%radius_covalent ]
        if(abs(bonds(1)).lt.1.E-6)then
           call stop_program( "Bond radius is zero" )
        end if
@@ -1803,12 +1803,12 @@ subroutine set_distribs_to_default(this, body, index)
                           bonds , &
                           this%nbins(1), eta, this%width(1), &
                           this%cutoff_min(1), &
-                          scale_list = [ 1._real12 ] &
+                          scale_list = [ 1._real32 ] &
        )
     elseif( body .eq. 3 )then
-       this%total%df_3body(:,index) = 1._real12/this%nbins(2)
+       this%total%df_3body(:,index) = 1._real32/this%nbins(2)
     elseif( body .eq. 4 )then
-       this%total%df_4body(:,index) = 1._real12/this%nbins(3)
+       this%total%df_4body(:,index) = 1._real32/this%nbins(3)
     end if
 
   end subroutine set_distribs_to_default
@@ -1833,22 +1833,22 @@ subroutine evolve(this, system)
     !! Index of the element in the element_info array.
     integer :: num_evaluated
     !! Number of systems evaluated this iteration.
-    real(real12) :: weight, energy
+    real(real32) :: weight, energy
     !! Energy and weight variables for a system.
-    real(real12), dimension(:), allocatable :: &
+    real(real32), dimension(:), allocatable :: &
          best_energy_pair_old, &
          best_energy_per_species_old
     !! Old best energies.
     integer, dimension(:,:), allocatable :: idx_list
     !! Index list for the element pairs in a system.
-    real(real12), dimension(:,:), allocatable :: tmp_df
+    real(real32), dimension(:,:), allocatable :: tmp_df
     !! Temporary array for the g-vectors.
     logical, dimension(:), allocatable :: tmp_in_dataset
 
     integer, dimension(:), allocatable :: host_idx_list
 
 
-    weight = 1._real12
+    weight = 1._real32
 
     !---------------------------------------------------------------------------
     ! if present, add the system to the container
@@ -1893,7 +1893,7 @@ subroutine evolve(this, system)
        end do
        if(size(this%total%df_2body,2).ne.size(this%bond_info))then
           allocate(tmp_df(this%nbins(1),size(this%bond_info)), &
-               source = 0._real12 )
+               source = 0._real32 )
           tmp_df(:,1:size(this%total%df_2body,2)) = this%total%df_2body
           deallocate(this%total%df_2body)
           call move_alloc( tmp_df, this%total%df_2body )
@@ -1904,7 +1904,7 @@ subroutine evolve(this, system)
        end if
        if(size(this%total%df_3body,2).ne.size(this%element_info))then
           allocate(tmp_df(this%nbins(2),size(this%element_info)), &
-               source = 0._real12 )
+               source = 0._real32 )
           tmp_df(:,1:size(this%total%df_3body,2)) = this%total%df_3body
           deallocate(this%total%df_3body)
           call move_alloc( tmp_df, this%total%df_3body )
@@ -1915,7 +1915,7 @@ subroutine evolve(this, system)
        end if
        if(size(this%total%df_4body,2).ne.size(this%element_info))then
           allocate(tmp_df(this%nbins(3),size(this%element_info)), &
-               source = 0._real12 )
+               source = 0._real32 )
           tmp_df(:,1:size(this%total%df_4body,2)) = this%total%df_4body
           deallocate(this%total%df_4body)
           call move_alloc( tmp_df, this%total%df_4body )
@@ -1926,7 +1926,7 @@ subroutine evolve(this, system)
        end if
        do j = 1, size(this%total%df_2body,2)
           if(.not.this%in_dataset_2body(j))then
-             this%total%df_2body(:,j) = 0._real12
+             this%total%df_2body(:,j) = 0._real32
           else
              this%total%df_2body(:,j) = &
                   this%total%df_2body(:,j) * this%norm_2body(j)
@@ -1934,13 +1934,13 @@ subroutine evolve(this, system)
        end do
        do is = 1, size(this%element_info)
           if(.not.this%in_dataset_3body(is))then
-             this%total%df_3body(:,is) = 0._real12
+             this%total%df_3body(:,is) = 0._real32
           else
              this%total%df_3body(:,is) = &
                   this%total%df_3body(:,is) * this%norm_3body(is)
           end if
           if(.not.this%in_dataset_4body(is))then
-             this%total%df_4body(:,is) = 0._real12
+             this%total%df_4body(:,is) = 0._real32
           else
              this%total%df_4body(:,is) = &
                   this%total%df_4body(:,is) * this%norm_4body(is)
@@ -2026,7 +2026,7 @@ subroutine evolve(this, system)
                             this%system(i)%weight_per_species(is) / &
                             real( &
                                  sum( this%system(i)%num_per_species(:) ), &
-                                 real12 &
+                                 real32 &
                             ) &
                        ) &
                   ) / this%kBT &
@@ -2050,8 +2050,8 @@ subroutine evolve(this, system)
              idx2 = findloc( [ this%element_info(:)%name ], &
                              this%system(i)%element_symbols(js), dim=1)
              j = nint( ( size(this%element_info) - &
-                         min( idx1, idx2 ) / 2._real12 ) * &
-                         ( min( idx1, idx2 ) - 1._real12 ) + max( idx1, idx2 ) )
+                         min( idx1, idx2 ) / 2._real32 ) * &
+                         ( min( idx1, idx2 ) - 1._real32 ) + max( idx1, idx2 ) )
 
              if(.not.this%weight_by_hull)then
                 weight = exp( &
@@ -2061,7 +2061,7 @@ subroutine evolve(this, system)
                                this%system(i)%weight_pair(idx_list(is,js)) / &
                                real( &
                                     sum( this%system(i)%num_per_species(:) ), &
-                                    real12 &
+                                    real32 &
                                ) &
                           ) &
                      ) / this%kBT &
@@ -2137,9 +2137,9 @@ subroutine evolve(this, system)
    this%num_evaluated = this%num_evaluated + num_evaluated
 
    this%viability_3body_default = sum( this%total%df_3body ) / &
-        real( size( this%total%df_3body ), real12 )
+        real( size( this%total%df_3body ), real32 )
    this%viability_4body_default = sum( this%total%df_4body ) / &
-        real( size( this%total%df_4body ), real12 )
+        real( size( this%total%df_4body ), real32 )
 
   end subroutine evolve
 !###############################################################################
diff --git a/src/fortran/lib/mod_distribs_host.f90 b/src/fortran/lib/mod_distribs_host.f90
index 2f2a3749..fbcde8ff 100644
--- a/src/fortran/lib/mod_distribs_host.f90
+++ b/src/fortran/lib/mod_distribs_host.f90
@@ -5,7 +5,7 @@ module raffle__distribs_host
   !! distribution function. Procedures are also provided to calculate the
   !! interface energy of the host and to set the mapping of host elements to
   !! the element database.
-  use raffle__constants, only: real12
+  use raffle__constants, only: real32
   use raffle__error_handling, only: stop_program
   use raffle__rw_geom, only: basis_type
   use elements, only: element_type
@@ -25,7 +25,7 @@ module raffle__distribs_host
      !! will be used in the grandparent generator type.
      logical :: defined = .false.
      !! Boolean whether the host structure has been set.
-     real(real12) :: interface_energy = 0.0_real12
+     real(real32) :: interface_energy = 0.0_real32
      !! Energy associated with the formation of the interface in the host.
      type(basis_type) :: basis
      !! Host structure.
diff --git a/src/fortran/lib/mod_edit_geom.f90 b/src/fortran/lib/mod_edit_geom.f90
index 30ef9994..ee3abfc6 100644
--- a/src/fortran/lib/mod_edit_geom.f90
+++ b/src/fortran/lib/mod_edit_geom.f90
@@ -3,7 +3,7 @@ module edit_geom
   !!
   !! This module contains procedures that are used to manipulate the geometry
   !! of the system. The geometry type used is defined in the rw_geom module.
-  use raffle__constants, only: pi,real12
+  use raffle__constants, only: pi,real32
   use raffle__rw_geom, only: basis_type
   use raffle__misc_linalg, only: modu, get_angle
   implicit none
@@ -35,19 +35,19 @@ function get_min_dist(basis,loc,lignore_close,axis,labove,lreal,tol, &
     !! If true, ignore atoms that are really close to the point.
     class(basis_type), intent(in) :: basis
     !! The basis of the cell.
-    real(real12), dimension(3), intent(in) :: loc
+    real(real32), dimension(3), intent(in) :: loc
     !! The location of the point (in crystal coordinates).
 
     integer, intent(in), optional :: axis
     !! The axis along which to calculate the distance (if undefined, the
     !! distance is calculated in all directions).
-    real(real12), intent(in), optional :: tol
+    real(real32), intent(in), optional :: tol
     !! The tolerance for the distance.
     logical, intent(in), optional :: labove, lreal
     !! If true, return the real distance, otherwise return the vector.
     integer, dimension(:,:), intent(in), optional :: ignore_list
     !! List of atoms to ignore.
-    real(real12), dimension(3) :: output
+    real(real32), dimension(3) :: output
     !! The minimum distance between the point and the nearest atom.
 
 
@@ -56,20 +56,20 @@ function get_min_dist(basis,loc,lignore_close,axis,labove,lreal,tol, &
     !! Loop counters.
     integer :: axis_ = 0
     !! Axis along which to calculate the distance.
-    real(real12) :: dtmp1
+    real(real32) :: dtmp1
     !! Temporary variables.
-    real(real12) :: min_bond
+    real(real32) :: min_bond
     !! Minimum bond length.
-    real(real12) :: tol_
+    real(real32) :: tol_
     !! Tolerance for the distance.
     logical :: labove_, lreal_
     !! Booleans for above and real distance arguments
-    real(real12), dimension(3) :: vdtmp1, vdtmp2
+    real(real32), dimension(3) :: vdtmp1, vdtmp2
     !! Vectors for distance calculations.
 
 
     ! CORRECT tol TO ACCOUNT FOR LATTICE SIZE
-    tol_ = 1.E-5_real12
+    tol_ = 1.E-5_real32
     labove_ = .false.
     lreal_ = .true.
     if(present(tol)) tol_ = tol
@@ -80,8 +80,8 @@ function get_min_dist(basis,loc,lignore_close,axis,labove,lreal,tol, &
 
     if(present(axis)) axis_=axis
 
-    min_bond=huge(0._real12)
-    output = 0._real12
+    min_bond=huge(0._real32)
+    output = 0._real32
     do js = 1, basis%nspec
        atmloop: do ja=1,basis%spec(js)%num
           if(present(ignore_list))then
@@ -94,12 +94,12 @@ function get_min_dist(basis,loc,lignore_close,axis,labove,lreal,tol, &
           if(axis_.gt.0)then
              if(abs(vdtmp1(axis_)).lt.tol_) cycle atmloop
              if(labove_)then
-                vdtmp1(axis_) = 1._real12 + vdtmp1(axis_)
+                vdtmp1(axis_) = 1._real32 + vdtmp1(axis_)
              else
-                vdtmp1(axis_) = vdtmp1(axis_) - 1._real12
+                vdtmp1(axis_) = vdtmp1(axis_) - 1._real32
              end if
           else
-             vdtmp1 = vdtmp1 - ceiling(vdtmp1 - 0.5_real12)
+             vdtmp1 = vdtmp1 - ceiling(vdtmp1 - 0.5_real32)
           end if
           vdtmp2 = matmul(vdtmp1,basis%lat)
           dtmp1 = modu(vdtmp2)
@@ -132,17 +132,17 @@ pure function get_min_dist_between_point_and_atom(basis,loc,atom) &
     !! The basis of the cell.
     integer, dimension(2), intent(in) :: atom
     !! The index of the atom in the cell (species, atom).
-    real(real12), dimension(3), intent(in) :: loc
+    real(real32), dimension(3), intent(in) :: loc
     !! The location of the point (in crystal coordinates).
-    real(real12) :: dist
+    real(real32) :: dist
     !! The minimum distance between the point and the atom.
 
     ! Local variables
-    real(real12), dimension(3) :: vec
+    real(real32), dimension(3) :: vec
     !! Vector between the point and the atom.
 
     vec = loc - basis%spec(atom(1))%atom(atom(2),:3)
-    vec = vec - ceiling(vec - 0.5_real12)
+    vec = vec - ceiling(vec - 0.5_real32)
     vec = matmul(vec,basis%lat)
     dist = modu(vec)
 
@@ -164,23 +164,23 @@ pure function get_min_dist_between_point_and_species( &
     !! The basis of the cell.
     integer, intent(in) :: species
     !! The index of the species in the cell.
-    real(real12), dimension(3), intent(in) :: loc
+    real(real32), dimension(3), intent(in) :: loc
     !! The location of the point (in crystal coordinates).
     integer, dimension(:,:), intent(in), optional :: ignore_list
     !! List of atoms to ignore.
-    real(real12) :: dist
+    real(real32) :: dist
     !! The minimum distance between the point and the species.
 
     ! Local variables
     integer :: ia, i
     !! Loop indices.
-    real(real12) :: rtmp1
+    real(real32) :: rtmp1
     !! Temporary variable.
-    real(real12), dimension(3) :: vec
+    real(real32), dimension(3) :: vec
     !! Vector between the point and the atom.
 
 
-    dist = huge(0._real12)
+    dist = huge(0._real32)
     atom_loop: do ia = 1,basis%spec(species)%num
        if(present(ignore_list))then
           do i = 1, size(ignore_list,1), 1
@@ -188,7 +188,7 @@ pure function get_min_dist_between_point_and_species( &
           end do
        end if
        vec = loc - basis%spec(species)%atom(ia,:3)
-       vec = vec - ceiling(vec - 0.5_real12)
+       vec = vec - ceiling(vec - 0.5_real32)
        vec = matmul(vec, basis%lat)
        rtmp1 = modu(vec)
        if( rtmp1 .lt. dist ) dist = rtmp1
@@ -210,13 +210,13 @@ pure function get_dist_between_point_and_atom(basis,loc,atom) result(dist)
     !! The basis of the cell.
     integer, dimension(2), intent(in) :: atom
     !! The index of the atom in the cell (species, atom).
-    real(real12), dimension(3), intent(in) :: loc
+    real(real32), dimension(3), intent(in) :: loc
     !! The location of the point (in crystal coordinates).
-    real(real12) :: dist
+    real(real32) :: dist
     !! The minimum distance between the point and the atom.
 
     ! Local variables
-    real(real12), dimension(3) :: vec
+    real(real32), dimension(3) :: vec
     !! Vector between the point and the atom.
 
     vec = loc - basis%spec(atom(1))%atom(atom(2),:3)
@@ -312,14 +312,14 @@ function basis_merge(basis1,basis2,length,map1,map2) result(output)
     !---------------------------------------------------------------------------
     do i=1,basis1%nspec
        allocate(output%spec(i)%atom(output%spec(i)%num,dim))
-       output%spec(i)%atom(:,:)=0._real12
+       output%spec(i)%atom(:,:)=0._real32
        output%spec(i)%atom(1:basis1%spec(i)%num,:3)=basis1%spec(i)%atom(:,:3)
        if(lmap) new_map(i,:basis1%spec(i)%num,:)=map1(i,:basis1%spec(i)%num,:)
     end do
     do i=1,basis2%nspec
        if(match(i).gt.basis1%nspec)then
           allocate(output%spec(match(i))%atom(output%spec(match(i))%num,dim))
-          output%spec(match(i))%atom(:,:)=0._real12
+          output%spec(match(i))%atom(:,:)=0._real32
           output%spec(match(i))%atom(:,:3)=basis2%spec(i)%atom(:,:3)
           if(lmap) new_map(match(i),:basis2%spec(i)%num,:) = &
                map2(i,:basis2%spec(i)%num,:)
diff --git a/src/fortran/lib/mod_elements.f90 b/src/fortran/lib/mod_elements.f90
index 2ccd3b4b..bda0c749 100644
--- a/src/fortran/lib/mod_elements.f90
+++ b/src/fortran/lib/mod_elements.f90
@@ -6,7 +6,7 @@ module elements
   !! of the elements and bonds in the system, respectively.
   !! The element and bond types are used by other modules to store the
   !! properties relevant to an individual system.
-  use raffle__constants, only: real12
+  use raffle__constants, only: real32
   implicit none
 
   private
@@ -17,10 +17,10 @@ module elements
 
   type :: element_type
      character(len=3) :: name
-     real(real12) :: mass = 0._real12
-     real(real12) :: charge = 0._real12
-     real(real12) :: radius = 0._real12
-     real(real12) :: energy = 0._real12
+     real(real32) :: mass = 0._real32
+     real(real32) :: charge = 0._real32
+     real(real32) :: radius = 0._real32
+     real(real32) :: energy = 0._real32
    contains
      procedure, pass(this) :: set => set_element
   end type element_type
@@ -28,8 +28,8 @@ module elements
 
 
   type :: element_bond_type
-     real(real12) :: radius_covalent
-    !  real(real12) :: radius_vdw
+     real(real32) :: radius_covalent
+    !  real(real32) :: radius_vdw
     !  integer, dimension(2) :: coordination
      character(3), dimension(2) :: element
     contains
@@ -43,7 +43,7 @@ module elements
     module function init_element_type( &
          name, mass, charge, energy) result(element)
       character(len=3), intent(in) :: name
-      real(real12), intent(in), optional :: mass, charge, energy
+      real(real32), intent(in), optional :: mass, charge, energy
       type(element_type) :: element
     end function init_element_type
   end interface element_type
@@ -54,7 +54,7 @@ end function init_element_type
     module function init_element_bond_type( &
          elements, radius) result(bond)
       character(len=3), dimension(2), intent(in) :: elements
-      real(real12), intent(in), optional :: radius
+      real(real32), intent(in), optional :: radius
       type(element_bond_type) :: bond
     end function init_element_bond_type
   end interface element_bond_type
@@ -70,7 +70,7 @@ module function init_element_type(name, mass, charge, energy) result(element)
     ! Arguments
     character(len=3), intent(in) :: name
     !! Element name.
-    real(real12), intent(in), optional :: mass, charge, energy
+    real(real32), intent(in), optional :: mass, charge, energy
     !! Element mass, charge, and energy.
 
     type(element_type) :: element
@@ -93,7 +93,7 @@ module function init_element_bond_type(elements, radius) result(bond)
     ! Arguments
     character(len=3), dimension(2), intent(in) :: elements
     !! Element names.
-    real(real12), intent(in), optional :: radius
+    real(real32), intent(in), optional :: radius
     !! Element radius.
 
     type(element_bond_type) :: bond
diff --git a/src/fortran/lib/mod_evaluator.f90 b/src/fortran/lib/mod_evaluator.f90
index 3dbc1e3e..e1a8c8b5 100644
--- a/src/fortran/lib/mod_evaluator.f90
+++ b/src/fortran/lib/mod_evaluator.f90
@@ -5,7 +5,7 @@ module evaluator
   !! the system with each point in the map representing the suitability of
   !! that point for a new atom. The map is built by checking the bond lengths,
   !! bond angles and dihedral angles between the test point and all atoms.
-  use raffle__constants, only: real12
+  use raffle__constants, only: real32
   use raffle__misc_linalg, only: modu, get_distance, get_angle, get_dihedral_angle, &
        get_improper_dihedral_angle
   use raffle__rw_geom, only: basis_type
@@ -40,13 +40,13 @@ function evaluate_point( distribs_container, &
     !! Distribution function (gvector) container.
     type(extended_basis_type), intent(in) :: basis
     !! Basis of the system.
-    real(real12), dimension(3), intent(in) :: position
+    real(real32), dimension(3), intent(in) :: position
     !! Position of the test point.
     integer, dimension(:,:), intent(in) :: atom_ignore_list
     !! List of atoms to ignore (i.e. indices of atoms not yet placed).
-    real(real12), dimension(:), intent(in) :: radius_list
+    real(real32), dimension(:), intent(in) :: radius_list
     !! List of radii for each pair of elements.
-    real(real12) :: output
+    real(real32) :: output
     !! Suitability of the test point.
     
     ! Local variables
@@ -54,11 +54,11 @@ function evaluate_point( distribs_container, &
     !! Loop counters.
     integer :: num_2body, num_3body, num_4body
     !! Number of 2-, 3- and 4-body interactions.
-    real(real12) :: viability_2body
+    real(real32) :: viability_2body
     !! Viability of the test point for 2-body interactions.
-    real(real12) :: viability_3body, viability_4body
+    real(real32) :: viability_3body, viability_4body
     !! Viability of the test point for 3- and 4-body interactions.
-    real(real12) :: bondlength
+    real(real32) :: bondlength
     integer, dimension(:,:), allocatable :: pair_index
     !! Index of element pairs.
     type(extended_basis_type) :: neighbour_basis
@@ -66,8 +66,8 @@ function evaluate_point( distribs_container, &
  
     
     ! Initialisation
-    output = 0._real12
-    viability_2body = 0._real12
+    output = 0._real32
+    viability_2body = 0._real32
 
 
     !---------------------------------------------------------------------------
@@ -232,9 +232,9 @@ function evaluate_point( distribs_container, &
        ! This does not matter as, if there are no 2-body bonds, the point is
        ! not meant to be included in the viability set.
        ! The evaluator cannot comment on the viability of the point.
-       viability_2body = 0.5_real12
+       viability_2body = 0.5_real32
     else
-       viability_2body = viability_2body / real( num_2body, real12 )
+       viability_2body = viability_2body / real( num_2body, real32 )
     end if
 
 
@@ -246,8 +246,8 @@ function evaluate_point( distribs_container, &
     ! and neighbour_basis%image_spec for the third atom
     num_3body = 0
     num_4body = 0
-    viability_3body = 1._real12
-    viability_4body = 1._real12
+    viability_3body = 1._real32
+    viability_4body = 1._real32
     do is = 1, neighbour_basis%nspec
        do ia = 1, neighbour_basis%spec(is)%num
           !---------------------------------------------------------------------
@@ -296,14 +296,14 @@ function evaluate_point( distribs_container, &
        viability_3body = distribs_container%viability_3body_default
     else
        viability_3body = viability_3body ** ( &
-            1._real12 / real(num_3body,real12) &
+            1._real32 / real(num_3body,real32) &
        )
     end if
     if(num_4body.eq.0)then
        viability_4body = distribs_container%viability_4body_default
     else
        viability_4body = viability_4body ** ( &
-            1._real12 / real(num_4body,real12) &
+            1._real32 / real(num_4body,real32) &
        )
     end if
 
@@ -327,11 +327,11 @@ function evaluate_2body_contributions( distribs_container, &
     ! Arguments
     type(distribs_container_type), intent(in) :: distribs_container
     !! Distribution function (gvector) container.
-    real(real12), intent(in) :: bondlength
+    real(real32), intent(in) :: bondlength
     !! Bond length.
     integer, intent(in) :: pair_index
     !! Index of the element pair.
-    real(real12) :: output
+    real(real32) :: output
     !! Contribution to the viability.
 
 
@@ -354,7 +354,7 @@ function evaluate_3body_contributions( distribs_container, &
     ! Arguments
     type(distribs_container_type), intent(in) :: distribs_container
     !! Distribution function (gvector) container.
-    real(real12), dimension(3), intent(in) :: position_1, position_2
+    real(real32), dimension(3), intent(in) :: position_1, position_2
     !! Positions of the atoms.
     type(extended_basis_type), intent(in) :: basis
     !! Basis of the system.
@@ -364,7 +364,7 @@ function evaluate_3body_contributions( distribs_container, &
     !! Index of the 1st-atom query element.
     integer, intent(inout) :: num_3body
     !! Number of 3-body interactions.
-    real(real12) :: output
+    real(real32) :: output
     !! Contribution to the viability.
 
     ! Local variables
@@ -376,7 +376,7 @@ function evaluate_3body_contributions( distribs_container, &
     !! Number of 3-body interactions local to the current atom pair.
 
 
-    output = 1._real12
+    output = 1._real32
     num_3body_local = sum(basis%spec(current_idx(1):)%num) - current_idx(2)
     species_loop: do js = current_idx(1), basis%nspec, 1
        atom_loop: do ja = 1, basis%spec(js)%num
@@ -392,12 +392,12 @@ function evaluate_3body_contributions( distribs_container, &
                   distribs_container%total%df_3body( &
                        bin, &
                        distribs_container%host_system%element_map(species) &
-                  ) ** ( 1._real12 / real( num_3body_local, real12 ) )
+                  ) ** ( 1._real32 / real( num_3body_local, real32 ) )
           end associate
        end do atom_loop
     end do species_loop
     if(num_3body_local.eq.0)then
-       output = 1._real12
+       output = 1._real32
        num_3body = num_3body - 1
     end if
 
@@ -414,13 +414,13 @@ function evaluate_4body_contributions( distribs_container, &
     ! Arguments
     type(distribs_container_type), intent(in) :: distribs_container
     !! Distribution function (gvector) container.
-    real(real12), dimension(3), intent(in) :: position_1, position_2, position_3
+    real(real32), dimension(3), intent(in) :: position_1, position_2, position_3
     !! Positions of the atoms.
     type(extended_basis_type), intent(in) :: basis
     !! Basis of the system.
     integer, intent(in) :: species
     !! Index of the query element.
-    real(real12) :: output
+    real(real32) :: output
     !! Contribution to the viability.
 
     ! Local variables
@@ -432,7 +432,7 @@ function evaluate_4body_contributions( distribs_container, &
     !! Number of 4-body interactions local to the current atom triplet.
 
 
-    output = 1._real12
+    output = 1._real32
     num_4body_local = sum(basis%image_spec(:)%num)
     if(num_4body_local.eq.0) return
     species_loop: do ks = 1, basis%nspec, 1
@@ -451,7 +451,7 @@ function evaluate_4body_contributions( distribs_container, &
                   distribs_container%total%df_4body( &
                        bin, &
                        distribs_container%host_system%element_map(species) &
-                  ) ** ( 1._real12 / real( num_4body_local, real12 ) )
+                  ) ** ( 1._real32 / real( num_4body_local, real32 ) )
           end associate
        end do atom_loop
     end do species_loop
diff --git a/src/fortran/lib/mod_extended_geom.f90 b/src/fortran/lib/mod_extended_geom.f90
index ff028f75..9c954c42 100644
--- a/src/fortran/lib/mod_extended_geom.f90
+++ b/src/fortran/lib/mod_extended_geom.f90
@@ -4,7 +4,7 @@ module extended_geom
   !! This module is designed to extend the basis set to include images of atoms
   !! within a specified distance of the unit cell. This is useful for
   !! calculating interactions between atoms that are not within the unit cell.
-  use raffle__constants, only: real12, pi
+  use raffle__constants, only: real32, pi
   use raffle__misc_linalg, only: modu, cross, inverse_3x3
   use raffle__rw_geom, only: basis_type, species_type
   implicit none
@@ -17,7 +17,7 @@ module extended_geom
 
   type, extends(basis_type) :: extended_basis_type
      !! Extended basis set type
-     real(real12) :: max_extension
+     real(real32) :: max_extension
      !! Maximum distance to extend the basis set
      integer :: num_images
      !! Number of images in the extended basis set
@@ -40,7 +40,7 @@ subroutine create_images(this, max_bondlength, atom_ignore_list)
     ! Arguments
     class(extended_basis_type), intent(inout) :: this
     !! Parent of the procedure. Instance of the extended basis.
-    real(real12), intent(in) :: max_bondlength
+    real(real32), intent(in) :: max_bondlength
     !! Maximum distance to extend the basis set.
     integer, dimension(:,:), intent(in), optional :: atom_ignore_list
     !! List of atoms to ignore when creating images.
@@ -50,7 +50,7 @@ subroutine create_images(this, max_bondlength, atom_ignore_list)
     !! Loop indices.
     integer :: amax, bmax, cmax
     !! Maximum number of lattice vectors to consider.
-    real(real12), dimension(3) :: vtmp1
+    real(real32), dimension(3) :: vtmp1
     !! Temporary vector for storing atom positions.
     type(species_type), dimension(this%nspec) :: image_species
     !! Temporary store for the images.
@@ -94,12 +94,12 @@ subroutine create_images(this, max_bondlength, atom_ignore_list)
              if(all(atom_ignore_list_(i,:).eq.[is,ia])) cycle atom_loop
           end do
           do i=-amax,amax+1,1
-             vtmp1(1) = this%spec(is)%atom(ia,1) + real(i, real12)
+             vtmp1(1) = this%spec(is)%atom(ia,1) + real(i, real32)
              do j=-bmax,bmax+1,1
-                vtmp1(2) = this%spec(is)%atom(ia,2) + real(j, real12)
+                vtmp1(2) = this%spec(is)%atom(ia,2) + real(j, real32)
                 do k=-cmax,cmax+1,1
                    if( i .eq. 0 .and. j .eq. 0 .and. k .eq. 0 ) cycle
-                   vtmp1(3) = this%spec(is)%atom(ia,3) + real(k, real12)
+                   vtmp1(3) = this%spec(is)%atom(ia,3) + real(k, real32)
                    if( get_distance_from_unit_cell(vtmp1, this%lat) .le. &
                         max_bondlength ) then
                       ! add the image to the list
@@ -143,7 +143,7 @@ subroutine update_images(this, max_bondlength, is, ia)
     ! Arguments
     class(extended_basis_type), intent(inout) :: this
     !! Parent of the procedure. Instance of the extended basis.
-    real(real12), intent(in) :: max_bondlength
+    real(real32), intent(in) :: max_bondlength
     !! Maximum distance to extend the basis set.
     integer, intent(in) :: is, ia
     !! Species and atom index to update.
@@ -156,7 +156,7 @@ subroutine update_images(this, max_bondlength, is, ia)
     !! Maximum number of lattice vectors to consider.
     type(species_type) :: image_species
     !! Temporary store for the images.
-    real(real12), dimension(3) :: vtmp1
+    real(real32), dimension(3) :: vtmp1
     !! Temporary vector for storing atom positions.
 
 
@@ -186,12 +186,12 @@ subroutine update_images(this, max_bondlength, is, ia)
 
 
     do i=-amax,amax+1,1
-       vtmp1(1) = this%spec(is)%atom(ia,1) + real(i, real12)
+       vtmp1(1) = this%spec(is)%atom(ia,1) + real(i, real32)
        do j=-bmax,bmax+1,1
-          vtmp1(2) = this%spec(is)%atom(ia,2) + real(j, real12)
+          vtmp1(2) = this%spec(is)%atom(ia,2) + real(j, real32)
           do k=-cmax,cmax+1,1
              if( i .eq. 0 .and. j .eq. 0 .and. k .eq. 0 ) cycle
-             vtmp1(3) = this%spec(is)%atom(ia,3) + real(k, real12)
+             vtmp1(3) = this%spec(is)%atom(ia,3) + real(k, real32)
              if( get_distance_from_unit_cell(vtmp1, this%lat) .le. &
                   max_bondlength ) then
                 ! add the image to the list
@@ -227,33 +227,33 @@ function get_distance_from_unit_cell( &
     implicit none
 
     ! Arguments
-    real(real12), intent(in) :: point(3)
+    real(real32), intent(in) :: point(3)
     !! Query point.
-    real(real12), intent(in) :: lattice(3,3)
+    real(real32), intent(in) :: lattice(3,3)
     !! Lattice vectors.
-    real(real12), intent(out), optional :: closest_point(3)
+    real(real32), intent(out), optional :: closest_point(3)
     !! Closest point on the unit cell surface.
     logical, optional, intent(in) :: is_cartesian
     !! Boolean whether the point is in cartesian coordinates.
-    real(real12) :: distance
+    real(real32) :: distance
     !! Distance of the point from the unit cell.
 
     ! Local variables
     integer :: i, j, k
     !! Loop indices.
-    real(real12), dimension(3) :: point_
+    real(real32), dimension(3) :: point_
     !! Point in cartesian coordinates.
-    real(real12), dimension(3,3) :: inverse_lattice
+    real(real32), dimension(3,3) :: inverse_lattice
     !! Inverse of the lattice vectors.
-    real(real12), dimension(3) :: normal
+    real(real32), dimension(3) :: normal
     !! Normal vector to the plane.
-    real(real12), dimension(3) :: plane_point
+    real(real32), dimension(3) :: plane_point
     !! Point on the plane.
-    real(real12), dimension(3) :: projection, closest_point_
+    real(real32), dimension(3) :: projection, closest_point_
     !! Projection of the point onto the plane.
-    real(real12), dimension(3) :: inverse_projection
+    real(real32), dimension(3) :: inverse_projection
     !! Inverse projection of the point onto the plane.
-    real(real12) :: min_distance
+    real(real32) :: min_distance
     !! Minimum distance to the unit cell.
     logical :: is_outside
     !! Boolean whether the point is outside the unit cell.
@@ -279,7 +279,7 @@ function get_distance_from_unit_cell( &
         point_ = matmul(point, lattice)
     end if
 
-    min_distance = huge(1._real12)
+    min_distance = huge(1._real32)
 
     ! get projection of point onto each face of the lattice
     ! get the length of the projection vector
@@ -289,9 +289,9 @@ function get_distance_from_unit_cell( &
     ! distances
     face_loop: do i = 1, 3
        index_list = cshift(index_list, 1)
-       plane_point = 0._real12
+       plane_point = 0._real32
        direction_loop: do j = 1, 2
-          normal = (-1._real12)**j * cross( &
+          normal = (-1._real32)**j * cross( &
                [ lattice(index_list(2),:3) ], &
                [ lattice(index_list(3),:3) ] &
           )
@@ -300,7 +300,7 @@ function get_distance_from_unit_cell( &
 
           ! check if point minus projection is negative
           ! if so, it is on the wrong side of the plane and should be ignored
-          if( dot_product(point_ - projection, normal) .lt. 0._real12 )then
+          if( dot_product(point_ - projection, normal) .lt. 0._real32 )then
              plane_point = plane_point + lattice(index_list(1),:)
             cycle direction_loop
           end if
@@ -309,17 +309,17 @@ function get_distance_from_unit_cell( &
           ! check if projection is outside the surface
           
           inverse_projection = matmul(projection, inverse_lattice)
-          if( any( inverse_projection .lt. 0._real12 ) .or. &
-              any( inverse_projection .gt. 1._real12 ) ) then
+          if( any( inverse_projection .lt. 0._real32 ) .or. &
+              any( inverse_projection .gt. 1._real32 ) ) then
              ! projection is outside the surface
              ! check if the projection is outside the edges
              ! if it is, then the closest point is the edge or corner
              ! if it is not, then the closest point is the projection
              do k = 1, 3
-                if( inverse_projection(k) .lt. 0._real12 ) then
-                   inverse_projection(k) = 0._real12
-                else if( inverse_projection(k) .gt. 1._real12 ) then
-                   inverse_projection(k) = 1._real12
+                if( inverse_projection(k) .lt. 0._real32 ) then
+                   inverse_projection(k) = 0._real32
+                else if( inverse_projection(k) .gt. 1._real32 ) then
+                   inverse_projection(k) = 1._real32
                 end if
              end do
           end if
@@ -338,7 +338,7 @@ function get_distance_from_unit_cell( &
     if( is_outside ) then
        distance = min_distance
     else
-       distance = 0._real12
+       distance = 0._real32
     end if
 
     if( present(closest_point) ) then
@@ -359,19 +359,19 @@ function project_point_onto_plane(point, plane_point, normal) result(output)
     implicit none
 
     ! Arguments
-    real(real12), dimension(3), intent(in) :: point
+    real(real32), dimension(3), intent(in) :: point
     !! Point to project.
-    real(real12), dimension(3), intent(in) :: plane_point
+    real(real32), dimension(3), intent(in) :: plane_point
     !! Point on the plane.
-    real(real12), dimension(3), intent(in) :: normal
+    real(real32), dimension(3), intent(in) :: normal
     !! Normal vector to the plane.
-    real(real12), dimension(3) :: output
+    real(real32), dimension(3) :: output
     !! Projected point.
 
     ! Local variables
-    real(real12) :: distance
+    real(real32) :: distance
     !! Distance of the point from the plane.
-    real(real12), dimension(3) :: vector_to_plane
+    real(real32), dimension(3) :: vector_to_plane
     !! Vector from the point to the plane.
     
     vector_to_plane = point - plane_point
diff --git a/src/fortran/lib/mod_generator.f90 b/src/fortran/lib/mod_generator.f90
index b3e71d4b..14bf6dcf 100644
--- a/src/fortran/lib/mod_generator.f90
+++ b/src/fortran/lib/mod_generator.f90
@@ -6,7 +6,7 @@ module generator
   !! distribution functions to determine the placement of atoms in the
   !! provided host structure.
   use raffle__error_handling, only: stop_program
-  use raffle__constants, only: real12
+  use raffle__constants, only: real32
   use raffle__misc_linalg, only: modu
   use raffle__misc, only: strip_null, set
   use raffle__rw_geom, only: basis_type
@@ -55,20 +55,20 @@ module generator
     !! Host structure.
     integer, dimension(3) :: grid = [0, 0, 0]
     !! Grid to divide the host structure into along each axis.
-    real(real12), dimension(3) :: &
-         grid_offset = [0.5_real12, 0.5_real12, 0.5_real12]
+    real(real32), dimension(3) :: &
+         grid_offset = [0.5_real32, 0.5_real32, 0.5_real32]
     !! Offset of the gridpoints.
-    real(real12) :: grid_spacing = 0.1_real12
+    real(real32) :: grid_spacing = 0.1_real32
     !! Spacing of the gridpoints.
     type(distribs_container_type) :: distributions
     !! Distribution function container for the 2-, 3-, and 4-body interactions.
     integer :: max_attempts = 10000
     !! Limit for the number of attempts to place an atom.
-    real(real12) :: &
-         walk_step_size_coarse = 1._real12, &
-         walk_step_size_fine = 0.1_real12
+    real(real32) :: &
+         walk_step_size_coarse = 1._real32, &
+         walk_step_size_fine = 0.1_real32
     !! Step size for the walk and grow methods.
-    real(real12), dimension(5) :: method_probab
+    real(real32), dimension(5) :: method_probab
     !! Probability of each placement method.
     type(basis_type), dimension(:), allocatable :: structures
     !! Generated structures.
@@ -95,10 +95,10 @@ module function init_raffle_generator( &
          host, &
          width, sigma, cutoff_min, cutoff_max) result(generator)
       type(basis_type), intent(in), optional :: host
-      real(real12), dimension(3), intent(in), optional :: width
-      real(real12), dimension(3), intent(in), optional :: sigma
-      real(real12), dimension(3), intent(in), optional :: cutoff_min
-      real(real12), dimension(3), intent(in), optional :: cutoff_max
+      real(real32), dimension(3), intent(in), optional :: width
+      real(real32), dimension(3), intent(in), optional :: sigma
+      real(real32), dimension(3), intent(in), optional :: cutoff_min
+      real(real32), dimension(3), intent(in), optional :: cutoff_max
       type(raffle_generator_type) :: generator
     end function init_raffle_generator
   end interface raffle_generator_type
@@ -117,15 +117,15 @@ module function init_raffle_generator( &
     ! Arguments
     type(basis_type), intent(in), optional :: host
     !! Basis of the host structure.
-    real(real12), dimension(3), intent(in), optional :: width
+    real(real32), dimension(3), intent(in), optional :: width
     !! Width of the gaussians used in the 2-, 3-, and 4-body 
     !! distribution functions.
-    real(real12), dimension(3), intent(in), optional :: sigma
+    real(real32), dimension(3), intent(in), optional :: sigma
     !! Width of the gaussians used in the 2-, 3-, and 4-body
     !! distribution functions.
-    real(real12), dimension(3), intent(in), optional :: cutoff_min
+    real(real32), dimension(3), intent(in), optional :: cutoff_min
     !! Minimum cutoff for the 2-, 3-, and 4-body distribution functions.
-    real(real12), dimension(3), intent(in), optional :: cutoff_max
+    real(real32), dimension(3), intent(in), optional :: cutoff_max
     !! Maximum cutoff for the 2-, 3-, and 4-body distribution functions.
 
     ! Local variables
@@ -187,9 +187,9 @@ subroutine set_grid(this, grid, grid_spacing, grid_offset)
     !! Instance of the raffle generator.
     integer, dimension(3), intent(in), optional :: grid
     !! Number of bins to divide the host structure into along each axis.
-    real(real12), intent(in), optional :: grid_spacing
+    real(real32), intent(in), optional :: grid_spacing
     !! Spacing of the bins.
-    real(real12), dimension(3), intent(in), optional :: grid_offset
+    real(real32), dimension(3), intent(in), optional :: grid_offset
     !! Offset of the gridpoints.
 
     ! Local variables
@@ -249,7 +249,7 @@ subroutine generate(this, num_structures, &
     !! Number of structures to generate.
     type(stoichiometry_type), dimension(:), intent(in) :: stoichiometry
     !! Stoichiometry of the structures to generate.
-    real(real12), dimension(5), intent(in), optional :: method_probab
+    real(real32), dimension(5), intent(in), optional :: method_probab
     !! Probability of each placement method.
     integer, intent(in), optional :: seed
     !! Seed for the random number generator.
@@ -263,7 +263,7 @@ subroutine generate(this, num_structures, &
     !! Number of seeds for the random number generator.
     integer :: num_insert_atoms, num_insert_species
     !! Number of atoms and species to insert (from stoichiometry).
-    real(real12) :: total_probab
+    real(real32) :: total_probab
     !! Total probability of the placement methods.
     logical :: success
     !! Boolean comparison of element symbols.
@@ -271,9 +271,9 @@ subroutine generate(this, num_structures, &
     !! Verbosity level.
     type(basis_type) :: basis_template
     !! Basis of the structure to generate (i.e. allocated species and atoms).
-    real(real12), dimension(5) :: &
+    real(real32), dimension(5) :: &
          method_probab_ = &
-         [1.0_real12, 0.1_real12, 0.5_real12, 0.5_real12, 1.0_real12]
+         [1.0_real32, 0.1_real32, 0.5_real32, 0.5_real32, 1.0_real32]
     !! Default probability of each placement method.
 
     integer, dimension(:), allocatable :: seed_arr
@@ -298,7 +298,7 @@ subroutine generate(this, num_structures, &
     !---------------------------------------------------------------------------
     if(verbose_.gt.0) write(*,*) "Setting method probabilities"
     if(present(method_probab)) method_probab_ = method_probab
-    total_probab = real(sum(method_probab_), real12)
+    total_probab = real(sum(method_probab_), real32)
     method_probab_ = method_probab_ / total_probab
     do i = 2, 5, 1
        method_probab_(i) = method_probab_(i) + method_probab_(i-1)
@@ -354,7 +354,7 @@ subroutine generate(this, num_structures, &
     do i = 1, basis_template%nspec
        allocate( &
             basis_template%spec(i)%atom(basis_template%spec(i)%num,3), &
-            source = 0._real12 &
+            source = 0._real32 &
        )
     end do
     if(.not.allocated(this%host%spec))then
@@ -461,7 +461,7 @@ module function generate_structure( &
     !! Initial basis to build upon.
     integer, dimension(:,:), intent(in) :: placement_list
     !! List of possible placements.
-    real(real12), dimension(5) :: method_probab
+    real(real32), dimension(5) :: method_probab
     !! Probability of each placement method.
     type(extended_basis_type) :: basis
     !! Generated basis.
@@ -473,22 +473,22 @@ module function generate_structure( &
     !! Loop counters.
     integer :: num_insert_atoms
     !! Number of atoms to insert.
-    real(real12) :: rtmp1
+    real(real32) :: rtmp1
     !! Random number.
     logical :: viable
     !! Boolean for viable placement.
     integer, dimension(size(placement_list,1),size(placement_list,2)) :: &
          placement_list_shuffled
     !! Shuffled placement list.
-    real(real12), dimension(3) :: point
+    real(real32), dimension(3) :: point
     !! Coordinate of the atom to place.
-    real(real12), dimension(5) :: method_probab_
+    real(real32), dimension(5) :: method_probab_
     !! Temporary probability of each placement method.
     !! This is used to update the probability of the global minimum method if
     !! no viable gridpoints are found.
     integer, dimension(:), allocatable :: species_index_list
     !! List of species indices to add.
-    real(real12), dimension(:,:), allocatable :: gridpoint_viability
+    real(real32), dimension(:,:), allocatable :: gridpoint_viability
     !! Viable gridpoints for placing atoms.
     character(len=256) :: stop_msg
     !! Error message.
@@ -718,10 +718,10 @@ function evaluate(this, basis) result(viability)
     !! Instance of the raffle generator.
     type(basis_type), intent(in) :: basis
     !! Basis of the structure to evaluate.
-    real(real12) :: viability
+    real(real32) :: viability
     !! Viability of the generated structures.
 
-    viability = 0.0_real12
+    viability = 0.0_real32
     call stop_program("Evaluate procedure not yet set up")
     return
   end function evaluate
diff --git a/src/fortran/lib/mod_misc.f90 b/src/fortran/lib/mod_misc.f90
index 7a2247da..3b9d7d10 100644
--- a/src/fortran/lib/mod_misc.f90
+++ b/src/fortran/lib/mod_misc.f90
@@ -1,6 +1,6 @@
 module raffle__misc
   !! Module contains various miscellaneous functions and subroutines.
-  use raffle__constants, only: real12
+  use raffle__constants, only: real32
   use raffle__error_handling, only: stop_program
   implicit none
 
@@ -205,7 +205,7 @@ subroutine rsort1D(arr1,arr2,reverse)
     implicit none
 
     ! Arguments
-    real(real12), dimension(:), intent(inout) :: arr1
+    real(real32), dimension(:), intent(inout) :: arr1
     !! Array to be sorted.
     integer, dimension(:),intent(inout),optional :: arr2
     !! Optional. Second array to be sorted.
@@ -217,7 +217,7 @@ subroutine rsort1D(arr1,arr2,reverse)
     !! Loop index.
     integer :: ibuff
     !! Buffer for swapping elements.
-    real(real12) :: rbuff
+    real(real32) :: rbuff
     !! Buffer for swapping elements.
     logical :: reverse_
     !! Boolean whether to sort in reverse order.
@@ -260,7 +260,7 @@ pure recursive subroutine quicksort(arr, low, high)
     implicit none
 
     ! Arguments
-    real(real12), dimension(:), intent(inout) :: arr
+    real(real32), dimension(:), intent(inout) :: arr
     !! Array to be sorted.
     integer, intent(in) :: low, high
     !! Lower and upper bounds of the array to be sorted.
@@ -268,7 +268,7 @@ pure recursive subroutine quicksort(arr, low, high)
     ! Local variables
     integer :: i, j
     !! Loop indices.
-    real(real12) :: pivot, temp
+    real(real32) :: pivot, temp
     !! Pivot element and temporary buffer.
 
     if (low .lt. high) then
@@ -307,7 +307,7 @@ subroutine sort2D(arr,dim)
     implicit none
 
     ! Arguments
-    real(real12), dimension(dim,3) :: arr
+    real(real32), dimension(dim,3) :: arr
     !! Array to be sorted.
     integer, intent(in) :: dim
     !! Dimension to sort along.
@@ -317,7 +317,7 @@ subroutine sort2D(arr,dim)
     !! Loop indices.
     integer, dimension(3) :: a123
     !! Array to store the order of sorting.
-    real(real12), dimension(3) :: buff
+    real(real32), dimension(3) :: buff
     !! Buffer for swapping elements.
 
     a123(:)=(/1,2,3/)
@@ -391,9 +391,9 @@ subroutine rset(arr, tol, count_list)
     implicit none
 
     ! Arguments
-    real(real12), dimension(:), allocatable, intent(inout) :: arr
+    real(real32), dimension(:), allocatable, intent(inout) :: arr
     !! Array to be reduced.
-    real(real12), intent(in), optional :: tol
+    real(real32), intent(in), optional :: tol
     !! Tolerance for comparing real numbers.
     integer, dimension(:), allocatable, intent(out), optional :: count_list
     !! List of counts for each unique element.
@@ -401,9 +401,9 @@ subroutine rset(arr, tol, count_list)
     ! Local variables
     integer :: i,n
     !! Loop index.
-    real(real12) :: tol_
+    real(real32) :: tol_
     !! Tolerance for comparing real numbers.
-    real(real12), dimension(:), allocatable :: tmp_arr
+    real(real32), dimension(:), allocatable :: tmp_arr
     !! Temporary array for storing unique elements.
     integer, dimension(:), allocatable :: count_list_
     !! List of counts for each unique element.
@@ -412,7 +412,7 @@ subroutine rset(arr, tol, count_list)
     if(present(tol))then
        tol_ = tol
     else
-       tol_ = 1.E-4_real12
+       tol_ = 1.E-4_real32
     end if
     
     call quicksort(arr, 1, size(arr))
@@ -502,7 +502,7 @@ subroutine sort_col(arr1,col,reverse)
     implicit none
     
     ! Arguments
-    real(real12), dimension(:,:), intent(inout) :: arr1
+    real(real32), dimension(:,:), intent(inout) :: arr1
     !! Array to be sorted.
     integer, intent(in) :: col
     !! Column to sort along.
@@ -514,7 +514,7 @@ subroutine sort_col(arr1,col,reverse)
     !! Loop index.
     logical :: reverse_
     !! Boolean whether to sort in reverse order.
-    real(real12), allocatable, dimension(:) :: dbuff
+    real(real32), allocatable, dimension(:) :: dbuff
     !! Buffer for swapping elements.
 
 
@@ -570,11 +570,11 @@ subroutine rswap(value1,value2)
    implicit none
 
    ! Arguments
-   real(real12), intent(inout) :: value1, value2
+   real(real32), intent(inout) :: value1, value2
    !! Reals to be swapped.
 
    ! Local variables
-   real(real12) :: rtmp1
+   real(real32) :: rtmp1
    !! Temporary buffer for swapping elements.
 
     rtmp1  = value1
@@ -610,11 +610,11 @@ subroutine rswap_vec(vec1,vec2)
     implicit none
 
     ! Arguments
-    real(real12),dimension(:), intent(inout) :: vec1, vec2
+    real(real32),dimension(:), intent(inout) :: vec1, vec2
     !! Vectors to be swapped.
 
     ! Local variables
-    real(real12),allocatable,dimension(:)::tvec
+    real(real32),allocatable,dimension(:)::tvec
     !! Temporary buffer for swapping elements.
 
     allocate(tvec(size(vec1)))
@@ -645,7 +645,7 @@ subroutine ishuffle(arr,dim,seed)
     !! Loop indices.
     integer :: i1s,i2s,i1e,i2e,j1s,j2s,j1e,j2e
     !! Indices for swapping elements.
-    real(real12) :: r
+    real(real32) :: r
     !! Random number for shuffling.
     integer, allocatable, dimension(:,:) :: tlist
     !! Temporary list for swapping elements.
@@ -693,7 +693,7 @@ subroutine rshuffle(arr,dim,seed)
     implicit none
 
     ! Arguments
-    real(real12), dimension(:,:), intent(inout) :: arr
+    real(real32), dimension(:,:), intent(inout) :: arr
     !! Array to be shuffled.
     integer, intent(in) :: dim
     !! Dimension to shuffle along.
@@ -707,9 +707,9 @@ subroutine rshuffle(arr,dim,seed)
     !! Loop indices.
     integer :: i1s,i2s,i1e,i2e,j1s,j2s,j1e,j2e
     !! Indices for swapping elements.
-    real(real12) :: r
+    real(real32) :: r
     !! Random number for shuffling.
-    real(real12), allocatable, dimension(:,:) :: tlist
+    real(real32), allocatable, dimension(:,:) :: tlist
     !! Temporary list for swapping elements.
 
 
diff --git a/src/fortran/lib/mod_misc_linalg.f90 b/src/fortran/lib/mod_misc_linalg.f90
index 5361637a..62408bb7 100644
--- a/src/fortran/lib/mod_misc_linalg.f90
+++ b/src/fortran/lib/mod_misc_linalg.f90
@@ -1,6 +1,6 @@
 module raffle__misc_linalg
   !! Module contains various linear algebra functions and subroutines.
-  use raffle__constants, only: real12, pi
+  use raffle__constants, only: real32, pi
   implicit none
 
 
@@ -33,9 +33,9 @@ pure function uvec(vector)
     implicit none
 
     ! Arguments
-    real(real12),dimension(:), intent(in)::vector
+    real(real32),dimension(:), intent(in)::vector
     !! Input vector.
-    real(real12),allocatable,dimension(:)::uvec
+    real(real32),allocatable,dimension(:)::uvec
     !! Output unit vector.
 
     uvec = vector / modu(vector)
@@ -49,9 +49,9 @@ pure function modu(vector)
     implicit none
 
     ! Arguments
-    real(real12),dimension(:), intent(in)::vector
+    real(real32),dimension(:), intent(in)::vector
     !! Input vector.
-    real(real12)::modu
+    real(real32)::modu
     !! Output magnitude.
 
     modu = abs( sqrt( sum(vector(:)**2) ) )
@@ -65,9 +65,9 @@ pure function cross(a,b)
     implicit none
 
     ! Arguments
-    real(real12), dimension(3), intent(in) :: a,b
+    real(real32), dimension(3), intent(in) :: a,b
     !! Input vectors.
-    real(real12), dimension(3) :: cross
+    real(real32), dimension(3) :: cross
     !! Output cross product.
 
     cross(1) = a(2) * b(3) - a(3) * b(2)
@@ -84,9 +84,9 @@ pure function get_distance(point1, point2) result(distance)
     implicit none
 
     ! Arguments
-    real(real12), dimension(3), intent(in) :: point1,point2
+    real(real32), dimension(3), intent(in) :: point1,point2
     !! Input points.
-    real(real12) :: distance
+    real(real32) :: distance
     !! Output distance.
 
     distance = modu( point1 - point2 )
@@ -102,16 +102,16 @@ pure function get_angle_from_vectors(vector1, vector2) result(angle)
     implicit none
 
     ! Arguments
-    real(real12), dimension(3), intent(in) :: vector1,vector2
+    real(real32), dimension(3), intent(in) :: vector1,vector2
     !! Input vectors.
-    real(real12) :: angle
+    real(real32) :: angle
     !! Output angle.
 
     angle =  dot_product(vector1,vector2) / &
          ( modu(vector1) * modu(vector2) )
-    if(angle .ge. 1._real12)then
-       angle = 0._real12
-    elseif(angle .le. -1._real12)then
+    if(angle .ge. 1._real32)then
+       angle = 0._real32
+    elseif(angle .le. -1._real32)then
        angle = pi
     else
        angle = acos(angle)
@@ -128,16 +128,16 @@ pure function get_angle_from_points(point1, point2, point3) result(angle)
     implicit none
 
     ! Arguments
-    real(real12), dimension(3), intent(in) :: point1, point2, point3
+    real(real32), dimension(3), intent(in) :: point1, point2, point3
     !! Input points.
-    real(real12) :: angle
+    real(real32) :: angle
     !! Output angle.
 
     angle = dot_product( point1 - point2, point3 - point2 ) / &
          ( modu( point1 - point2 ) * modu( point3 - point2 ) )
-    if(angle .ge. 1._real12)then
-       angle = 0._real12
-    elseif(angle .le. -1._real12)then
+    if(angle .ge. 1._real32)then
+       angle = 0._real32
+    elseif(angle .le. -1._real32)then
        angle = pi
     else
        angle = acos(angle)
@@ -157,9 +157,9 @@ pure function get_dihedral_angle_from_vectors( &
     implicit none
 
     ! Arguments
-    real(real12), dimension(3), intent(in) :: vector1,vector2,vector3
+    real(real32), dimension(3), intent(in) :: vector1,vector2,vector3
     !! Input vectors.
-    real(real12) :: angle
+    real(real32) :: angle
     !! Output angle.
 
     angle = get_angle(cross(vector1, vector2), vector3)
@@ -177,8 +177,8 @@ pure function get_dihedral_angle_from_points(point1, point2, point3, point4) &
     !! i.e. ( point2 - point1 ) x ( point3 - point2 ) . ( point4 - point2 )
     !! alt. angle between plane point1point2point3 and vector point2point4
     implicit none
-    real(real12), dimension(3), intent(in) :: point1, point2, point3, point4
-    real(real12) :: angle
+    real(real32), dimension(3), intent(in) :: point1, point2, point3, point4
+    real(real32) :: angle
   
     angle = get_angle(cross(point2 - point1, point3 - point2), point4 - point2)
   
@@ -197,15 +197,15 @@ pure function get_improper_dihedral_angle_from_vectors( &
     !! i.e. ( vector1 x vector2 ) . ( vector2 x vector3 )
        !! alt. angle between plane vector1vector2 and vector2vector3
        implicit none
-    real(real12), dimension(3), intent(in) :: vector1, vector2, vector3
-    real(real12) :: angle
+    real(real32), dimension(3), intent(in) :: vector1, vector2, vector3
+    real(real32) :: angle
 
     angle = get_angle( &
          cross(vector1, vector2), &
          cross(vector2, vector3) &
     )
     !! map angle back into the range [0, pi]
-    if(angle .gt. pi) angle = 2._real12 * pi - angle
+    if(angle .gt. pi) angle = 2._real32 * pi - angle
 
 
   end function get_improper_dihedral_angle_from_vectors
@@ -223,8 +223,8 @@ pure function get_improper_dihedral_angle_from_points( &
     !! ( point4 - point2 ) x ( point3 - point1 )
     !! alt. angle between plane point1point2point3 and point1point3point4
     implicit none
-    real(real12), dimension(3), intent(in) :: point1, point2, point3, point4
-    real(real12) :: angle
+    real(real32), dimension(3), intent(in) :: point1, point2, point3, point4
+    real(real32) :: angle
 
     angle = get_angle( &
          cross(point2 - point1, point3 - point1), &
@@ -241,11 +241,11 @@ pure function get_area(a,b) result(area)
     implicit none
 
     ! Arguments
-    real(real12), dimension(3), intent(in) :: a,b
+    real(real32), dimension(3), intent(in) :: a,b
     !! Input vectors.
-    real(real12) :: area
+    real(real32) :: area
     !! Output area.
-    real(real12), dimension(3) :: vec
+    real(real32), dimension(3) :: vec
     !! Cross product of a and b.
 
     vec = cross(a,b)
@@ -261,29 +261,29 @@ function get_vol(matrix) result(vol)
     implicit none
 
     ! Arguments
-    real(real12), dimension(3,3), intent(in) :: matrix
+    real(real32), dimension(3,3), intent(in) :: matrix
     !! Input matrix.
 
     ! Local variables
     integer :: n,i,j,k,l
     !! Loop indices.
-    real(real12) :: vol,scale
+    real(real32) :: vol,scale
     !! Volume and scale factor.
-    real(real12), dimension(3) :: a,b,c
+    real(real32), dimension(3) :: a,b,c
     !! Vectors of the matrix.
 
 
     a=matrix(1,:)
     b=matrix(2,:)
     c=matrix(3,:)
-    vol = 0._real12;scale = 1._real12
+    vol = 0._real32;scale = 1._real32
     i=1;j=2;k=3
 1   do n=1,3
        vol = vol+scale*a(i)*b(j)*c(k)
        l=i;i=j;j=k;k=l
     end do
     i=2;j=1;k=3;scale=-scale
-    if(scale<0._real12) goto 1
+    if(scale<0._real32) goto 1
 
   end function get_vol
 !###############################################################################
@@ -292,24 +292,24 @@ end function get_vol
 !###############################################################################
   pure function inverse_3x3(mat) result(output)
     implicit none
-    real(real12) :: det
-    real(real12), dimension(3,3) :: output
-    real(real12), dimension(3,3), intent(in) :: mat
+    real(real32) :: det
+    real(real32), dimension(3,3) :: output
+    real(real32), dimension(3,3), intent(in) :: mat
 
     det = &
          mat(1,1) * mat(2,2) * mat(3,3) - mat(1,1) * mat(2,3) * mat(3,2) - &
          mat(1,2) * mat(2,1) * mat(3,3) + mat(1,2) * mat(2,3) * mat(3,1) + &
          mat(1,3) * mat(2,1) * mat(3,2) - mat(1,3) * mat(2,2) * mat(3,1)
 
-    output(1,1) = +1._real12 / det * (mat(2,2) * mat(3,3) - mat(2,3) * mat(3,2))
-    output(2,1) = -1._real12 / det * (mat(2,1) * mat(3,3) - mat(2,3) * mat(3,1))
-    output(3,1) = +1._real12 / det * (mat(2,1) * mat(3,2) - mat(2,2) * mat(3,1))
-    output(1,2) = -1._real12 / det * (mat(1,2) * mat(3,3) - mat(1,3) * mat(3,2))
-    output(2,2) = +1._real12 / det * (mat(1,1) * mat(3,3) - mat(1,3) * mat(3,1))
-    output(3,2) = -1._real12 / det * (mat(1,1) * mat(3,2) - mat(1,2) * mat(3,1))
-    output(1,3) = +1._real12 / det * (mat(1,2) * mat(2,3) - mat(1,3) * mat(2,2))
-    output(2,3) = -1._real12 / det * (mat(1,1) * mat(2,3) - mat(1,3) * mat(2,1))
-    output(3,3) = +1._real12 / det * (mat(1,1) * mat(2,2) - mat(1,2) * mat(2,1))
+    output(1,1) = +1._real32 / det * (mat(2,2) * mat(3,3) - mat(2,3) * mat(3,2))
+    output(2,1) = -1._real32 / det * (mat(2,1) * mat(3,3) - mat(2,3) * mat(3,1))
+    output(3,1) = +1._real32 / det * (mat(2,1) * mat(3,2) - mat(2,2) * mat(3,1))
+    output(1,2) = -1._real32 / det * (mat(1,2) * mat(3,3) - mat(1,3) * mat(3,2))
+    output(2,2) = +1._real32 / det * (mat(1,1) * mat(3,3) - mat(1,3) * mat(3,1))
+    output(3,2) = -1._real32 / det * (mat(1,1) * mat(3,2) - mat(1,2) * mat(3,1))
+    output(1,3) = +1._real32 / det * (mat(1,2) * mat(2,3) - mat(1,3) * mat(2,2))
+    output(2,3) = -1._real32 / det * (mat(1,1) * mat(2,3) - mat(1,3) * mat(2,1))
+    output(3,3) = +1._real32 / det * (mat(1,1) * mat(2,2) - mat(1,2) * mat(2,1))
 
   end function inverse_3x3
 !###############################################################################
diff --git a/src/fortran/lib/mod_misc_maths.f90 b/src/fortran/lib/mod_misc_maths.f90
index 69c00b10..898fa748 100644
--- a/src/fortran/lib/mod_misc_maths.f90
+++ b/src/fortran/lib/mod_misc_maths.f90
@@ -1,7 +1,7 @@
 module raffle__misc_maths
   !! Module for miscellaneous mathematical functions.
   use raffle__error_handling, only: stop_program
-  use raffle__constants, only: real12
+  use raffle__constants, only: real32
   implicit none
 
 
@@ -21,16 +21,16 @@ function lnsum(n)
     ! Arguments
     integer :: n
     !! The upper limit of the range.
-    real(real12) :: lnsum
+    real(real32) :: lnsum
     !! The sum of the logs of the integers from 1 to n.
 
     ! Local variables
     integer :: i
     !! Loop index.
 
-    lnsum = 0._real12
+    lnsum = 0._real32
     do i = 1, n
-       lnsum = lnsum + log( real(i, real12) )
+       lnsum = lnsum + log( real(i, real32) )
     end do
 
     return
@@ -57,13 +57,13 @@ function set_difference(a, b, set_min_zero)
     implicit none
 
     ! Arguments
-    real(real12), dimension(:), intent(in) :: a
+    real(real32), dimension(:), intent(in) :: a
     !! The first array.
-    real(real12), dimension(:), intent(in) :: b
+    real(real32), dimension(:), intent(in) :: b
     !! The second array.
     logical, optional :: set_min_zero
     !! Boolean to set the maximum value of the output array to zero.
-    real(real12), dimension(size(a)) :: set_difference
+    real(real32), dimension(size(a)) :: set_difference
     !! The set difference of the two arrays.
 
     ! Local variables
@@ -86,7 +86,7 @@ function set_difference(a, b, set_min_zero)
 
     if(set_min_zero_)then
        do i = 1, size(a,1)
-          set_difference(i) = max(0.0_real12, a(i) - b(i))
+          set_difference(i) = max(0.0_real32, a(i) - b(i))
        end do
     else
        set_difference = a - b
diff --git a/src/fortran/lib/mod_ml.f90 b/src/fortran/lib/mod_ml.f90
index d965e427..b39ccac9 100644
--- a/src/fortran/lib/mod_ml.f90
+++ b/src/fortran/lib/mod_ml.f90
@@ -1,5 +1,5 @@
 module machine_learning
-  use raffle__constants, only: real12
+  use raffle__constants, only: real32
   use raffle__misc_linalg, only: modu
   use raffle__rw_geom, only: basis_type
 #ifdef ENABLE_ATHENA
@@ -52,11 +52,11 @@ subroutine network_setup(num_inputs, num_outputs)
     !      activation_function = 'tanh' &
     !      ))
     ! call network%compile( &
-    !      optimiser = sgd_optimiser_type(learning_rate=1.E-3_real12, momentum=0.99_real12,&
-    !                                     clip_dict=clip_type(clip_min=0._real12, &
-    !                                                         clip_max=1.E-4_real12), &
-    !                                     regulariser=l1l2_regulariser_type(l1=1.E-3_real12, &
-    !                                                                       l2=1.E-3_real12) &
+    !      optimiser = sgd_optimiser_type(learning_rate=1.E-3_real32, momentum=0.99_real32,&
+    !                                     clip_dict=clip_type(clip_min=0._real32, &
+    !                                                         clip_max=1.E-4_real32), &
+    !                                     regulariser=l1l2_regulariser_type(l1=1.E-3_real32, &
+    !                                                                       l2=1.E-3_real32) &
     !                                     ), &
     !      loss_method = 'hubber', accuracy_method = 'rmse', verbose=1, &
     !      metrics = ['accuracy'] &
@@ -81,30 +81,30 @@ subroutine network_setup(num_inputs, num_outputs)
     metric_dict%active = .false.
     metric_dict(1)%key = "loss"
     metric_dict(2)%key = "accuracy"
-    metric_dict%threshold = 1.E-1_real12
+    metric_dict%threshold = 1.E-1_real32
     call network%compile(optimiser=sgd_optimiser_type(), &
          loss_method="mse", metrics=metric_dict, &
          batch_size = 1, verbose = 0)
     call network%set_batch_size(1)
 
-    network%metrics%threshold = 1.E-3_real12
+    network%metrics%threshold = 1.E-3_real32
 
   end subroutine network_setup
 
   subroutine network_train(x, y, num_epochs)
     implicit none
-    real(real12), dimension(:,:), intent(in) :: x
-    real(real12), dimension(:), intent(in) :: y
+    real(real32), dimension(:,:), intent(in) :: x
+    real(real32), dimension(:), intent(in) :: y
     integer, intent(in) :: num_epochs
-    real(real12), dimension(:,:), allocatable :: y_renorm
+    real(real32), dimension(:,:), allocatable :: y_renorm
 
 
     allocate(y_renorm(1,size(y,1)))
-    y_renorm(1,:) = -1._real12 * y
+    y_renorm(1,:) = -1._real32 * y
 
     call renormalise_norm(y_renorm(1,:))
     write(*,*) y_renorm(1,:)
-    call network%train(x, y_renorm, num_epochs=num_epochs, plateau_threshold=1.E-3_real12)
+    call network%train(x, y_renorm, num_epochs=num_epochs, plateau_threshold=1.E-3_real32)
     !write(*,*) y_renorm
 
 
@@ -113,7 +113,7 @@ end subroutine network_train
   subroutine network_train_graph(graphs, labels, num_epochs)
     implicit none
     type(graph_type), dimension(:), intent(in) :: graphs
-    real(real12), dimension(:), intent(in) :: labels
+    real(real32), dimension(:), intent(in) :: labels
     integer, intent(in) :: num_epochs
 
     integer :: n, s
@@ -129,7 +129,7 @@ subroutine network_train_graph(graphs, labels, num_epochs)
          type is (conv_mpnn_layer_type)
             call layer%set_graph(graphs(sample_list(s):sample_list(s)))
          end select
-         call network%forward(reshape([1._real12], [1,1]))
+         call network%forward(reshape([1._real32], [1,1]))
          call network%backward(reshape([labels(sample_list(s))], [1,1]))
          !call network%model(size(network%model,1))%layer%get_output(output_tmp)
          !write(*,*) "predicted",output_tmp(1,1), labels(sample_list(s))
@@ -144,8 +144,8 @@ end subroutine network_train_graph
 
   function network_predict(x) result(y)
     implicit none
-    real(real12), dimension(:,:), intent(in) :: x
-    real(real12), dimension(1,size(x,2)) :: y
+    real(real32), dimension(:,:), intent(in) :: x
+    real(real32), dimension(1,size(x,2)) :: y
 
     y = network%predict(x)
 
@@ -154,17 +154,17 @@ end function network_predict
   function network_predict_graph(graphs) result(y)
     implicit none
     type(graph_type), dimension(:), intent(in) :: graphs
-    real(real12), dimension(size(graphs)) :: y
+    real(real32), dimension(size(graphs)) :: y
 
     integer :: s
-    real(real12), dimension(:,:), allocatable :: output_tmp
+    real(real32), dimension(:,:), allocatable :: output_tmp
 
     do s = 1, size(graphs)
        select type(layer => network%model(2)%layer)
        type is (conv_mpnn_layer_type)
           call layer%set_graph(graphs(s:s))
        end select
-       call network%forward(reshape([1._real12], [1,1]))
+       call network%forward(reshape([1._real32], [1,1]))
        call network%model(size(network%model,1))%layer%get_output(output_tmp)
        y(s) = output_tmp(1,1)
    end do
@@ -190,11 +190,11 @@ function get_graph_from_basis(basis) result(graph)
     !! Maximum number of lattice translations.
     type(edge_type) :: edge
     !! An edge in the graph.
-    real(real12) :: rtmp1
+    real(real32) :: rtmp1
     !! Temporary real.
-    real(real12) :: cutoff_min, cutoff_max
+    real(real32) :: cutoff_min, cutoff_max
     !! Cutoff radii.
-    real(real12), dimension(3) :: diff, vtmp1
+    real(real32), dimension(3) :: diff, vtmp1
     !! Difference vector and temporary vector.
 
     
@@ -209,13 +209,13 @@ function get_graph_from_basis(basis) result(graph)
        do ia = 1, basis%spec(is)%num
           iatom = iatom + 1
           allocate(graph%vertex(iatom)%feature(graph%num_vertex_features))
-          graph%vertex(iatom)%feature = [ basis%spec(is)%charge / 100._real12, &
-               basis%spec(is)%mass / 52._real12 ]
+          graph%vertex(iatom)%feature = [ basis%spec(is)%charge / 100._real32, &
+               basis%spec(is)%mass / 52._real32 ]
        end do
     end do
 
-    cutoff_min = 0.5_real12
-    cutoff_max = 6.0_real12
+    cutoff_min = 0.5_real32
+    cutoff_max = 6.0_real32
     amax = ceiling(cutoff_max/modu(basis%lat(1,:)))
     bmax = ceiling(cutoff_max/modu(basis%lat(2,:)))
     cmax = ceiling(cutoff_max/modu(basis%lat(3,:)))
@@ -231,13 +231,13 @@ function get_graph_from_basis(basis) result(graph)
                 jatom = jatom + 1
                 if(is.eq.js.and.ja.lt.ia) cycle atom_loop2
                 diff = basis%spec(is)%atom(ia,:3) -  basis%spec(js)%atom(ja,:3)
-                diff = diff - ceiling(diff - 0.5_real12)
+                diff = diff - ceiling(diff - 0.5_real32)
                 do i=-amax,amax+1,1
-                   vtmp1(1) = diff(1) + real(i, real12)
+                   vtmp1(1) = diff(1) + real(i, real32)
                    do j=-bmax,bmax+1,1
-                      vtmp1(2) = diff(2) + real(j, real12)
+                      vtmp1(2) = diff(2) + real(j, real32)
                       do k=-cmax,cmax+1,1
-                         vtmp1(3) = diff(3) + real(k, real12)
+                         vtmp1(3) = diff(3) + real(k, real32)
                          rtmp1 = modu(matmul(vtmp1,basis%lat))
                          if( rtmp1 .gt. cutoff_min .and. &
                              rtmp1 .lt. cutoff_max )then
diff --git a/src/fortran/lib/mod_rw_geom.f90 b/src/fortran/lib/mod_rw_geom.f90
index 4c5e25ae..1e8afc70 100644
--- a/src/fortran/lib/mod_rw_geom.f90
+++ b/src/fortran/lib/mod_rw_geom.f90
@@ -3,7 +3,7 @@ module raffle__rw_geom
   !!
   !! This module contains the procedures to read and write geometry files.
   !! It also contains the derived types used to store the geometry data.
-  use raffle__constants, only: pi,real12
+  use raffle__constants, only: pi,real32
   use raffle__misc, only: to_upper, to_lower, jump, icount
   use raffle__misc_linalg, only: modu, inverse_3x3
   implicit none
@@ -30,13 +30,13 @@ module raffle__rw_geom
 
   type species_type
      !! Derived type to store information about a species/element.
-     real(real12), allocatable ,dimension(:,:) :: atom
+     real(real32), allocatable ,dimension(:,:) :: atom
      !! The atomic positions of the species.
-     real(real12) :: mass
+     real(real32) :: mass
      !! The mass of the species.
-     real(real12) :: charge
+     real(real32) :: charge
      !! The charge of the species.
-     real(real12) :: radius
+     real(real32) :: radius
      !! The radius of the species.
      character(len=3) :: name
      !! The name of the species.
@@ -51,9 +51,9 @@ module raffle__rw_geom
      !! The number of species in the basis.
      integer :: natom = 0
      !! The number of atoms in the basis.
-     real(real12) :: energy = 0._real12
+     real(real32) :: energy = 0._real32
      !! The energy of the basis.
-     real(real12) :: lat(3,3) = 0._real12
+     real(real32) :: lat(3,3) = 0._real32
      !! The lattice vectors of the basis.
      logical :: lcart = .false.
      !! Boolean whether the basis is in cartesian coordinates.
@@ -120,7 +120,7 @@ subroutine allocate_species( &
     !! Optional. The symbols of the species.
     integer, dimension(:), intent(in), optional :: species_count
     !! Optional. The number of atoms of each species.
-    real(real12), dimension(:,:), intent(in), optional :: atoms
+    real(real32), dimension(:,:), intent(in), optional :: atoms
     !! Optional. The atomic positions of the species.
     
     ! Local variables
@@ -214,7 +214,7 @@ subroutine geom_read(UNIT, basis, length, iostat)
     end if
     if(length_.eq.4)then
        do i=1,basis%nspec
-         basis%spec(i)%atom(:,4)=1._real12
+         basis%spec(i)%atom(:,4)=1._real32
        end do
     end if
     do i = 1, basis%nspec
@@ -282,7 +282,7 @@ subroutine VASP_geom_read(UNIT, basis, length, iostat)
     !! The I/O status of the read.
     integer :: pos, count
     !! Temporary integer variables.
-    real(real12) :: scal
+    real(real32) :: scal
     !! The scaling factor of the lattice.
     character(len=100) :: lspec
     !! The species names and number of each atomic species.
@@ -370,7 +370,7 @@ subroutine VASP_geom_read(UNIT, basis, length, iostat)
     !---------------------------------------------------------------------------
     do i=1,basis%nspec
        allocate(basis%spec(i)%atom(basis%spec(i)%num,length_))
-       basis%spec(i)%atom(:,:)=0._real12
+       basis%spec(i)%atom(:,:)=0._real32
        do j=1,basis%spec(i)%num
           read(UNIT,*) (basis%spec(i)%atom(j,k),k=1,3)
        end do
@@ -430,7 +430,7 @@ subroutine VASP_geom_write(UNIT, basis, cartesian)
     end if
 
     write(UNIT,'(A)') trim(adjustl(basis%sysname))
-    write(UNIT,'(F15.9)') 1._real12
+    write(UNIT,'(F15.9)') 1._real32
     do i=1,3
        write(UNIT,'(3(F15.9))') basis%lat(i,:)
     end do
@@ -471,7 +471,7 @@ subroutine QE_geom_read(UNIT,basis,length)
     !! The dimension of the basis atom positions.
     integer, dimension(1000) :: tmp_natom
     !! Temporary array to store the number of atoms of each species.
-    real(real12), dimension(3) :: tmpvec
+    real(real32), dimension(3) :: tmpvec
     !! Temporary array to store the atomic positions.
     character(len=3) :: ctmp
     !! Temporary character variable.
@@ -678,7 +678,7 @@ subroutine CASTEP_geom_read(UNIT, basis, length)
     !! cartesian coordinates.
     integer, dimension(1000) :: tmp_natom
     !! Temporary array to store the number of atoms of each species.
-    real(real12), dimension(3) :: abc, angle, dvtmp1
+    real(real32), dimension(3) :: abc, angle, dvtmp1
     !! Temporary arrays to store the lattice vectors.
     character(len=3), dimension(1000) :: tmp_spec
     !! Temporary array to store the species names.
@@ -834,7 +834,7 @@ subroutine CASTEP_geom_write(UNIT, basis, labc, cartesian)
     ! Local variables
     integer :: i, j
     !! Loop index.
-    real(real12), dimension(2,3) :: abc_angle
+    real(real32), dimension(2,3) :: abc_angle
     !! Temporary arrays to store the lattice vectors.
     character(4) :: string_lat, string_bas
     !! Strings specifying lattice and basis format
@@ -907,9 +907,9 @@ subroutine XYZ_geom_read(UNIT, basis, length, iostat)
     !! Loop index.
     integer, allocatable, dimension(:) :: tmp_num
     !! Temporary array to store the number of atoms of each species.
-    real(real12), dimension(3) :: vec
+    real(real32), dimension(3) :: vec
     !! Temporary array to store the atomic positions.
-    real(real12), allocatable, dimension(:,:,:) :: tmp_bas
+    real(real32), allocatable, dimension(:,:,:) :: tmp_bas
     !! Temporary array to store the atomic positions.
     character(len=3) :: ctmp
     !! Temporary character variable.
@@ -1037,9 +1037,9 @@ subroutine extXYZ_geom_read(UNIT, basis, length, iostat)
     !! Index variables.
     integer, allocatable, dimension(:) :: tmp_num
     !! Temporary array to store the number of atoms of each species.
-    real(real12), dimension(3) :: vec
+    real(real32), dimension(3) :: vec
     !! Temporary array to store the atomic positions.
-    real(real12), allocatable, dimension(:,:,:) :: tmp_bas
+    real(real32), allocatable, dimension(:,:,:) :: tmp_bas
     !! Temporary array to store the atomic positions.
     character(len=3) :: ctmp
     !! Temporary character variable.
@@ -1189,7 +1189,7 @@ subroutine convert(this)
    ! Local variables
    integer :: is, ia
    !! Loop index.
-   real(real12), dimension(3,3) :: lattice
+   real(real32), dimension(3,3) :: lattice
    !! The reciprocal lattice vectors.
 
    
@@ -1217,25 +1217,25 @@ function convert_abc_to_lat(abc,angle,radians) result(lattice)
    implicit none
 
    ! Arguments
-   real(real12), dimension(3), intent(in) :: abc, angle
+   real(real32), dimension(3), intent(in) :: abc, angle
    !! lattice constants
    logical, intent(in), optional :: radians
    !! Optional. Boolean whether angles are in radians.
-   real(real12), dimension(3,3) :: lattice
+   real(real32), dimension(3,3) :: lattice
    !! The lattice matrix.
 
    ! Local variables
-   real(real12), dimension(3) :: in_angle
+   real(real32), dimension(3) :: in_angle
    !! The lattice angles in radians.
 
 
 
    in_angle = angle
    if(present(radians))then
-      if(.not.radians) in_angle = angle*pi/180._real12
+      if(.not.radians) in_angle = angle*pi/180._real32
    end if
 
-   lattice=0._real12
+   lattice=0._real32
 
    lattice(1,1)=abc(1)
    lattice(2,:2)=(/abc(2)*cos(in_angle(3)),abc(2)*sin(in_angle(3))/)
@@ -1243,9 +1243,9 @@ function convert_abc_to_lat(abc,angle,radians) result(lattice)
    lattice(3,1) = abc(3)*cos(in_angle(2))
    lattice(3,2) = abc(3)*(cos(in_angle(1)) - cos(in_angle(2))*&
         cos(in_angle(3)))/sin(in_angle(3))
-   lattice(3,3) = sqrt(abc(3)**2._real12 - &
-        lattice(3,1)**2._real12 - &
-        lattice(3,2)**2._real12)
+   lattice(3,3) = sqrt(abc(3)**2._real32 - &
+        lattice(3,1)**2._real32 - &
+        lattice(3,2)**2._real32)
 
  end function convert_abc_to_lat
 !###############################################################################
@@ -1257,11 +1257,11 @@ function convert_lat_to_abc(lattice, radians) result(abc_angle)
    implicit none
 
    ! Arguments
-   real(real12), dimension(3,3), intent(in) :: lattice
+   real(real32), dimension(3,3), intent(in) :: lattice
    !! The lattice matrix.
    logical, intent(in), optional :: radians
    !! Optional. Boolean whether to return angles in radians.
-   real(real12), dimension(2,3) :: abc_angle
+   real(real32), dimension(2,3) :: abc_angle
    !! The lattice constants and angles.
 
    ! Local variables
@@ -1282,7 +1282,7 @@ function convert_lat_to_abc(lattice, radians) result(abc_angle)
         (abc_angle(1,1)*abc_angle(1,2)))
 
    if(present(radians))then
-      if(.not.radians) abc_angle(2,:)=abc_angle(2,:)*180._real12/pi
+      if(.not.radians) abc_angle(2,:)=abc_angle(2,:)*180._real32/pi
    end if
 
  end function convert_lat_to_abc
@@ -1299,7 +1299,7 @@ function get_lattice_constants(this, radians) result(output)
    !! Parent. The basis.
    logical, intent(in), optional :: radians
    !! Optional. Boolean whether to return angles in radians.
-   real(real12), dimension(2,3) :: output
+   real(real32), dimension(2,3) :: output
    !! The lattice constants and angles.
 
    ! Local variables
@@ -1374,7 +1374,7 @@ subroutine copy(this, basis, length)
           this%spec(i)%atom(:,:3) = basis%spec(i)%atom(:,:3)
        elseif(length_input.lt.length_)then
           this%spec(i)%atom(:,:3) = basis%spec(i)%atom(:,:3)
-          this%spec(i)%atom(:,4) = 1._real12
+          this%spec(i)%atom(:,4) = 1._real32
        end if
        this%spec(i)%num = basis%spec(i)%num
        this%spec(i)%name = basis%spec(i)%name
@@ -1404,495 +1404,495 @@ subroutine get_element_properties(element, charge, mass, radius)
     ! Arguments
     character(len=3), intent(in) :: element
     !! Element name.
-    real(real12), intent(out), optional :: charge
+    real(real32), intent(out), optional :: charge
     !! Charge of the element.
-    real(real12), intent(out), optional :: mass
+    real(real32), intent(out), optional :: mass
     !! Mass of the element.
-    real(real12), intent(out), optional :: radius
+    real(real32), intent(out), optional :: radius
     !! Radius of the element.
 
     ! Local variables
-    real(real12) :: mass_, charge_, radius_
+    real(real32) :: mass_, charge_, radius_
     !! Mass, charge and radius of the element.
 
     select case(element)
     case('H')
-       mass_ = 1.00784_real12
-       charge_ = 1.0_real12
-       radius_ = 0.31_real12
+       mass_ = 1.00784_real32
+       charge_ = 1.0_real32
+       radius_ = 0.31_real32
     case('He')
-       mass_ = 4.0026_real12
-       charge_ = 2.0_real12
-       radius_ = 0.28_real12
+       mass_ = 4.0026_real32
+       charge_ = 2.0_real32
+       radius_ = 0.28_real32
     case('Li')
-       mass_ = 6.94_real12
-       charge_ = 3.0_real12
-       radius_ = 1.28_real12
+       mass_ = 6.94_real32
+       charge_ = 3.0_real32
+       radius_ = 1.28_real32
     case('Be')
-       mass_ = 9.0122_real12
-       charge_ = 4.0_real12
-       radius_ = 0.96_real12
+       mass_ = 9.0122_real32
+       charge_ = 4.0_real32
+       radius_ = 0.96_real32
     case('B')
-       mass_ = 10.81_real12
-       charge_ = 5.0_real12
-       radius_ = 0.84_real12
+       mass_ = 10.81_real32
+       charge_ = 5.0_real32
+       radius_ = 0.84_real32
     case('C')
-       mass_ = 12.011_real12
-       charge_ = 6.0_real12
-       radius_ = 0.76_real12
+       mass_ = 12.011_real32
+       charge_ = 6.0_real32
+       radius_ = 0.76_real32
     case('N')
-       mass_ = 14.007_real12
-       charge_ = 7.0_real12
-       radius_ = 0.71_real12
+       mass_ = 14.007_real32
+       charge_ = 7.0_real32
+       radius_ = 0.71_real32
     case('O')
-       mass_ = 15.999_real12
-       charge_ = 8.0_real12
-       radius_ = 0.66_real12
+       mass_ = 15.999_real32
+       charge_ = 8.0_real32
+       radius_ = 0.66_real32
     case('F')
-       mass_ = 18.998_real12
-       charge_ = 9.0_real12
-       radius_ = 0.57_real12
+       mass_ = 18.998_real32
+       charge_ = 9.0_real32
+       radius_ = 0.57_real32
     case('Ne')
-       mass_ = 20.180_real12
-       charge_ = 10.0_real12
-       radius_ = 0.58_real12
+       mass_ = 20.180_real32
+       charge_ = 10.0_real32
+       radius_ = 0.58_real32
     case('Na')
-       mass_ = 22.989_real12
-       charge_ = 11.0_real12
-       radius_ = 1.66_real12
+       mass_ = 22.989_real32
+       charge_ = 11.0_real32
+       radius_ = 1.66_real32
     case('Mg')
-       mass_ = 24.305_real12
-       charge_ = 12.0_real12
-       radius_ = 1.41_real12
+       mass_ = 24.305_real32
+       charge_ = 12.0_real32
+       radius_ = 1.41_real32
     case('Al')
-       mass_ = 26.982_real12
-       charge_ = 13.0_real12
-       radius_ = 1.21_real12
+       mass_ = 26.982_real32
+       charge_ = 13.0_real32
+       radius_ = 1.21_real32
     case('Si')
-       mass_ = 28.085_real12
-       charge_ = 14.0_real12
-       radius_ = 1.11_real12
+       mass_ = 28.085_real32
+       charge_ = 14.0_real32
+       radius_ = 1.11_real32
     case('P')
-       mass_ = 30.974_real12
-       charge_ = 15.0_real12
-       radius_ = 1.07_real12
+       mass_ = 30.974_real32
+       charge_ = 15.0_real32
+       radius_ = 1.07_real32
     case('S')  
-       mass_ = 32.06_real12
-       charge_ = 16.0_real12
-       radius_ = 1.05_real12
+       mass_ = 32.06_real32
+       charge_ = 16.0_real32
+       radius_ = 1.05_real32
     case('Cl')
-       mass_ = 35.453_real12
-       charge_ = 17.0_real12
-       radius_ = 1.02_real12
+       mass_ = 35.453_real32
+       charge_ = 17.0_real32
+       radius_ = 1.02_real32
     case('Ar')
-       mass_ = 39.948_real12
-       charge_ = 18.0_real12
-       radius_ = 1.06_real12
+       mass_ = 39.948_real32
+       charge_ = 18.0_real32
+       radius_ = 1.06_real32
     case('K')
-       mass_ = 39.098_real12
-       charge_ = 19.0_real12
-       radius_ = 2.03_real12
+       mass_ = 39.098_real32
+       charge_ = 19.0_real32
+       radius_ = 2.03_real32
     case('Ca')
-       mass_ = 40.078_real12
-       charge_ = 20.0_real12
-       radius_ = 1.74_real12
+       mass_ = 40.078_real32
+       charge_ = 20.0_real32
+       radius_ = 1.74_real32
     case('Sc')
-       mass_ = 44.956_real12
-       charge_ = 21.0_real12
-       radius_ = 1.44_real12
+       mass_ = 44.956_real32
+       charge_ = 21.0_real32
+       radius_ = 1.44_real32
     case('Ti')
-       mass_ = 47.867_real12
-       charge_ = 22.0_real12
-       radius_ = 1.32_real12
+       mass_ = 47.867_real32
+       charge_ = 22.0_real32
+       radius_ = 1.32_real32
     case('V')
-       mass_ = 50.942_real12
-       charge_ = 23.0_real12
-       radius_ = 1.22_real12
+       mass_ = 50.942_real32
+       charge_ = 23.0_real32
+       radius_ = 1.22_real32
     case('Cr')
-       mass_ = 51.996_real12
-       charge_ = 24.0_real12
-       radius_ = 1.18_real12
+       mass_ = 51.996_real32
+       charge_ = 24.0_real32
+       radius_ = 1.18_real32
     case('Mn')
-       mass_ = 54.938_real12
-       charge_ = 25.0_real12
-       radius_ = 1.17_real12
+       mass_ = 54.938_real32
+       charge_ = 25.0_real32
+       radius_ = 1.17_real32
     case('Fe')
-       mass_ = 55.845_real12
-       charge_ = 26.0_real12
-       radius_ = 1.17_real12
+       mass_ = 55.845_real32
+       charge_ = 26.0_real32
+       radius_ = 1.17_real32
     case('Co')
-       mass_ = 58.933_real12
-       charge_ = 27.0_real12
-       radius_ = 1.16_real12
+       mass_ = 58.933_real32
+       charge_ = 27.0_real32
+       radius_ = 1.16_real32
     case('Ni')
-       mass_ = 58.693_real12
-       charge_ = 28.0_real12
-       radius_ = 1.15_real12
+       mass_ = 58.693_real32
+       charge_ = 28.0_real32
+       radius_ = 1.15_real32
     case('Cu')
-       mass_ = 63.546_real12
-       charge_ = 29.0_real12
-       radius_ = 1.17_real12
+       mass_ = 63.546_real32
+       charge_ = 29.0_real32
+       radius_ = 1.17_real32
     case('Zn')
-       mass_ = 65.38_real12
-       charge_ = 30.0_real12
-       radius_ = 1.25_real12
+       mass_ = 65.38_real32
+       charge_ = 30.0_real32
+       radius_ = 1.25_real32
     case('Ga')
-       mass_ = 69.723_real12
-       charge_ = 31.0_real12
-       radius_ = 1.26_real12
+       mass_ = 69.723_real32
+       charge_ = 31.0_real32
+       radius_ = 1.26_real32
     case('Ge')
-       mass_ = 72.63_real12
-       charge_ = 32.0_real12
-       radius_ = 1.22_real12
+       mass_ = 72.63_real32
+       charge_ = 32.0_real32
+       radius_ = 1.22_real32
     case('As')
-       mass_ = 74.922_real12
-       charge_ = 33.0_real12
-       radius_ = 1.19_real12
+       mass_ = 74.922_real32
+       charge_ = 33.0_real32
+       radius_ = 1.19_real32
     case('Se')
-       mass_ = 78.971_real12
-       charge_ = 34.0_real12
-       radius_ = 1.16_real12
+       mass_ = 78.971_real32
+       charge_ = 34.0_real32
+       radius_ = 1.16_real32
     case('Br')
-       mass_ = 79.904_real12
-       charge_ = 35.0_real12
-       radius_ = 1.14_real12
+       mass_ = 79.904_real32
+       charge_ = 35.0_real32
+       radius_ = 1.14_real32
     case('Kr')
-       mass_ = 83.798_real12
-       charge_ = 36.0_real12
-       radius_ = 1.12_real12
+       mass_ = 83.798_real32
+       charge_ = 36.0_real32
+       radius_ = 1.12_real32
     case('Rb')
-       mass_ = 85.468_real12
-       charge_ = 37.0_real12
-       radius_ = 2.16_real12
+       mass_ = 85.468_real32
+       charge_ = 37.0_real32
+       radius_ = 2.16_real32
     case('Sr')
-       mass_ = 87.62_real12
-       charge_ = 38.0_real12
-       radius_ = 1.91_real12
+       mass_ = 87.62_real32
+       charge_ = 38.0_real32
+       radius_ = 1.91_real32
     case('Y')
-       mass_ = 88.906_real12
-       charge_ = 39.0_real12
-       radius_ = 1.62_real12
+       mass_ = 88.906_real32
+       charge_ = 39.0_real32
+       radius_ = 1.62_real32
     case('Zr')
-       mass_ = 91.224_real12
-       charge_ = 40.0_real12
-       radius_ = 1.45_real12
+       mass_ = 91.224_real32
+       charge_ = 40.0_real32
+       radius_ = 1.45_real32
     case('Nb')
-       mass_ = 92.906_real12
-       charge_ = 41.0_real12
-       radius_ = 1.34_real12
+       mass_ = 92.906_real32
+       charge_ = 41.0_real32
+       radius_ = 1.34_real32
     case('Mo')
-       mass_ = 95.95_real12
-       charge_ = 42.0_real12
-       radius_ = 1.3_real12
+       mass_ = 95.95_real32
+       charge_ = 42.0_real32
+       radius_ = 1.3_real32
     case('Tc')
-       mass_ = 98.0_real12
-       charge_ = 43.0_real12
-       radius_ = 1.27_real12
+       mass_ = 98.0_real32
+       charge_ = 43.0_real32
+       radius_ = 1.27_real32
     case('Ru')
-       mass_ = 101.07_real12
-       charge_ = 44.0_real12
-       radius_ = 1.25_real12
+       mass_ = 101.07_real32
+       charge_ = 44.0_real32
+       radius_ = 1.25_real32
     case('Rh')
-       mass_ = 102.91_real12
-       charge_ = 45.0_real12
-       radius_ = 1.25_real12
+       mass_ = 102.91_real32
+       charge_ = 45.0_real32
+       radius_ = 1.25_real32
     case('Pd')
-       mass_ = 106.42_real12
-       charge_ = 46.0_real12
-       radius_ = 1.28_real12
+       mass_ = 106.42_real32
+       charge_ = 46.0_real32
+       radius_ = 1.28_real32
     case('Ag')
-       mass_ = 107.87_real12
-       charge_ = 47.0_real12
-       radius_ = 1.34_real12
+       mass_ = 107.87_real32
+       charge_ = 47.0_real32
+       radius_ = 1.34_real32
     case('Cd')
-       mass_ = 112.41_real12
-       charge_ = 48.0_real12
-       radius_ = 1.48_real12
+       mass_ = 112.41_real32
+       charge_ = 48.0_real32
+       radius_ = 1.48_real32
     case('In')
-       mass_ = 114.82_real12
-       charge_ = 49.0_real12
-       radius_ = 1.44_real12
+       mass_ = 114.82_real32
+       charge_ = 49.0_real32
+       radius_ = 1.44_real32
     case('Sn')
-       mass_ = 118.71_real12
-       charge_ = 50.0_real12
-       radius_ = 1.41_real12
+       mass_ = 118.71_real32
+       charge_ = 50.0_real32
+       radius_ = 1.41_real32
     case('Sb')
-       mass_ = 121.76_real12
-       charge_ = 51.0_real12
-       radius_ = 1.38_real12
+       mass_ = 121.76_real32
+       charge_ = 51.0_real32
+       radius_ = 1.38_real32
     case('Te')
-       mass_ = 127.6_real12
-       charge_ = 52.0_real12
-       radius_ = 1.35_real12
+       mass_ = 127.6_real32
+       charge_ = 52.0_real32
+       radius_ = 1.35_real32
     case('I')
-       mass_ = 126.9_real12
-       charge_ = 53.0_real12
-       radius_ = 1.33_real12
+       mass_ = 126.9_real32
+       charge_ = 53.0_real32
+       radius_ = 1.33_real32
     case('Xe')
-       mass_ = 131.29_real12
-       charge_ = 54.0_real12
-       radius_ = 1.31_real12
+       mass_ = 131.29_real32
+       charge_ = 54.0_real32
+       radius_ = 1.31_real32
     case('Cs')
-       mass_ = 132.91_real12
-       charge_ = 55.0_real12
-       radius_ = 2.35_real12
+       mass_ = 132.91_real32
+       charge_ = 55.0_real32
+       radius_ = 2.35_real32
     case('Ba')
-       mass_ = 137.33_real12
-       charge_ = 56.0_real12
-       radius_ = 1.98_real12
+       mass_ = 137.33_real32
+       charge_ = 56.0_real32
+       radius_ = 1.98_real32
     case('La')
-       mass_ = 138.91_real12
-       charge_ = 57.0_real12
-       radius_ = 1.69_real12
+       mass_ = 138.91_real32
+       charge_ = 57.0_real32
+       radius_ = 1.69_real32
     case('Ce')
-       mass_ = 140.12_real12
-       charge_ = 58.0_real12
-       radius_ = 1.65_real12
+       mass_ = 140.12_real32
+       charge_ = 58.0_real32
+       radius_ = 1.65_real32
     case('Pr')
-       mass_ = 140.91_real12
-       charge_ = 59.0_real12
-       radius_ = 1.65_real12
+       mass_ = 140.91_real32
+       charge_ = 59.0_real32
+       radius_ = 1.65_real32
     case('Nd')
-       mass_ = 144.24_real12
-       charge_ = 60.0_real12
-       radius_ = 1.64_real12
+       mass_ = 144.24_real32
+       charge_ = 60.0_real32
+       radius_ = 1.64_real32
     case('Pm')
-       mass_ = 145.0_real12
-       charge_ = 61.0_real12
-       radius_ = 1.63_real12
+       mass_ = 145.0_real32
+       charge_ = 61.0_real32
+       radius_ = 1.63_real32
     case('Sm')
-       mass_ = 150.36_real12
-       charge_ = 62.0_real12
-       radius_ = 1.62_real12
+       mass_ = 150.36_real32
+       charge_ = 62.0_real32
+       radius_ = 1.62_real32
     case('Eu')
-       mass_ = 152.0_real12
-       charge_ = 63.0_real12
-       radius_ = 1.85_real12
+       mass_ = 152.0_real32
+       charge_ = 63.0_real32
+       radius_ = 1.85_real32
     case('Gd')
-       mass_ = 157.25_real12
-       charge_ = 64.0_real12
-       radius_ = 1.61_real12
+       mass_ = 157.25_real32
+       charge_ = 64.0_real32
+       radius_ = 1.61_real32
     case('Tb')
-       mass_ = 158.93_real12
-       charge_ = 65.0_real12
-       radius_ = 1.59_real12
+       mass_ = 158.93_real32
+       charge_ = 65.0_real32
+       radius_ = 1.59_real32
     case('Dy')
-       mass_ = 162.5_real12
-       charge_ = 66.0_real12
-       radius_ = 1.59_real12
+       mass_ = 162.5_real32
+       charge_ = 66.0_real32
+       radius_ = 1.59_real32
     case('Ho')
-       mass_ = 164.93_real12
-       charge_ = 67.0_real12
-       radius_ = 1.58_real12
+       mass_ = 164.93_real32
+       charge_ = 67.0_real32
+       radius_ = 1.58_real32
     case('Er')
-       mass_ = 167.26_real12
-       charge_ = 68.0_real12
-       radius_ = 1.57_real12
+       mass_ = 167.26_real32
+       charge_ = 68.0_real32
+       radius_ = 1.57_real32
     case('Tm')
-       mass_ = 168.93_real12
-       charge_ = 69.0_real12
-       radius_ = 1.56_real12
+       mass_ = 168.93_real32
+       charge_ = 69.0_real32
+       radius_ = 1.56_real32
     case('Yb')
-       mass_ = 173.05_real12
-       charge_ = 70.0_real12
-       radius_ = 1.74_real12
+       mass_ = 173.05_real32
+       charge_ = 70.0_real32
+       radius_ = 1.74_real32
     case('Lu')
-       mass_ = 174.97_real12
-       charge_ = 71.0_real12
-       radius_ = 1.56_real12
+       mass_ = 174.97_real32
+       charge_ = 71.0_real32
+       radius_ = 1.56_real32
     case('Hf')
-       mass_ = 178.49_real12
-       charge_ = 72.0_real12
-       radius_ = 1.44_real12
+       mass_ = 178.49_real32
+       charge_ = 72.0_real32
+       radius_ = 1.44_real32
     case('Ta')
-       mass_ = 180.95_real12
-       charge_ = 73.0_real12
-       radius_ = 1.34_real12
+       mass_ = 180.95_real32
+       charge_ = 73.0_real32
+       radius_ = 1.34_real32
     case('W')
-       mass_ = 183.84_real12
-       charge_ = 74.0_real12
-       radius_ = 1.3_real12
+       mass_ = 183.84_real32
+       charge_ = 74.0_real32
+       radius_ = 1.3_real32
     case('Re')
-       mass_ = 186.21_real12
-       charge_ = 75.0_real12
-       radius_ = 1.28_real12
+       mass_ = 186.21_real32
+       charge_ = 75.0_real32
+       radius_ = 1.28_real32
     case('Os')
-       mass_ = 190.23_real12
-       charge_ = 76.0_real12
-       radius_ = 1.26_real12
+       mass_ = 190.23_real32
+       charge_ = 76.0_real32
+       radius_ = 1.26_real32
     case('Ir')
-       mass_ = 192.22_real12
-       charge_ = 77.0_real12
-       radius_ = 1.27_real12
+       mass_ = 192.22_real32
+       charge_ = 77.0_real32
+       radius_ = 1.27_real32
     case('Pt')
-       mass_ = 195.08_real12
-       charge_ = 78.0_real12
-       radius_ = 1.3_real12
+       mass_ = 195.08_real32
+       charge_ = 78.0_real32
+       radius_ = 1.3_real32
     case('Au')
-       mass_ = 196.97_real12
-       charge_ = 79.0_real12
-       radius_ = 1.34_real12
+       mass_ = 196.97_real32
+       charge_ = 79.0_real32
+       radius_ = 1.34_real32
     case('Hg')
-       mass_ = 200.59_real12
-       charge_ = 80.0_real12
-       radius_ = 1.49_real12
+       mass_ = 200.59_real32
+       charge_ = 80.0_real32
+       radius_ = 1.49_real32
     case('Tl')
-       mass_ = 204.38_real12
-       charge_ = 81.0_real12
-       radius_ = 1.48_real12
+       mass_ = 204.38_real32
+       charge_ = 81.0_real32
+       radius_ = 1.48_real32
     case('Pb')
-       mass_ = 207.2_real12
-       charge_ = 82.0_real12
-       radius_ = 1.47_real12
+       mass_ = 207.2_real32
+       charge_ = 82.0_real32
+       radius_ = 1.47_real32
     case('Bi')
-       mass_ = 208.98_real12
-       charge_ = 83.0_real12
-       radius_ = 1.46_real12
+       mass_ = 208.98_real32
+       charge_ = 83.0_real32
+       radius_ = 1.46_real32
     case('Po')
-       mass_ = 209.0_real12
-       charge_ = 84.0_real12
-       radius_ = 1.45_real12
+       mass_ = 209.0_real32
+       charge_ = 84.0_real32
+       radius_ = 1.45_real32
     case('At')
-       mass_ = 210.0_real12
-       charge_ = 85.0_real12
-       radius_ = 1.44_real12
+       mass_ = 210.0_real32
+       charge_ = 85.0_real32
+       radius_ = 1.44_real32
     case('Rn')
-       mass_ = 222.0_real12
-       charge_ = 86.0_real12
-       radius_ = 1.43_real12
+       mass_ = 222.0_real32
+       charge_ = 86.0_real32
+       radius_ = 1.43_real32
     case('Fr')
-       mass_ = 223.0_real12
-       charge_ = 87.0_real12
-       radius_ = 2.6_real12
+       mass_ = 223.0_real32
+       charge_ = 87.0_real32
+       radius_ = 2.6_real32
     case('Ra')
-       mass_ = 226.0_real12
-       charge_ = 88.0_real12
-       radius_ = 2.21_real12
+       mass_ = 226.0_real32
+       charge_ = 88.0_real32
+       radius_ = 2.21_real32
     case('Ac')
-       mass_ = 227.0_real12
-       charge_ = 89.0_real12
-       radius_ = 1.86_real12
+       mass_ = 227.0_real32
+       charge_ = 89.0_real32
+       radius_ = 1.86_real32
     case('Th')
-       mass_ = 232.04_real12
-       charge_ = 90.0_real12
-       radius_ = 1.75_real12
+       mass_ = 232.04_real32
+       charge_ = 90.0_real32
+       radius_ = 1.75_real32
     case('Pa')
-       mass_ = 231.04_real12
-       charge_ = 91.0_real12
-       radius_ = 1.61_real12
+       mass_ = 231.04_real32
+       charge_ = 91.0_real32
+       radius_ = 1.61_real32
     case('U')
-       mass_ = 238.03_real12
-       charge_ = 92.0_real12
-       radius_ = 1.58_real12
+       mass_ = 238.03_real32
+       charge_ = 92.0_real32
+       radius_ = 1.58_real32
     case('Np')
-       mass_ = 237.0_real12
-       charge_ = 93.0_real12
-       radius_ = 1.55_real12
+       mass_ = 237.0_real32
+       charge_ = 93.0_real32
+       radius_ = 1.55_real32
     case('Pu')
-       mass_ = 244.0_real12
-       charge_ = 94.0_real12
-       radius_ = 1.53_real12
+       mass_ = 244.0_real32
+       charge_ = 94.0_real32
+       radius_ = 1.53_real32
     case('Am')
-       mass_ = 243.0_real12
-       charge_ = 95.0_real12
-       radius_ = 1.51_real12
+       mass_ = 243.0_real32
+       charge_ = 95.0_real32
+       radius_ = 1.51_real32
     case('Cm')
-       mass_ = 247.0_real12
-       charge_ = 96.0_real12
-       radius_ = 1.69_real12
+       mass_ = 247.0_real32
+       charge_ = 96.0_real32
+       radius_ = 1.69_real32
     case('Bk')
-       mass_ = 247.0_real12
-       charge_ = 97.0_real12
-       radius_ = 1.48_real12
+       mass_ = 247.0_real32
+       charge_ = 97.0_real32
+       radius_ = 1.48_real32
     case('Cf')
-       mass_ = 251.0_real12
-       charge_ = 98.0_real12
-       radius_ = 1.47_real12
+       mass_ = 251.0_real32
+       charge_ = 98.0_real32
+       radius_ = 1.47_real32
     case('Es')
-       mass_ = 252.0_real12
-       charge_ = 99.0_real12
-       radius_ = 1.46_real12
+       mass_ = 252.0_real32
+       charge_ = 99.0_real32
+       radius_ = 1.46_real32
     case('Fm')
-       mass_ = 257.0_real12
-       charge_ = 100.0_real12
-       radius_ = 1.45_real12
+       mass_ = 257.0_real32
+       charge_ = 100.0_real32
+       radius_ = 1.45_real32
     case('Md')
-       mass_ = 258.0_real12
-       charge_ = 101.0_real12
-       radius_ = 1.44_real12
+       mass_ = 258.0_real32
+       charge_ = 101.0_real32
+       radius_ = 1.44_real32
     case('No')
-       mass_ = 259.0_real12
-       charge_ = 102.0_real12
-       radius_ = 1.43_real12
+       mass_ = 259.0_real32
+       charge_ = 102.0_real32
+       radius_ = 1.43_real32
     case('Lr')
-       mass_ = 262.0_real12
-       charge_ = 103.0_real12
-       radius_ = 1.62_real12
+       mass_ = 262.0_real32
+       charge_ = 103.0_real32
+       radius_ = 1.62_real32
     case('Rf')
-       mass_ = 267.0_real12
-       charge_ = 104.0_real12
-       radius_ = 1.57_real12
+       mass_ = 267.0_real32
+       charge_ = 104.0_real32
+       radius_ = 1.57_real32
     case('Db')
-       mass_ = 270.0_real12
-       charge_ = 105.0_real12
-       radius_ = 1.49_real12
+       mass_ = 270.0_real32
+       charge_ = 105.0_real32
+       radius_ = 1.49_real32
     case('Sg')
-       mass_ = 271.0_real12
-       charge_ = 106.0_real12
-       radius_ = 1.43_real12
+       mass_ = 271.0_real32
+       charge_ = 106.0_real32
+       radius_ = 1.43_real32
     case('Bh')
-       mass_ = 270.0_real12
-       charge_ = 107.0_real12
-       radius_ = 1.41_real12
+       mass_ = 270.0_real32
+       charge_ = 107.0_real32
+       radius_ = 1.41_real32
     case('Hs')
-       mass_ = 277.0_real12
-       charge_ = 108.0_real12
-       radius_ = 1.34_real12
+       mass_ = 277.0_real32
+       charge_ = 108.0_real32
+       radius_ = 1.34_real32
     case('Mt')
-       mass_ = 276.0_real12
-       charge_ = 109.0_real12
-       radius_ = 1.29_real12
+       mass_ = 276.0_real32
+       charge_ = 109.0_real32
+       radius_ = 1.29_real32
     case('Ds')
-       mass_ = 281.0_real12
-       charge_ = 110.0_real12
-       radius_ = 1.28_real12
+       mass_ = 281.0_real32
+       charge_ = 110.0_real32
+       radius_ = 1.28_real32
     case('Rg')
-       mass_ = 280.0_real12
-       charge_ = 111.0_real12
-       radius_ = 1.21_real12
+       mass_ = 280.0_real32
+       charge_ = 111.0_real32
+       radius_ = 1.21_real32
     case('Cn')
-       mass_ = 285.0_real12
-       charge_ = 112.0_real12
-       radius_ = 1.22_real12
+       mass_ = 285.0_real32
+       charge_ = 112.0_real32
+       radius_ = 1.22_real32
     case('Nh')
-       mass_ = 284.0_real12
-       charge_ = 113.0_real12
-       radius_ = 1.21_real12
+       mass_ = 284.0_real32
+       charge_ = 113.0_real32
+       radius_ = 1.21_real32
     case('Fl')
-       mass_ = 289.0_real12
-       charge_ = 114.0_real12
-       radius_ = 1.21_real12
+       mass_ = 289.0_real32
+       charge_ = 114.0_real32
+       radius_ = 1.21_real32
     case('Mc')
-       mass_ = 288.0_real12
-       charge_ = 115.0_real12
-       radius_ = 1.21_real12
+       mass_ = 288.0_real32
+       charge_ = 115.0_real32
+       radius_ = 1.21_real32
     case('Lv')
-       mass_ = 293.0_real12
-       charge_ = 116.0_real12
-       radius_ = 1.21_real12
+       mass_ = 293.0_real32
+       charge_ = 116.0_real32
+       radius_ = 1.21_real32
     case('Ts')
-       mass_ = 294.0_real12
-       charge_ = 117.0_real12
-       radius_ = 1.21_real12
+       mass_ = 294.0_real32
+       charge_ = 117.0_real32
+       radius_ = 1.21_real32
     case('Og')
-       mass_ = 294.0_real12
-       charge_ = 118.0_real12
-       radius_ = 1.21_real12
+       mass_ = 294.0_real32
+       charge_ = 118.0_real32
+       radius_ = 1.21_real32
     case default
        ! handle unknown element
-       mass_ = 0.0_real12
-       charge_ = 0.0_real12
-       radius_ = 0.0_real12
+       mass_ = 0.0_real32
+       charge_ = 0.0_real32
+       radius_ = 0.0_real32
     end select
 
     !---------------------------------------------------------------------------
diff --git a/src/fortran/raffle.f90 b/src/fortran/raffle.f90
index cd15338a..845b988c 100644
--- a/src/fortran/raffle.f90
+++ b/src/fortran/raffle.f90
@@ -1,12 +1,12 @@
 module raffle
-  use raffle__constants, only: real12
+  use raffle__constants, only: real32
   use generator, only: raffle_generator_type
   use raffle__distribs_container, only: distribs_container_type
   implicit none
 
 
   private
-  public :: real12
+  public :: real32
   public :: distribs_container_type
   public :: raffle_generator_type
 
diff --git a/src/raffle/raffle.py b/src/raffle/raffle.py
index 737e7ee5..6acfbfc5 100644
--- a/src/raffle/raffle.py
+++ b/src/raffle/raffle.py
@@ -66,7 +66,7 @@ def __del__(self):
         @property
         def atom(self):
             """
-            Element atom ftype=real(real12) pytype=float
+            Element atom ftype=real(real32) pytype=float
             
             
             Defined at ../src/lib/mod_rw_geom.f90 line 27
@@ -90,7 +90,7 @@ def atom(self, atom):
         @property
         def mass(self):
             """
-            Element mass ftype=real(real12) pytype=float
+            Element mass ftype=real(real32) pytype=float
             
             
             Defined at ../src/lib/mod_rw_geom.f90 line 28
@@ -105,7 +105,7 @@ def mass(self, mass):
         @property
         def charge(self):
             """
-            Element charge ftype=real(real12) pytype=float
+            Element charge ftype=real(real32) pytype=float
             
             
             Defined at ../src/lib/mod_rw_geom.f90 line 29
@@ -116,7 +116,7 @@ def charge(self):
         @property
         def radius(self):
             """
-            Element radius ftype=real(real12) pytype=float
+            Element radius ftype=real(real32) pytype=float
             
             
             Defined at ../src/lib/mod_rw_geom.f90 line 29
@@ -364,7 +364,7 @@ def natom(self, natom):
         @property
         def energy(self):
             """
-            Element energy ftype=real(real12) pytype=float
+            Element energy ftype=real(real32) pytype=float
             
             
             Defined at ../src/lib/mod_rw_geom.f90 line 38
@@ -379,7 +379,7 @@ def energy(self, energy):
         @property
         def lat(self):
             """
-            Element lat ftype=real(real12) pytype=float
+            Element lat ftype=real(real32) pytype=float
             
             
             Defined at ../src/lib/mod_rw_geom.f90 line 38
@@ -1225,7 +1225,7 @@ def num_evaluated_allocated(self, num_evaluated_allocated):
         @property
         def kBT(self):
             """
-            Element kBT ftype=real(real12) pytype=float
+            Element kBT ftype=real(real32) pytype=float
             
             
             Defined at ../fortran/lib/mod_distribs_container.f90 \
@@ -1284,7 +1284,7 @@ def nbins(self, nbins):
         @property
         def sigma(self):
             """
-            Element sigma ftype=real(real12) pytype=float
+            Element sigma ftype=real(real32) pytype=float
             
             
             Defined at ../fortran/lib/mod_distribs_container.f90 \
@@ -1309,7 +1309,7 @@ def sigma(self, sigma):
         @property
         def width(self):
             """
-            Element width ftype=real(real12) pytype=float
+            Element width ftype=real(real32) pytype=float
             
             
             Defined at ../fortran/lib/mod_distribs_container.f90 \
@@ -1334,7 +1334,7 @@ def width(self, width):
         @property
         def cutoff_min(self):
             """
-            Element cutoff_min ftype=real(real12) pytype=float
+            Element cutoff_min ftype=real(real32) pytype=float
             
             
             Defined at ../fortran/lib/mod_distribs_container.f90 \
@@ -1359,7 +1359,7 @@ def cutoff_min(self, cutoff_min):
         @property
         def cutoff_max(self):
             """
-            Element cutoff_max ftype=real(real12) pytype=float
+            Element cutoff_max ftype=real(real32) pytype=float
             
             
             Defined at ../fortran/lib/mod_distribs_container.f90 \
@@ -1384,7 +1384,7 @@ def cutoff_max(self, cutoff_max):
         @property
         def radius_distance_tol(self):
             """
-            Element radius_distance_tol ftype=real(real12) pytype=float
+            Element radius_distance_tol ftype=real(real32) pytype=float
             
             
             Defined at ../fortran/lib/mod_distribs_container.f90 \
@@ -1970,7 +1970,7 @@ def grid_offset(self, grid_offset):
         @property
         def grid_spacing(self):
             """
-            Element grid_spacing ftype=real(real12) pytype=float
+            Element grid_spacing ftype=real(real32) pytype=float
             
             
             Defined at ../fortran/lib/mod_generator.f90 line \
@@ -2031,7 +2031,7 @@ def max_attempts(self, max_attempts):
         @property
         def method_probab(self):
             """
-            Element method_probab ftype=real(real12) pytype=float
+            Element method_probab ftype=real(real32) pytype=float
             
             
             Defined at ../src/lib/mod_generator.f90 line \
diff --git a/test/test_atom_adder.f90 b/test/test_atom_adder.f90
index 612ebbc9..435d502c 100644
--- a/test/test_atom_adder.f90
+++ b/test/test_atom_adder.f90
@@ -2,7 +2,7 @@ program test_atom_adder
   use raffle__error_handling
   use add_atom
   use raffle__distribs_container, only: distribs_container_type
-  use raffle__constants, only: real12
+  use raffle__constants, only: real32
   use raffle__rw_geom, only: basis_type
   use extended_geom, only: extended_basis_type
   implicit none
@@ -18,12 +18,12 @@ program test_atom_adder
   basis%spec(1)%name = 'C'
   basis%spec(1)%num = 2
   allocate(basis%spec(1)%atom(basis%spec(1)%num,3))
-  basis%spec(1)%atom(1,:) = [0.0_real12, 0.0_real12, 0.0_real12]
-  basis%spec(1)%atom(2,:) = [0.5_real12, 0.5_real12, 0.5_real12]
-  basis%lat = 0.0_real12
-  basis%lat(1,1) = 5.0_real12
-  basis%lat(2,2) = 5.0_real12
-  basis%lat(3,3) = 5.0_real12
+  basis%spec(1)%atom(1,:) = [0.0_real32, 0.0_real32, 0.0_real32]
+  basis%spec(1)%atom(2,:) = [0.5_real32, 0.5_real32, 0.5_real32]
+  basis%lat = 0.0_real32
+  basis%lat(1,1) = 5.0_real32
+  basis%lat(2,2) = 5.0_real32
+  basis%lat(3,3) = 5.0_real32
 
 
   call test_get_gridpoints_and_viability(basis, success)
@@ -54,19 +54,19 @@ subroutine test_get_gridpoints_and_viability(basis, success)
     type(distribs_container_type) :: distribs_container
     integer, dimension(3) :: grid
     integer, dimension(:,:), allocatable :: atom_ignore_list
-    real(real12), dimension(:), allocatable :: radius_list
-    real(real12) :: lowtol
-    real(real12), dimension(:,:), allocatable :: points
-    real(real12), dimension(3) :: grid_offset
+    real(real32), dimension(:), allocatable :: radius_list
+    real(real32) :: lowtol
+    real(real32), dimension(:,:), allocatable :: points
+    real(real32), dimension(3) :: grid_offset
 
     ! Initialise test data
     grid = [10, 10, 10]
     allocate(atom_ignore_list(1, 2))  ! No atoms to ignore
     atom_ignore_list(1,:) = [1,2]
     allocate(radius_list(1))
-    radius_list = 1.0_real12
-    lowtol = 0.5_real12
-    grid_offset = [0.5_real12, 0.5_real12, 0.5_real12]
+    radius_list = 1.0_real32
+    lowtol = 0.5_real32
+    grid_offset = [0.5_real32, 0.5_real32, 0.5_real32]
 
     ! Initialise basis
     call basis_copy%copy(basis)
@@ -78,7 +78,7 @@ subroutine test_get_gridpoints_and_viability(basis, success)
     ! Initialise gvector container
     call distribs_container%set_element_energies( &
          [basis%spec(:)%name], &
-         [ ( 0.0_real12, i = 1, basis%nspec ) ] &
+         [ ( 0.0_real32, i = 1, basis%nspec ) ] &
     )
     call distribs_container%create([basis])
 
@@ -120,19 +120,19 @@ subroutine test_update_gridpoints_and_viability(basis, success)
     type(distribs_container_type) :: distribs_container
     integer, dimension(3) :: grid
     integer, dimension(:,:), allocatable :: atom_ignore_list
-    real(real12), dimension(:), allocatable :: radius_list
-    real(real12) :: lowtol
-    real(real12), dimension(:,:), allocatable :: points
-    real(real12), dimension(3) :: grid_offset
+    real(real32), dimension(:), allocatable :: radius_list
+    real(real32) :: lowtol
+    real(real32), dimension(:,:), allocatable :: points
+    real(real32), dimension(3) :: grid_offset
 
     ! Initialise test data
     grid = [10, 10, 10]
     allocate(atom_ignore_list(1, 2))  ! No atoms to ignore
     atom_ignore_list(1,:) = [1,2]
     allocate(radius_list(1))
-    radius_list = 1.0_real12 !!! NO!!! USING CARBON RADIUS
-    lowtol = 0.5_real12
-    grid_offset = [0.5_real12, 0.5_real12, 0.5_real12]
+    radius_list = 1.0_real32 !!! NO!!! USING CARBON RADIUS
+    lowtol = 0.5_real32
+    grid_offset = [0.5_real32, 0.5_real32, 0.5_real32]
 
     ! Initialise basis
     call basis_copy%copy(basis)
@@ -144,7 +144,7 @@ subroutine test_update_gridpoints_and_viability(basis, success)
     ! Initialise gvector container
     call distribs_container%set_element_energies( &
          [basis%spec(:)%name], &
-         [ ( 0.0_real12, i = 1, basis%nspec ) ] &
+         [ ( 0.0_real32, i = 1, basis%nspec ) ] &
     )
     call distribs_container%create([basis])
 
@@ -185,7 +185,7 @@ subroutine test_update_gridpoints_and_viability(basis, success)
     )
 
     ! Call the update subroutine
-    distribs_container%radius_distance_tol(1) = 100._real12
+    distribs_container%radius_distance_tol(1) = 100._real32
     call update_gridpoints_and_viability( &
          points, distribs_container, basis_copy, &
          [1], &
@@ -208,16 +208,16 @@ subroutine test_add_atom_void(basis, success)
     type(extended_basis_type) :: basis_copy
     logical :: viable
     integer, dimension(3) :: grid
-    real(real12), dimension(3) :: grid_offset
-    real(real12), dimension(3) :: point
+    real(real32), dimension(3) :: grid_offset
+    real(real32), dimension(3) :: point
     integer, dimension(:,:), allocatable :: atom_ignore_list
-    real(real12), dimension(3) :: tolerance
+    real(real32), dimension(3) :: tolerance
 
     ! Initialise test data
     grid = [10, 10, 10]
     allocate(atom_ignore_list(1, 2))  ! No atoms to ignore
     atom_ignore_list(1,:) = [1,2]
-    grid_offset = [0.5_real12, 0.5_real12, 0.5_real12]
+    grid_offset = [0.5_real32, 0.5_real32, 0.5_real32]
 
     ! Initialise basis
     call basis_copy%copy(basis)
@@ -233,11 +233,11 @@ subroutine test_add_atom_void(basis, success)
     call assert(viable, "No viable gridpoints found.", success)
 
     do i = 1, 3
-       tolerance(i) = 1._real12 / real(grid(i),real12) / 2._real12
+       tolerance(i) = 1._real32 / real(grid(i),real32) / 2._real32
     end do
     ! Check point is correct
     call assert( &
-         all( abs( point - 0.5_real12) .lt. tolerance + 1.E-6_real12 ), &
+         all( abs( point - 0.5_real32) .lt. tolerance + 1.E-6_real32 ), &
          "Incorrect gridpoint found.", &
          success &
     )
diff --git a/test/test_distribs_container.f90 b/test/test_distribs_container.f90
index 0939a676..ad78eb54 100644
--- a/test/test_distribs_container.f90
+++ b/test/test_distribs_container.f90
@@ -2,7 +2,7 @@ program test_distribs_container
   use raffle__error_handling, only: test_error_handling
   use raffle__distribs_container, only: &
        distribs_container_type
-  use raffle__constants, only: real12, pi
+  use raffle__constants, only: real32, pi
   use raffle__rw_geom, only: basis_type
   implicit none
 
@@ -116,15 +116,15 @@ subroutine test_init_distribs_container(success)
     character(len=10) :: test_name
 
     integer, dimension(3) :: nbins
-    real(real12), dimension(3) :: width, sigma, cutoff_min, cutoff_max
+    real(real32), dimension(3) :: width, sigma, cutoff_min, cutoff_max
 
     ! Test case 1: Default initialisation
     distribs_container = distribs_container_type()
     nbins = [-1, -1, -1]
-    width = [0.025_real12, pi/64._real12, pi/64._real12]
-    sigma = [0.1_real12, 0.1_real12, 0.1_real12]
-    cutoff_min = [0.5_real12, 0._real12, 0._real12]
-    cutoff_max = [6._real12, pi, pi]
+    width = [0.025_real32, pi/64._real32, pi/64._real32]
+    sigma = [0.1_real32, 0.1_real32, 0.1_real32]
+    cutoff_min = [0.5_real32, 0._real32, 0._real32]
+    cutoff_max = [6._real32, pi, pi]
     test_name = "Default"
 
     do i = 1, 2
@@ -134,25 +134,25 @@ subroutine test_init_distribs_container(success)
             success &
        )
        call assert( &
-            all( abs( distribs_container%width - width ) .lt. 1.E-6_real12 ), &
+            all( abs( distribs_container%width - width ) .lt. 1.E-6_real32 ), &
             trim(test_name)//" width initialisation failed", &
             success &
        )
        call assert( &
-            all( abs( distribs_container%sigma - sigma ) .lt. 1.E-6_real12 ), &
+            all( abs( distribs_container%sigma - sigma ) .lt. 1.E-6_real32 ), &
             trim(test_name)//" sigma initialisation failed", &
             success &
        )
        call assert( &
             all( abs( distribs_container%cutoff_min - cutoff_min ) .lt. &
-                 1.E-6_real12 &
+                 1.E-6_real32 &
             ), &
             trim(test_name)//" cutoff_min initialisation failed", &
             success &
        )
        call assert( &
             all( abs( distribs_container%cutoff_max - cutoff_max ) .lt. &
-                 1.E-6_real12 &
+                 1.E-6_real32 &
             ), &
             trim(test_name)//" cutoff_max initialisation failed", &
             success &
@@ -161,10 +161,10 @@ subroutine test_init_distribs_container(success)
        if(i.eq.2) exit
        ! Test case 2: Custom initialisation
        nbins = [10, 20, 30]
-       width = [0.05_real12, 0.1_real12, 0.15_real12]
-       sigma = [0.2_real12, 0.3_real12, 0.4_real12]
-       cutoff_min = [1.0_real12, 2.0_real12, 3.0_real12]
-       cutoff_max = [5.0_real12, 6.0_real12, 7.0_real12]
+       width = [0.05_real32, 0.1_real32, 0.15_real32]
+       sigma = [0.2_real32, 0.3_real32, 0.4_real32]
+       cutoff_min = [1.0_real32, 2.0_real32, 3.0_real32]
+       cutoff_max = [5.0_real32, 6.0_real32, 7.0_real32]
        distribs_container = distribs_container_type( &
             nbins=nbins,  &
             width=width,  &
@@ -176,8 +176,8 @@ subroutine test_init_distribs_container(success)
     end do
 
     write(*,*) "Testing distribs_container_type initialisation error handling"
-    cutoff_min = [6.0_real12, 6.0_real12, 6.0_real12]
-    cutoff_max = [1.0_real12, 1.0_real12, 1.0_real12]
+    cutoff_min = [6.0_real32, 6.0_real32, 6.0_real32]
+    cutoff_max = [1.0_real32, 1.0_real32, 1.0_real32]
     distribs_container = distribs_container_type( &
          cutoff_min=cutoff_min,  &
          cutoff_max=cutoff_max &
@@ -191,17 +191,17 @@ subroutine test_set_width(success)
     logical, intent(inout) :: success
 
     type(distribs_container_type) :: distribs_container
-    real(real12), dimension(3) :: width
+    real(real32), dimension(3) :: width
 
     ! Initialise test data
-    width = [0.05_real12, 0.1_real12, 0.15_real12]
+    width = [0.05_real32, 0.1_real32, 0.15_real32]
 
     ! Call the subroutine to set the width
     call distribs_container%set_width(width)
 
     ! Check if the width was set correctly
     call assert( &
-         all( abs( distribs_container%width - width ) .lt. 1.E-6_real12 ), &
+         all( abs( distribs_container%width - width ) .lt. 1.E-6_real32 ), &
          "Width was not set correctly", &
          success &
     )
@@ -213,17 +213,17 @@ subroutine test_set_sigma(success)
     logical, intent(inout) :: success
 
     type(distribs_container_type) :: distribs_container
-    real(real12), dimension(3) :: sigma
+    real(real32), dimension(3) :: sigma
 
     ! Initialise test data
-    sigma = [0.05_real12, 0.1_real12, 0.15_real12]
+    sigma = [0.05_real32, 0.1_real32, 0.15_real32]
 
     ! Call the subroutine to set the width
     call distribs_container%set_sigma(sigma)
 
     ! Check if the width was set correctly
     call assert( &
-         all( abs( distribs_container%sigma - sigma ) .lt. 1.E-6_real12 ), &
+         all( abs( distribs_container%sigma - sigma ) .lt. 1.E-6_real32 ), &
          "Sigma was not set correctly", &
          success &
     )
@@ -235,10 +235,10 @@ subroutine test_set_cutoff_min(success)
     logical, intent(inout) :: success
 
     type(distribs_container_type) :: distribs_container
-    real(real12), dimension(3) :: cutoff_min
+    real(real32), dimension(3) :: cutoff_min
 
     ! Initialise test data
-    cutoff_min = [0.5_real12, 0.5_real12, 0.5_real12]
+    cutoff_min = [0.5_real32, 0.5_real32, 0.5_real32]
 
     ! Call the subroutine to set the cutoff_min
     call distribs_container%set_cutoff_min(cutoff_min)
@@ -246,7 +246,7 @@ subroutine test_set_cutoff_min(success)
     ! Check if the cutoff_min was set correctly
     call assert( &
          all( abs( distribs_container%cutoff_min - cutoff_min ) .lt. &
-              1.E-6_real12 &
+              1.E-6_real32 &
          ), &
          "Cutoff_min was not set correctly", &
          success &
@@ -259,10 +259,10 @@ subroutine test_set_cutoff_max(success)
     logical, intent(inout) :: success
 
     type(distribs_container_type) :: distribs_container
-    real(real12), dimension(3) :: cutoff_max
+    real(real32), dimension(3) :: cutoff_max
 
     ! Initialise test data
-    cutoff_max = [6.0_real12, 6.0_real12, 6.0_real12]
+    cutoff_max = [6.0_real32, 6.0_real32, 6.0_real32]
 
     ! Call the subroutine to set the cutoff_max
     call distribs_container%set_cutoff_max(cutoff_max)
@@ -270,7 +270,7 @@ subroutine test_set_cutoff_max(success)
     ! Check if the cutoff_max was set correctly
     call assert( &
          all( abs( distribs_container%cutoff_max - cutoff_max ) .lt. &
-              1.E-6_real12 &
+              1.E-6_real32 &
          ), &
          "Cutoff_max was not set correctly", &
          success &
@@ -283,10 +283,10 @@ subroutine test_set_radius_distance_tol(success)
     logical, intent(inout) :: success
 
     type(distribs_container_type) :: distribs_container
-    real(real12), dimension(4) :: radius_distance_tol
+    real(real32), dimension(4) :: radius_distance_tol
 
     ! Initialise test data
-    radius_distance_tol = [1.5_real12, 2.5_real12, 3.0_real12, 6.0_real12]
+    radius_distance_tol = [1.5_real32, 2.5_real32, 3.0_real32, 6.0_real32]
 
     ! Call the subroutine to set the radius_distance_tol
     call distribs_container%set_radius_distance_tol(radius_distance_tol)
@@ -296,7 +296,7 @@ subroutine test_set_radius_distance_tol(success)
          all( &
               abs( &
                    distribs_container%radius_distance_tol - radius_distance_tol &
-              ) .lt. 1.E-6_real12 &
+              ) .lt. 1.E-6_real32 &
          ), &
          "Radius_distance_tol was not set correctly", &
          success &
@@ -334,7 +334,7 @@ subroutine test_create(basis, success)
     do i = 1, size(basis_list)
        species_loop: do j = 1, basis_list(i)%nspec
           call distribs_container%set_element_energies( &
-               [ basis_list(i)%spec(1)%name ], [ -9.027_real12 ] &
+               [ basis_list(i)%spec(1)%name ], [ -9.027_real32 ] &
           )
           species_tmp = basis_list(i)%spec(j)%name(1:3)
           if(.not.allocated(elements)) then
@@ -348,8 +348,8 @@ subroutine test_create(basis, success)
           elements = [ elements, species_tmp ]
        end do species_loop
     end do
-    num_pairs = nint(gamma(real(size(elements) + 2, real12)) / &
-                ( gamma(real(size(elements), real12)) * gamma( 3._real12 ) ) )
+    num_pairs = nint(gamma(real(size(elements) + 2, real32)) / &
+                ( gamma(real(size(elements), real32)) * gamma( 3._real32 ) ) )
 
     ! Call the create subroutine
     call distribs_container%create(basis_list, deallocate_systems=.false.)
@@ -377,8 +377,8 @@ subroutine test_create(basis, success)
 
     ! Check element energies are set correctly
     call assert( &
-         abs( distribs_container%element_info(1)%energy + 9.027_real12 ) .lt. &
-         1.E-6_real12 , &
+         abs( distribs_container%element_info(1)%energy + 9.027_real32 ) .lt. &
+         1.E-6_real32 , &
          "element energies not set correctly",  &
          success &
     )
@@ -416,17 +416,17 @@ subroutine test_create(basis, success)
 
     ! Check if the 2-/3-/4-body distribution functions are not zero
     call assert( &
-         any( abs( distribs_container%total%df_2body ) .gt. 1.E-6_real12 ),  &
+         any( abs( distribs_container%total%df_2body ) .gt. 1.E-6_real32 ),  &
          "2-body distribution functions are zero",  &
          success &
     )
     call assert( &
-         any( abs( distribs_container%total%df_3body ) .gt. 1.E-6_real12 ),  &
+         any( abs( distribs_container%total%df_3body ) .gt. 1.E-6_real32 ),  &
          "3-body distribution functions are zero",  &
          success &
     )
     call assert( &
-         any( abs( distribs_container%total%df_4body ) .gt. 1.E-6_real12 ),  &
+         any( abs( distribs_container%total%df_4body ) .gt. 1.E-6_real32 ),  &
          "4-body distribution functions are zero",  &
          success &
     )
@@ -453,8 +453,8 @@ subroutine test_create(basis, success)
        call assert( &
             abs( &
                  maxval(distribs_container%total%df_2body(:,i)) - &
-                 1._real12 &
-            ) .lt. 1.E-6_real12, &
+                 1._real32 &
+            ) .lt. 1.E-6_real32, &
             "Maximum value of 2-body distribution functions is not 1",  &
             success &
        )
@@ -463,16 +463,16 @@ subroutine test_create(basis, success)
        call assert( &
             abs( &
                  maxval(distribs_container%total%df_3body(:,i)) - &
-                 1._real12 &
-            ) .lt. 1.E-6_real12, &
+                 1._real32 &
+            ) .lt. 1.E-6_real32, &
             "Maximum value of 3-body distribution functions is not 1",  &
             success &
        )
        call assert( &
             abs( &
                  maxval(distribs_container%total%df_4body(:,i)) - &
-                 1._real12 &
-            ) .lt. 1.E-6_real12, &
+                 1._real32 &
+            ) .lt. 1.E-6_real32, &
             "Maximum value of 4-body distribution functions is not 1",  &
             success &
        )
@@ -481,19 +481,19 @@ subroutine test_create(basis, success)
     ! Check if norm is allocated and not zero
     call assert( &
          allocated(distribs_container%norm_2body) .and. &
-         all( abs( distribs_container%norm_2body ) .gt. 1.E-6_real12 ),  &
+         all( abs( distribs_container%norm_2body ) .gt. 1.E-6_real32 ),  &
          "2-body norm is not allocated or zero",  &
          success &
     )
     call assert( &
          allocated(distribs_container%norm_3body) .and. &
-         all( abs( distribs_container%norm_3body ) .gt. 1.E-6_real12 ),  &
+         all( abs( distribs_container%norm_3body ) .gt. 1.E-6_real32 ),  &
          "3-body norm is not allocated or zero",  &
          success &
     )
     call assert( &
          allocated(distribs_container%norm_4body) .and. &
-         all( abs( distribs_container%norm_4body ) .gt. 1.E-6_real12 ),  &
+         all( abs( distribs_container%norm_4body ) .gt. 1.E-6_real32 ),  &
          "4-body norm is not allocated or zero",  &
          success &
     )
@@ -534,7 +534,7 @@ subroutine test_update(basis, success)
     do i = 1, size(basis_list)
        species_loop: do j = 1, basis_list(i)%nspec
           call distribs_container%set_element_energies( &
-               [ basis_list(i)%spec(1)%name ], [ -9.027_real12 ] &
+               [ basis_list(i)%spec(1)%name ], [ -9.027_real32 ] &
           )
           species_tmp = basis_list(i)%spec(j)%name(1:3)
           if(.not.allocated(elements)) then
@@ -548,8 +548,8 @@ subroutine test_update(basis, success)
           elements = [ elements, species_tmp ]
        end do species_loop
     end do
-    num_pairs = nint( gamma(real(size(elements) + 2, real12)) / &
-                ( gamma(real(size(elements), real12)) * gamma( 3._real12 ) ) )
+    num_pairs = nint( gamma(real(size(elements) + 2, real32)) / &
+                ( gamma(real(size(elements), real32)) * gamma( 3._real32 ) ) )
 
     ! Call the create subroutine
     call distribs_container%create([basis_list(1)], deallocate_systems=.false.)
@@ -657,9 +657,9 @@ subroutine test_get_element_energies(basis, success)
 
     type(distribs_container_type) :: distribs_container
     character(len=3), dimension(:), allocatable :: elements
-    real(real12), dimension(:), allocatable :: energies
+    real(real32), dimension(:), allocatable :: energies
 
-    call distribs_container%set_element_energies(['C  '], [-9.027_real12])
+    call distribs_container%set_element_energies(['C  '], [-9.027_real32])
     call distribs_container%add(basis)
 
     ! Call the get_element_energies subroutine
@@ -682,7 +682,7 @@ subroutine test_get_element_energies(basis, success)
          success &
     )
     call assert( &
-         abs(energies(1) + 9.027_real12) .lt. 1.E-6_real12,  &
+         abs(energies(1) + 9.027_real32) .lt. 1.E-6_real32,  &
          "Element energy is incorrect",  &
          success &
     )
@@ -696,9 +696,9 @@ subroutine test_get_element_energies_staticmem(basis, success)
 
     type(distribs_container_type) :: distribs_container
     character(len=3), dimension(1) :: elements
-    real(real12), dimension(1) :: energies
+    real(real32), dimension(1) :: energies
 
-    call distribs_container%set_element_energies(['C  '], [-9.027_real12])
+    call distribs_container%set_element_energies(['C  '], [-9.027_real32])
     call distribs_container%add(basis)
 
     ! Call the get_element_energies_staticmem subroutine
@@ -721,7 +721,7 @@ subroutine test_get_element_energies_staticmem(basis, success)
          success &
     )
     call assert( &
-         abs(energies(1) + 9.027_real12) .lt. 1.E-6_real12,  &
+         abs(energies(1) + 9.027_real32) .lt. 1.E-6_real32,  &
          "Element energy is incorrect",  &
          success &
     )
@@ -735,13 +735,13 @@ subroutine test_set_bond_radii(basis, success)
 
     integer :: i
     type(distribs_container_type) :: distribs_container
-    real(real12), dimension(1) :: radii
+    real(real32), dimension(1) :: radii
     character(len=3), dimension(1,2) :: elements
-    real(real12), dimension(:), allocatable :: radii_get
+    real(real32), dimension(:), allocatable :: radii_get
     character(len=3), dimension(:,:), allocatable :: elements_get
 
     ! Initialise test data
-    radii(1) = 12.5_real12
+    radii(1) = 12.5_real32
     elements(1,:) = ['C  ', 'C  ']
 
     ! Call the subroutine to set the bond radii
@@ -773,12 +773,12 @@ subroutine test_set_bond_radii(basis, success)
        )
 
        elements_get = '   '
-       radii_get = 0.0_real12
+       radii_get = 0.0_real32
        ! Get the bond radii from staticmem
        call distribs_container%get_bond_radii_staticmem(elements_get, radii_get)
     end do
 
-    radii(1) = 14.2_real12
+    radii(1) = 14.2_real32
     call distribs_container%set_bond_radii(elements, radii)
     call distribs_container%get_bond_radii(elements_get, radii_get)
 
@@ -804,7 +804,7 @@ subroutine test_get_bin(success)
     distribs_container%nbins(1) = 10
 
     ! Check lower bound correct handling
-    bin = distribs_container%get_bin(0._real12, 1)
+    bin = distribs_container%get_bin(0._real32, 1)
     call assert( &
          bin .eq. 0,  &
          "Bin is incorrect",  &
@@ -812,7 +812,7 @@ subroutine test_get_bin(success)
     )
 
     ! Check upper bound correct handling
-    bin = distribs_container%get_bin(100._real12, 1)
+    bin = distribs_container%get_bin(100._real32, 1)
     call assert( &
          bin .eq. 0,  &
          "Bin is incorrect",  &
@@ -820,7 +820,7 @@ subroutine test_get_bin(success)
     )
 
     ! Check middle value correct handling
-    bin = distribs_container%get_bin(3._real12, 1)
+    bin = distribs_container%get_bin(3._real32, 1)
     call assert( &
          bin .eq. 1 + nint( (distribs_container%nbins(1) - 1) * 2.5 / 5.5 ),  &
          "Bin is incorrect",  &
diff --git a/test/test_edit_geom.f90 b/test/test_edit_geom.f90
index 4960cc7a..0279fd71 100644
--- a/test/test_edit_geom.f90
+++ b/test/test_edit_geom.f90
@@ -1,6 +1,6 @@
 program test_edit_geom
   !! Test program for the module edit_geom.
-  use raffle__constants, only: real12
+  use raffle__constants, only: real32
   use raffle__rw_geom, only: basis_type
   use raffle__misc_linalg, only: modu
   use edit_geom, only: &
@@ -11,8 +11,8 @@ program test_edit_geom
   implicit none
 
   type(basis_type) :: bas, bas2, basis_merged
-  real(real12) :: rtmp1, rtmp2
-  real(real12), dimension(3) :: loc
+  real(real32) :: rtmp1, rtmp2
+  real(real32), dimension(3) :: loc
 
   logical :: success = .true.
 
diff --git a/test/test_elements.f90 b/test/test_elements.f90
index 7670fef1..3f142075 100644
--- a/test/test_elements.f90
+++ b/test/test_elements.f90
@@ -1,7 +1,7 @@
 program test_mod_elements
   use elements
   use raffle__rw_geom, only: get_element_properties
-  use raffle__constants, only: real12
+  use raffle__constants, only: real32
   implicit none
 
   ! Local variables
@@ -46,9 +46,9 @@ program test_mod_elements
   ! Test element initialization
   element = element_type( &
        name='H  ', &
-       mass=1.008_real12, &
-       charge=0.0_real12, &
-       energy=13.6_real12 &
+       mass=1.008_real32, &
+       charge=0.0_real32, &
+       energy=13.6_real32 &
   )
   call assert( &
        trim(element%name) .eq. "H", &
@@ -56,7 +56,7 @@ program test_mod_elements
        success &
   )
   call assert( &
-       abs(element%mass - 1.008_real12) .lt. 1.E-6, &
+       abs(element%mass - 1.008_real32) .lt. 1.E-6, &
        "Element mass initialisation failed", &
        success &
   )
@@ -66,7 +66,7 @@ program test_mod_elements
        success &
   )
   call assert( &
-       abs(element%energy - 13.6_real12) .lt. 1.E-6, &
+       abs(element%energy - 13.6_real32) .lt. 1.E-6, &
        "Element energy initialisation failed", &
        success &
   )
@@ -79,17 +79,17 @@ program test_mod_elements
        success &
   )
   call assert( &
-       abs(element%mass - 12.011_real12) .lt. 1.E-6, &
+       abs(element%mass - 12.011_real32) .lt. 1.E-6, &
        "Element mass setting failed", &
        success &
   )
   call assert( &
-       abs(element%charge - 6._real12) .lt. 1.E-6, &
+       abs(element%charge - 6._real32) .lt. 1.E-6, &
        "Element charge setting failed", &
        success &
   )
   call assert( &
-       abs(element%radius - 0.76_real12) .lt. 1.E-6, &
+       abs(element%radius - 0.76_real32) .lt. 1.E-6, &
        "Element radius setting failed", &
        success &
   )
@@ -100,7 +100,7 @@ program test_mod_elements
   )
 
   ! Test bond initialisation
-  bond = element_bond_type(elements=['H  ', 'O  '], radius=0.96_real12)
+  bond = element_bond_type(elements=['H  ', 'O  '], radius=0.96_real32)
 
   ! Test setting bond properties
   call bond%set('C  ', 'O  ', in_database)
diff --git a/test/test_evaluator_BTO.f90 b/test/test_evaluator_BTO.f90
index 2f89e806..9d382835 100644
--- a/test/test_evaluator_BTO.f90
+++ b/test/test_evaluator_BTO.f90
@@ -1,6 +1,6 @@
 program test_evaluator_BTO
   use raffle__error_handling
-  use raffle__constants, only: real12, pi
+  use raffle__constants, only: real32, pi
   use raffle__misc_linalg, only: modu
   use raffle__rw_geom, only: basis_type, geom_write
   use extended_geom, only: extended_basis_type
@@ -13,20 +13,20 @@ program test_evaluator_BTO
   integer :: unit
   integer :: i, is, ia, ja, num_points
   integer :: best_loc
-  real(real12) :: max_bondlength
+  real(real32) :: max_bondlength
   type(extended_basis_type) :: basis_host
   logical :: ltmp1
   type(basis_type), dimension(1) :: database
   character(3), dimension(3) :: element_symbols
-  real(real12), dimension(3) :: element_energies
-  real(real12), dimension(3) :: tolerance
+  real(real32), dimension(3) :: element_energies
+  real(real32), dimension(3) :: tolerance
   integer, dimension(:,:), allocatable :: atom_ignore_list
 
   integer :: iostat
   logical :: viability_printing
   character(len=256) :: arg, arg_prev, viability_printing_file, fmt
 
-  real(real12), dimension(:,:), allocatable :: gridpoints, viability_grid
+  real(real32), dimension(:,:), allocatable :: gridpoints, viability_grid
 
   type(raffle_generator_type) :: generator
 
@@ -82,7 +82,7 @@ program test_evaluator_BTO
   end if
 
 
-  max_bondlength = 6._real12
+  max_bondlength = 6._real32
   !-----------------------------------------------------------------------------
   ! set up database
   !-----------------------------------------------------------------------------
@@ -208,7 +208,7 @@ program test_evaluator_BTO
        grid_offset = generator%grid_offset &
   )
   do i = 1, 3
-     tolerance(i) = 1._real12 / real(generator%grid(i),real12) / 2._real12
+     tolerance(i) = 1._real32 / real(generator%grid(i),real32) / 2._real32
   end do
 
 
@@ -251,7 +251,7 @@ program test_evaluator_BTO
   !-----------------------------------------------------------------------------
   allocate(viability_grid(basis_host%nspec,size(gridpoints,2)))
   do ia = 1, size(atom_ignore_list,1)
-     viability_grid(:,:) = 0._real12
+     viability_grid(:,:) = 0._real32
      do is = 1, basis_host%nspec
         do i = 1, size(gridpoints,dim=2)
            viability_grid(is,i) = evaluate_point( generator%distributions, &
@@ -264,7 +264,7 @@ program test_evaluator_BTO
      end do
      best_loc = maxloc(viability_grid(atom_ignore_list(ia,1),:),dim=1)
      ltmp1 = .false.
-     if(any(viability_grid(atom_ignore_list(ia,1),:) .gt. 0._real12) )then
+     if(any(viability_grid(atom_ignore_list(ia,1),:) .gt. 0._real32) )then
         do ja = ia, size(atom_ignore_list,1), 1
            if( atom_ignore_list(ja,1) .ne. atom_ignore_list(ia,1) ) cycle
            if( &
@@ -274,7 +274,7 @@ program test_evaluator_BTO
                           basis_host%spec(atom_ignore_list(ja,1))%atom( &
                                atom_ignore_list(ja,2),:3 &
                           ) &
-                     ) .lt. tolerance + 1.E-6_real12 &
+                     ) .lt. tolerance + 1.E-6_real32 &
                 ) &
            ) ltmp1 = .true.
         end do
diff --git a/test/test_evaluator_C.f90 b/test/test_evaluator_C.f90
index 1cadac3a..f0a0d876 100644
--- a/test/test_evaluator_C.f90
+++ b/test/test_evaluator_C.f90
@@ -1,6 +1,6 @@
 program test_evaluator
   use raffle__error_handling
-  use raffle__constants, only: real12, pi
+  use raffle__constants, only: real32, pi
   use raffle__misc_linalg, only: modu
   use raffle__rw_geom, only: basis_type, geom_write
   use extended_geom, only: extended_basis_type
@@ -13,20 +13,20 @@ program test_evaluator
   integer :: unit
   integer :: i, is, ia, ja, num_points
   integer :: best_loc
-  real(real12) :: max_bondlength
+  real(real32) :: max_bondlength
   type(extended_basis_type) :: basis_host
   logical :: ltmp1
   type(basis_type), dimension(1) :: database
   character(3), dimension(1) :: element_symbols
-  real(real12), dimension(1) :: element_energies
-  real(real12), dimension(3) :: tolerance
+  real(real32), dimension(1) :: element_energies
+  real(real32), dimension(3) :: tolerance
   integer, dimension(:,:), allocatable :: atom_ignore_list
 
   integer :: iostat
   logical :: viability_printing
   character(len=256) :: arg, arg_prev, viability_printing_file, fmt
 
-  real(real12), dimension(:,:), allocatable :: gridpoints, viability_grid
+  real(real32), dimension(:,:), allocatable :: gridpoints, viability_grid
 
   type(raffle_generator_type) :: generator
 
@@ -82,7 +82,7 @@ program test_evaluator
   end if
 
 
-  max_bondlength = 6._real12
+  max_bondlength = 6._real32
   !-----------------------------------------------------------------------------
   ! set up database
   !-----------------------------------------------------------------------------
@@ -192,7 +192,7 @@ program test_evaluator
        grid_offset = generator%grid_offset &
   )
   do i = 1, 3
-     tolerance(i) = 1._real12 / real(generator%grid(i),real12) / 2._real12
+     tolerance(i) = 1._real32 / real(generator%grid(i),real32) / 2._real32
   end do
 
 
@@ -235,7 +235,7 @@ program test_evaluator
   !-----------------------------------------------------------------------------
   allocate(viability_grid(basis_host%nspec,size(gridpoints,2)))
   do ia = 1, size(atom_ignore_list,1)
-     viability_grid(:,:) = 0._real12
+     viability_grid(:,:) = 0._real32
      do i = 1, size(gridpoints,dim=2)
         viability_grid(1,i) = evaluate_point( generator%distributions, &
              gridpoints(1:3,i), atom_ignore_list(ia,1), basis_host, &
@@ -252,7 +252,7 @@ program test_evaluator
                   abs( &
                        gridpoints(1:3,best_loc) - &
                        basis_host%spec(1)%atom(atom_ignore_list(ja,2),:3) &
-                  ) .lt. tolerance + 1.E-6_real12 &
+                  ) .lt. tolerance + 1.E-6_real32 &
              ) &
         ) ltmp1 = .true.
      end do
diff --git a/test/test_extended_geom.f90 b/test/test_extended_geom.f90
index 1a9f38da..7faf253d 100644
--- a/test/test_extended_geom.f90
+++ b/test/test_extended_geom.f90
@@ -1,7 +1,7 @@
 program test_extended_geom
   !! Test program for the module extended_geom.
   use raffle__error_handling
-  use raffle__constants, only: real12
+  use raffle__constants, only: real32
   use extended_geom
   implicit none
 
@@ -58,7 +58,7 @@ subroutine test_create_images(basis, success)
     call basis_copy%copy(basis)
 
     ! Create images
-    call basis_copy%create_images( max_bondlength = 0._real12 )
+    call basis_copy%create_images( max_bondlength = 0._real32 )
 
     ! Check if the number of images is correct
     call assert( &
@@ -74,7 +74,7 @@ subroutine test_create_images(basis, success)
     call assert( &
          all( &
               basis_copy%image_spec(1)%atom(:, :) - &
-              1._real12 .lt. 1.E-6_real12 &
+              1._real32 .lt. 1.E-6_real32 &
          ), &
          'Atoms outside of max bondlength', &
          success &
@@ -95,7 +95,7 @@ subroutine test_update_iamges(basis, success)
 
     ! Create images
     call basis_copy%create_images( &
-         max_bondlength = 0._real12, &
+         max_bondlength = 0._real32, &
          atom_ignore_list = atom_ignore_list &
     )
 
@@ -112,7 +112,7 @@ subroutine test_update_iamges(basis, success)
     )
 
     ! Update images
-    call basis_copy%update_images( max_bondlength = 0._real12, is = 1, ia = 1 )
+    call basis_copy%update_images( max_bondlength = 0._real32, is = 1, ia = 1 )
 
     ! Check if the number of images is correct
     call assert( &
@@ -128,7 +128,7 @@ subroutine test_update_iamges(basis, success)
     call assert( &
          all( &
               basis_copy%image_spec(1)%atom(:, :) - &
-              1._real12 .lt. 1.E-6_real12 &
+              1._real32 .lt. 1.E-6_real32 &
          ), &
          'Atoms outside of max bondlength', &
          success &
diff --git a/test/test_generator.f90 b/test/test_generator.f90
index 8ab8c7b5..88826be5 100644
--- a/test/test_generator.f90
+++ b/test/test_generator.f90
@@ -1,6 +1,6 @@
 program test_generator
   use raffle__error_handling
-  use raffle__constants, only: real12
+  use raffle__constants, only: real32
   use raffle__rw_geom, only: basis_type
   use generator, only: raffle_generator_type, stoichiometry_type
   implicit none
@@ -11,8 +11,8 @@ program test_generator
   type(basis_type) :: basis_host, basis_host_expected
   type(basis_type), dimension(1) :: database
   character(3), dimension(1) :: element_symbols
-  real(real12), dimension(1) :: element_energies
-  real(real12), dimension(3) :: tolerance
+  real(real32), dimension(1) :: element_energies
+  real(real32), dimension(3) :: tolerance
 
   logical :: success = .true.
 
@@ -214,7 +214,7 @@ program test_generator
             abs( &
                  generator%grid_offset - &
                  [0.1, 0.2, 0.3] &
-            ) .lt. 1.E-6_real12 &
+            ) .lt. 1.E-6_real32 &
        ), &
        'Generator failed to handle grid_offset', &
        success &
@@ -230,7 +230,7 @@ program test_generator
   call generator%set_grid( grid_spacing = 0.2, grid_offset = [0.0, 0.0, 0.0] )
   generator%distributions%radius_distance_tol = [1.5, 2.5, 3.0, 6.0]
   do i = 1, 3
-     tolerance(i) = 1._real12 / real(generator%grid(i),real12) / 2._real12
+     tolerance(i) = 1._real32 / real(generator%grid(i),real32) / 2._real32
   end do
 
 
@@ -329,7 +329,7 @@ function compare_bas(bas1, bas2) result(output)
                    abs( &
                         bas1%spec(is)%atom(ia,:3) - &
                         bas2%spec(is)%atom(ia,:3) &
-                   ) .ge. 2._real12 * tolerance + 1.E-6_real12 &
+                   ) .ge. 2._real32 * tolerance + 1.E-6_real32 &
               ) &
          ) then
             write(0,*) 'Generator failed to produce expected atom: ', is, ia
diff --git a/test/test_misc.f90 b/test/test_misc.f90
index b11ccbc4..b2edb45a 100644
--- a/test/test_misc.f90
+++ b/test/test_misc.f90
@@ -1,7 +1,7 @@
 program test_misc
   use raffle__error_handling
   use raffle__misc
-  use raffle__constants, only: real12
+  use raffle__constants, only: real32
   implicit none
 
   logical :: success = .true.
@@ -117,16 +117,16 @@ end subroutine test_isort1D
   subroutine test_rsort1D(success)
     implicit none
     logical, intent(inout) :: success
-    real(real12), dimension(5) :: arr = &
-         [5._real12, 3._real12, 4._real12, 1._real12, 2._real12]
-    real(real12), dimension(5) :: expected_arr = &
-         [1._real12, 2._real12, 3._real12, 4._real12, 5._real12]
+    real(real32), dimension(5) :: arr = &
+         [5._real32, 3._real32, 4._real32, 1._real32, 2._real32]
+    real(real32), dimension(5) :: expected_arr = &
+         [1._real32, 2._real32, 3._real32, 4._real32, 5._real32]
     call sort1D(arr)
     call assert( &
          all( abs(arr - expected_arr) .lt. 1.E-6), &
          'test_rsort1D failed', success &
     )
-    expected_arr = [5._real12, 4._real12, 3._real12, 2._real12, 1._real12]
+    expected_arr = [5._real32, 4._real32, 3._real32, 2._real32, 1._real32]
     call sort1D(arr, reverse=.true.)
     call assert( &
          all(arr .eq. expected_arr), &
@@ -153,19 +153,19 @@ end subroutine test_iset
   subroutine test_rset(success)
     implicit none
     logical, intent(inout) :: success
-    real(real12), dimension(:), allocatable :: arr
-    real(real12), dimension(:), allocatable :: expected_arr
+    real(real32), dimension(:), allocatable :: arr
+    real(real32), dimension(:), allocatable :: expected_arr
     allocate(arr(6))
-    arr = [1._real12, 2._real12, 2._real12, 3._real12, 3._real12, 3._real12]
+    arr = [1._real32, 2._real32, 2._real32, 3._real32, 3._real32, 3._real32]
     allocate(expected_arr(3))
-    expected_arr = [1._real12, 2._real12, 3._real12]
+    expected_arr = [1._real32, 2._real32, 3._real32]
     call set(arr)
     call assert( &
          all( abs(arr - expected_arr) .lt. 1.E-6), &
          'test_rset failed', success &
     )
-    arr = [1._real12, 2._real12, 2.00001_real12, 3._real12, 3._real12]
-    expected_arr = [1._real12, 2._real12, 2.00001_real12, 3._real12]
+    arr = [1._real32, 2._real32, 2.00001_real32, 3._real32, 3._real32]
+    expected_arr = [1._real32, 2._real32, 2.00001_real32, 3._real32]
     call set(arr, tol=1.E-6)
     call assert( &
          all( abs(arr - expected_arr) .lt. 1.E-6), &
@@ -230,10 +230,10 @@ end subroutine test_ishuffle
   subroutine test_rshuffle(success)
     implicit none
     logical, intent(inout) :: success
-    real(real12) :: arr(1,5)
-    real(real12) :: original_arr(1,5)
+    real(real32) :: arr(1,5)
+    real(real32) :: original_arr(1,5)
 
-    arr(1,:) = [1._real12, 2._real12, 3._real12, 4._real12, 5._real12]
+    arr(1,:) = [1._real32, 2._real32, 3._real32, 4._real32, 5._real32]
     original_arr(1,:) = arr(1,:)
     call shuffle(arr, dim=2, seed=0)
     call assert(any(abs(arr - original_arr).gt.1.E-6), "rshuffle failed", success)
@@ -339,10 +339,10 @@ end subroutine test_jump
   subroutine test_rswap(success)
     implicit none
     logical, intent(inout) :: success
-    real(real12) :: a = 1._real12
-    real(real12) :: b = 2._real12
-    real(real12) :: expected_a = 2._real12
-    real(real12) :: expected_b = 1._real12
+    real(real32) :: a = 1._real32
+    real(real32) :: b = 2._real32
+    real(real32) :: expected_a = 2._real32
+    real(real32) :: expected_b = 1._real32
 
     call swap(a, b)
     call assert( &
@@ -356,13 +356,13 @@ end subroutine test_rswap
   subroutine test_rswap_vec(success)
     implicit none
     logical, intent(inout) :: success
-    real(real12), dimension(2) :: a = [1._real12, 2._real12]
-    real(real12), dimension(2) :: b = [3._real12, 4._real12]
+    real(real32), dimension(2) :: a = [1._real32, 2._real32]
+    real(real32), dimension(2) :: b = [3._real32, 4._real32]
 
     call swap(a, b)
     call assert( &
-          all( abs(a - [3._real12, 4._real12]) .lt. 1.E-6_real12 ) .and. &
-          all( abs(b - [1._real12, 2._real12]) .lt. 1.E-6_real12 ), &
+          all( abs(a - [3._real32, 4._real32]) .lt. 1.E-6_real32 ) .and. &
+          all( abs(b - [1._real32, 2._real32]) .lt. 1.E-6_real32 ), &
           "rswap_vec failed", success &
     )
 
diff --git a/test/test_misc_linalg.f90 b/test/test_misc_linalg.f90
index 9a4b10f9..22c8578b 100644
--- a/test/test_misc_linalg.f90
+++ b/test/test_misc_linalg.f90
@@ -1,7 +1,7 @@
 program test_misc_linalg
   use raffle__error_handling
   use raffle__misc_linalg
-  use raffle__constants, only: real12, pi
+  use raffle__constants, only: real32, pi
   implicit none
 
   logical :: success = .true.
@@ -37,155 +37,155 @@ program test_misc_linalg
 
   subroutine test_uvec(success)
     logical, intent(inout) :: success
-    real(real12), dimension(3) :: vector, result
-    vector = [3.0_real12, 4.0_real12, 0.0_real12]
+    real(real32), dimension(3) :: vector, result
+    vector = [3.0_real32, 4.0_real32, 0.0_real32]
     result = uvec(vector)
     call assert_almost_equal_vector( &
-         result, [0.6_real12, 0.8_real12, 0.0_real12], 1.E-6_real12, &
+         result, [0.6_real32, 0.8_real32, 0.0_real32], 1.E-6_real32, &
          "uvec", success &
     )
   end subroutine test_uvec
 
   subroutine test_modu(success)
     logical, intent(inout) :: success
-    real(real12), dimension(3) :: vector
-    real(real12) :: result
-    vector = [3.0_real12, 4.0_real12, 0.0_real12]
+    real(real32), dimension(3) :: vector
+    real(real32) :: result
+    vector = [3.0_real32, 4.0_real32, 0.0_real32]
     result = modu(vector)
     call assert_almost_equal_scalar( &
-         result, 5.0_real12, 1.E-6_real12, &
+         result, 5.0_real32, 1.E-6_real32, &
          "modu", success &
     )
   end subroutine test_modu
 
   subroutine test_cross(success)
     logical, intent(inout) :: success
-    real(real12), dimension(3) :: a, b, result
-    a = [1.0_real12, 0.0_real12, 0.0_real12]
-    b = [0.0_real12, 1.0_real12, 0.0_real12]
+    real(real32), dimension(3) :: a, b, result
+    a = [1.0_real32, 0.0_real32, 0.0_real32]
+    b = [0.0_real32, 1.0_real32, 0.0_real32]
     result = cross(a, b)
     call assert_almost_equal_vector( &
-         result, [0.0_real12, 0.0_real12, 1.0_real12], 1.E-6_real12, &
+         result, [0.0_real32, 0.0_real32, 1.0_real32], 1.E-6_real32, &
          "cross", success &
     )
   end subroutine test_cross
 
   subroutine test_get_distance(success)
     logical, intent(inout) :: success
-    real(real12), dimension(3) :: point1, point2
-    real(real12) :: result
-    point1 = [1.0_real12, 2.0_real12, 3.0_real12]
-    point2 = [4.0_real12, 6.0_real12, 8.0_real12]
+    real(real32), dimension(3) :: point1, point2
+    real(real32) :: result
+    point1 = [1.0_real32, 2.0_real32, 3.0_real32]
+    point2 = [4.0_real32, 6.0_real32, 8.0_real32]
     result = get_distance(point1, point2)
     call assert_almost_equal_scalar( &
-         result, 7.0710678118654755_real12, 1.E-6_real12, &
+         result, 7.0710678118654755_real32, 1.E-6_real32, &
          "get_angle_from_vectors", success &
     )
   end subroutine test_get_distance
 
   subroutine test_get_angle_from_vectors(success)
     logical, intent(inout) :: success
-    real(real12), dimension(3) :: vector1, vector2
-    real(real12) :: result
-    vector1 = [1.0_real12, 0.0_real12, 0.0_real12]
-    vector2 = [0.0_real12, 1.0_real12, 0.0_real12]
+    real(real32), dimension(3) :: vector1, vector2
+    real(real32) :: result
+    vector1 = [1.0_real32, 0.0_real32, 0.0_real32]
+    vector2 = [0.0_real32, 1.0_real32, 0.0_real32]
     result = get_angle(vector1, vector2)
     call assert_almost_equal_scalar( &
-         result, pi/2.0_real12, 1.E-6_real12, &
+         result, pi/2.0_real32, 1.E-6_real32, &
          "get_angle_from_vectors", success &
     )
   end subroutine test_get_angle_from_vectors
 
   subroutine test_get_angle_from_points(success)
     logical, intent(inout) :: success
-    real(real12), dimension(3) :: point1, point2, point3
-    real(real12) :: result
-    point1 = [1.0_real12, 0.0_real12, 0.0_real12]
-    point2 = [0.0_real12, 0.0_real12, 0.0_real12]
-    point3 = [0.0_real12, 1.0_real12, 0.0_real12]
+    real(real32), dimension(3) :: point1, point2, point3
+    real(real32) :: result
+    point1 = [1.0_real32, 0.0_real32, 0.0_real32]
+    point2 = [0.0_real32, 0.0_real32, 0.0_real32]
+    point3 = [0.0_real32, 1.0_real32, 0.0_real32]
     result = get_angle(point1, point2, point3)
     call assert_almost_equal_scalar( &
-         result, pi/2.0_real12, 1.E-6_real12, &
+         result, pi/2.0_real32, 1.E-6_real32, &
          "get_angle_from_points", success &
     )
   end subroutine test_get_angle_from_points
 
   subroutine test_get_dihedral_angle_from_vectors(success)
     logical, intent(inout) :: success
-    real(real12), dimension(3) :: vector1, vector2, vector3
-    real(real12) :: result
-    vector1 = [1.0_real12, 0.0_real12, 0.0_real12]
-    vector2 = [0.0_real12, 1.0_real12, 0.0_real12]
-    vector3 = [1.0_real12, 0.0_real12, 0.0_real12]
+    real(real32), dimension(3) :: vector1, vector2, vector3
+    real(real32) :: result
+    vector1 = [1.0_real32, 0.0_real32, 0.0_real32]
+    vector2 = [0.0_real32, 1.0_real32, 0.0_real32]
+    vector3 = [1.0_real32, 0.0_real32, 0.0_real32]
     result = get_dihedral_angle(vector1, vector2, vector3)
     call assert_almost_equal_scalar( &
-         result, pi/2.0_real12, 1.E-6_real12, &
+         result, pi/2.0_real32, 1.E-6_real32, &
          "get_dihedral_angle_from_vectors", success &
     )
   end subroutine test_get_dihedral_angle_from_vectors
 
   subroutine test_get_dihedral_angle_from_points(success)
     logical, intent(inout) :: success
-    real(real12), dimension(3) :: point1, point2, point3, point4
-    real(real12) :: result
-    point1 = [1.0_real12, 0.0_real12, 0.0_real12]
-    point2 = [0.0_real12, 0.0_real12, 0.0_real12]
-    point3 = [0.0_real12, 1.0_real12, 0.0_real12]
-    point4 = [1.0_real12, 0.0_real12, .0_real12]
+    real(real32), dimension(3) :: point1, point2, point3, point4
+    real(real32) :: result
+    point1 = [1.0_real32, 0.0_real32, 0.0_real32]
+    point2 = [0.0_real32, 0.0_real32, 0.0_real32]
+    point3 = [0.0_real32, 1.0_real32, 0.0_real32]
+    point4 = [1.0_real32, 0.0_real32, .0_real32]
     result = get_dihedral_angle(point1, point2, point3, point4)
     call assert_almost_equal_scalar( &
-         result, pi/2.0_real12, 1.E-6_real12, &
+         result, pi/2.0_real32, 1.E-6_real32, &
          "get_dihedral_angle_from_points", success &
     )
   end subroutine test_get_dihedral_angle_from_points
 
   subroutine test_get_area(success)
     logical, intent(inout) :: success
-    real(real12), dimension(3) :: a, b
-    real(real12) :: result
-    a = [1.0_real12, 0.0_real12, 0.0_real12]
-    b = [0.0_real12, 1.0_real12, 0.0_real12]
+    real(real32), dimension(3) :: a, b
+    real(real32) :: result
+    a = [1.0_real32, 0.0_real32, 0.0_real32]
+    b = [0.0_real32, 1.0_real32, 0.0_real32]
     result = get_area(a, b)
     call assert_almost_equal_scalar( &
-         result, 1.0_real12, 1.E-6_real12, "get_area", success &
+         result, 1.0_real32, 1.E-6_real32, "get_area", success &
     )
   end subroutine test_get_area
 
   subroutine test_get_vol(success)
     logical, intent(inout) :: success
-    real(real12), dimension(3,3) :: matrix
-    real(real12) :: result
-    matrix = reshape([1.0_real12, 0.0_real12, 0.0_real12, &
-                      0.0_real12, 1.0_real12, 0.0_real12, &
-                      0.0_real12, 0.0_real12, 1.0_real12], [3,3])
+    real(real32), dimension(3,3) :: matrix
+    real(real32) :: result
+    matrix = reshape([1.0_real32, 0.0_real32, 0.0_real32, &
+                      0.0_real32, 1.0_real32, 0.0_real32, &
+                      0.0_real32, 0.0_real32, 1.0_real32], [3,3])
     result = get_vol(matrix)
     call assert_almost_equal_scalar( &
-         result, 1.0_real12, 1.E-6_real12, "get_vol", success &
+         result, 1.0_real32, 1.E-6_real32, "get_vol", success &
     )
   end subroutine test_get_vol
 
   subroutine test_inverse_3x3(success)
     logical, intent(inout) :: success
-    real(real12), dimension(3,3) :: matrix, result, expected
-    matrix = reshape([4.0_real12, 3.0_real12, 0.0_real12, &
-                      3.0_real12, 2.0_real12, 1.0_real12, &
-                      0.0_real12, 1.0_real12, 1.0_real12], [3,3])
-    expected = reshape([-1.0_real12, 3.0_real12, -3.0_real12, &
-                        3.0_real12, -4.0_real12, 4.0_real12, &
-                        -3.0_real12, 4.0_real12, 1.0_real12], [3,3])
-    expected = expected / 5.0_real12
+    real(real32), dimension(3,3) :: matrix, result, expected
+    matrix = reshape([4.0_real32, 3.0_real32, 0.0_real32, &
+                      3.0_real32, 2.0_real32, 1.0_real32, &
+                      0.0_real32, 1.0_real32, 1.0_real32], [3,3])
+    expected = reshape([-1.0_real32, 3.0_real32, -3.0_real32, &
+                        3.0_real32, -4.0_real32, 4.0_real32, &
+                        -3.0_real32, 4.0_real32, 1.0_real32], [3,3])
+    expected = expected / 5.0_real32
     result = inverse_3x3(matrix)
     call assert_almost_equal_matrix( &
-         result, expected, 1.E-6_real12, "inverse_3x3", success &
+         result, expected, 1.E-6_real32, "inverse_3x3", success &
     )
   end subroutine test_inverse_3x3
 
   subroutine assert_almost_equal_scalar(actual, expected, tol, message, success)
-    real(real12), intent(in) :: actual
-    real(real12), intent(in) :: expected
+    real(real32), intent(in) :: actual
+    real(real32), intent(in) :: expected
     character(len=*), intent(in) :: message
     logical, intent(inout) :: success
-    real(real12), intent(in) :: tol
+    real(real32), intent(in) :: tol
 
     if( abs(actual - expected) .gt. tol ) then
        write(0,*) "Test failed: ", message
@@ -194,11 +194,11 @@ subroutine assert_almost_equal_scalar(actual, expected, tol, message, success)
   end subroutine assert_almost_equal_scalar
 
   subroutine assert_almost_equal_vector(actual, expected, tol, message, success)
-    real(real12), dimension(:), intent(in) :: actual
-    real(real12), dimension(..), intent(in) :: expected
+    real(real32), dimension(:), intent(in) :: actual
+    real(real32), dimension(..), intent(in) :: expected
     character(len=*), intent(in) :: message
     logical, intent(inout) :: success
-    real(real12), intent(in) :: tol
+    real(real32), intent(in) :: tol
 
     select rank(expected)
     rank(0)
@@ -215,11 +215,11 @@ subroutine assert_almost_equal_vector(actual, expected, tol, message, success)
   end subroutine assert_almost_equal_vector
 
   subroutine assert_almost_equal_matrix(actual, expected, tol, message, success)
-    real(real12), dimension(:,:), intent(in) :: actual
-    real(real12), dimension(..), intent(in) :: expected
+    real(real32), dimension(:,:), intent(in) :: actual
+    real(real32), dimension(..), intent(in) :: expected
     character(len=*), intent(in) :: message
     logical, intent(inout) :: success
-    real(real12), intent(in) :: tol
+    real(real32), intent(in) :: tol
 
     select rank(expected)
     rank(0)
diff --git a/test/test_misc_maths.f90 b/test/test_misc_maths.f90
index d09a2dd1..733a4eb2 100644
--- a/test/test_misc_maths.f90
+++ b/test/test_misc_maths.f90
@@ -1,7 +1,7 @@
 program test_misc_maths
   use raffle__error_handling, only: test_error_handling
   use raffle__misc_maths
-  use raffle__constants, only: real12
+  use raffle__constants, only: real32
   implicit none
 
   logical :: success = .true.
@@ -31,7 +31,7 @@ subroutine test_lnsum(success)
     implicit none
     logical, intent(inout) :: success
     integer :: n
-    real(real12) :: result
+    real(real32) :: result
 
     n = 5
     result = lnsum(n)
@@ -39,13 +39,13 @@ subroutine test_lnsum(success)
          abs( &
               result - &
               ( &
-                   log(1.0_real12) + &
-                   log(2.0_real12) + &
-                   log(3.0_real12) + &
-                   log(4.0_real12) + &
-                   log(5.0_real12) &
+                   log(1.0_real32) + &
+                   log(2.0_real32) + &
+                   log(3.0_real32) + &
+                   log(4.0_real32) + &
+                   log(5.0_real32) &
               ) &
-         ) .lt. 1.E-6_real12, &
+         ) .lt. 1.E-6_real32, &
          'lnsum failed', &
           success &
     )
@@ -68,31 +68,31 @@ end subroutine test_triangular_number
   subroutine test_set_difference(success)
     implicit none
     logical, intent(inout) :: success
-    real(real12), dimension(3) :: a, b, result, expected
-    real(real12), dimension(4) :: c
+    real(real32), dimension(3) :: a, b, result, expected
+    real(real32), dimension(4) :: c
 
-    a = [1.0_real12, 2.0_real12, 3.0_real12]
-    b = [1.0_real12, 1.0_real12, 1.0_real12]
-    expected = [0.0_real12, 1.0_real12, 2.0_real12]
+    a = [1.0_real32, 2.0_real32, 3.0_real32]
+    b = [1.0_real32, 1.0_real32, 1.0_real32]
+    expected = [0.0_real32, 1.0_real32, 2.0_real32]
     result = set_difference(a, b)
 
     call assert( &
-         all( abs(result - expected) .lt. 1.E-6_real12 ), &
+         all( abs(result - expected) .lt. 1.E-6_real32 ), &
          'Set difference failed', &
          success &
     )
 
-    b = [0.0_real12, 1.0_real12, 4.0_real12]
-    expected = [1.0_real12, 1.0_real12, 0.0_real12]
+    b = [0.0_real32, 1.0_real32, 4.0_real32]
+    expected = [1.0_real32, 1.0_real32, 0.0_real32]
     result = set_difference(a, b, set_min_zero=.true.)
 
     call assert( &
-         all( abs(result - expected) .lt. 1.E-6_real12 ), &
+         all( abs(result - expected) .lt. 1.E-6_real32 ), &
          'Set difference min zero failed', &
          success &
     )
 
-    c = [1.0_real12, 2.0_real12, 3.0_real12, 4.0_real12]
+    c = [1.0_real32, 2.0_real32, 3.0_real32, 4.0_real32]
     write(*,*) "Testing set_difference error handling"
     result = set_difference(a, c)
     write(*,*) "Handled error: set difference of arrays of different lengths"
diff --git a/test/test_rw_geom.f90 b/test/test_rw_geom.f90
index f1625818..65a0682f 100644
--- a/test/test_rw_geom.f90
+++ b/test/test_rw_geom.f90
@@ -1,6 +1,6 @@
 program test_rw_geom
   !! Test program for the module rw_geom.
-  use raffle__constants, only: pi,real12
+  use raffle__constants, only: pi,real32
   use raffle__rw_geom, only: &
        basis_type, &
        geom_read, geom_write, &
@@ -9,16 +9,16 @@ program test_rw_geom
   implicit none
 
   integer :: unit, iostat, i
-  real(real12) :: mass, charge, radius
+  real(real32) :: mass, charge, radius
   type(basis_type) :: bas1, bas2
   class(basis_type), allocatable :: bas
-  real(real12), dimension(3,3) :: atoms
+  real(real32), dimension(3,3) :: atoms
 
   character(len=256) :: cwd, filename = 'test/data/POSCAR_Si'
   logical :: exist, check
   logical :: success = .true.
   character(len=3), dimension(118) :: element_list
-  real(real12), dimension(:,:), allocatable :: positions
+  real(real32), dimension(:,:), allocatable :: positions
 
 
   ! Read the geometry

From 67f240cad0c8896d558f1eeea549ce3e6a0e35a5 Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 12:15:28 +0100
Subject: [PATCH 16/38] Split edit_geom into two modules

---
 CMakeLists.txt                                |   3 +-
 src/fortran/lib/mod_atom_adder.f90            |   2 +-
 .../{mod_edit_geom.f90 => mod_dist_calcs.f90} | 125 +----------------
 src/fortran/lib/mod_evaluator.f90             |   2 +-
 src/fortran/lib/mod_generator.f90             |   2 +-
 src/fortran/lib/mod_geom_utils.f90            | 132 ++++++++++++++++++
 test/CMakeLists.txt                           |   3 +-
 test/test_dist_calcs.f90                      |  79 +++++++++++
 test/test_distribs_container.f90              |   4 +-
 ...test_edit_geom.f90 => test_geom_utils.f90} |  71 +++-------
 10 files changed, 248 insertions(+), 175 deletions(-)
 rename src/fortran/lib/{mod_edit_geom.f90 => mod_dist_calcs.f90} (63%)
 create mode 100644 src/fortran/lib/mod_geom_utils.f90
 create mode 100644 test/test_dist_calcs.f90
 rename test/{test_edit_geom.f90 => test_geom_utils.f90} (53%)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index a5fc6346..28cf17e8 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -77,7 +77,8 @@ set(LIB_FILES
     mod_misc.f90
 	mod_misc_maths.f90
 	mod_misc_linalg.f90
-	mod_edit_geom.f90
+	mod_dist_calcs.f90
+    mod_geom_utils.f90
     mod_extended_geom.f90
 	mod_elements.f90
 	mod_evaluator.f90
diff --git a/src/fortran/lib/mod_atom_adder.f90 b/src/fortran/lib/mod_atom_adder.f90
index 6f71191b..44467e9c 100644
--- a/src/fortran/lib/mod_atom_adder.f90
+++ b/src/fortran/lib/mod_atom_adder.f90
@@ -13,7 +13,7 @@ module add_atom
   use raffle__misc_linalg, only: modu, inverse_3x3
   use raffle__rw_geom, only: basis_type
   use extended_geom, only: extended_basis_type
-  use edit_geom, only: &
+  use raffle__dist_calcs, only: &
        get_min_dist, &
        get_min_dist_between_point_and_atom, &
        get_min_dist_between_point_and_species
diff --git a/src/fortran/lib/mod_edit_geom.f90 b/src/fortran/lib/mod_dist_calcs.f90
similarity index 63%
rename from src/fortran/lib/mod_edit_geom.f90
rename to src/fortran/lib/mod_dist_calcs.f90
index ee3abfc6..0a8f1301 100644
--- a/src/fortran/lib/mod_edit_geom.f90
+++ b/src/fortran/lib/mod_dist_calcs.f90
@@ -1,8 +1,8 @@
-module edit_geom
-  !! Module to contain all geometry-manipulation related procedures
+module raffle__dist_calcs
+  !! Module containing distance calculators
   !!
-  !! This module contains procedures that are used to manipulate the geometry
-  !! of the system. The geometry type used is defined in the rw_geom module.
+  !! This module contains procedures to calculate the distance between atoms
+  !! and other points in the system.
   use raffle__constants, only: pi,real32
   use raffle__rw_geom, only: basis_type
   use raffle__misc_linalg, only: modu, get_angle
@@ -15,7 +15,6 @@ module edit_geom
   public :: get_min_dist_between_point_and_atom
   public :: get_min_dist_between_point_and_species
   public :: get_dist_between_point_and_atom
-  public :: basis_merge
 
 
 contains
@@ -226,118 +225,4 @@ pure function get_dist_between_point_and_atom(basis,loc,atom) result(dist)
   end function get_dist_between_point_and_atom
 !###############################################################################
 
-
-!###############################################################################
-  function basis_merge(basis1,basis2,length,map1,map2) result(output)
-    !! Merge two supplied bases
-    !!
-    !! Merge two bases assuming that the lattice is the same
-    implicit none
-
-    ! Arguments
-    type(basis_type) :: output
-    !! Output merged basis.
-    class(basis_type), intent(in) :: basis1, basis2
-    !! Input bases to merge.
-    integer, intent(in), optional :: length
-    !! Number of dimensions for atomic positions (default 3).
-    integer, allocatable, dimension(:,:,:), optional, intent(inout) :: map1,map2
-    !! Maps for atoms in the two bases.
-
-    ! Local variables
-    integer :: i, j, k, itmp, dim
-    !! Loop counters.
-    logical :: lmap
-    !! Boolean for map presence.
-    integer, allocatable, dimension(:) :: match
-    !! Array to match species.
-    integer, allocatable, dimension(:,:,:) :: new_map
-    !! New map for merged basis.
-
-
-
-    !---------------------------------------------------------------------------
-    ! set up number of species
-    !---------------------------------------------------------------------------
-    dim=3
-    if(present(length)) dim=length
-
-    allocate(match(basis2%nspec))
-    match=0
-    output%nspec=basis1%nspec
-    do i=1,basis2%nspec
-       if(.not.any(basis2%spec(i)%name.eq.basis1%spec(:)%name))then
-          output%nspec=output%nspec+1
-       end if
-    end do
-    allocate(output%spec(output%nspec))
-    output%spec(:basis1%nspec)%num=basis1%spec(:)%num
-    output%spec(:basis1%nspec)%name=basis1%spec(:)%name
-
-
-    write(output%sysname,'(A,"+",A)') &
-         trim(basis1%sysname),trim(basis2%sysname)
-    k=basis1%nspec
-    spec1check: do i=1,basis2%nspec
-       do j=1,basis1%nspec
-          if(basis2%spec(i)%name.eq.basis1%spec(j)%name)then
-             output%spec(j)%num=output%spec(j)%num+basis2%spec(i)%num
-             match(i)=j
-             cycle spec1check
-          end if
-       end do
-       k=k+1
-       match(i)=k
-       output%spec(k)%num=basis2%spec(i)%num
-       output%spec(k)%name=basis2%spec(i)%name
-    end do spec1check
-
-
-    !---------------------------------------------------------------------------
-    ! if map is present, sets up new map
-    !---------------------------------------------------------------------------
-    lmap = .false.
-    if_map: if(present(map1).and.present(map2))then
-       if(all(map1.eq.-1)) exit if_map
-       lmap = .true.
-       allocate(new_map(&
-            output%nspec,&
-            maxval(output%spec(:)%num,dim=1),2))
-       new_map = 0
-    end if if_map
-
-
-    !---------------------------------------------------------------------------
-    ! set up atoms in merged basis
-    !---------------------------------------------------------------------------
-    do i=1,basis1%nspec
-       allocate(output%spec(i)%atom(output%spec(i)%num,dim))
-       output%spec(i)%atom(:,:)=0._real32
-       output%spec(i)%atom(1:basis1%spec(i)%num,:3)=basis1%spec(i)%atom(:,:3)
-       if(lmap) new_map(i,:basis1%spec(i)%num,:)=map1(i,:basis1%spec(i)%num,:)
-    end do
-    do i=1,basis2%nspec
-       if(match(i).gt.basis1%nspec)then
-          allocate(output%spec(match(i))%atom(output%spec(match(i))%num,dim))
-          output%spec(match(i))%atom(:,:)=0._real32
-          output%spec(match(i))%atom(:,:3)=basis2%spec(i)%atom(:,:3)
-          if(lmap) new_map(match(i),:basis2%spec(i)%num,:) = &
-               map2(i,:basis2%spec(i)%num,:)
-       else
-          itmp=basis1%spec(match(i))%num
-          output%spec(match(i))%atom(itmp+1:basis2%spec(i)%num+itmp,:3) = &
-               basis2%spec(i)%atom(:,:3)   
-          if(lmap) new_map(match(i),itmp+1:basis2%spec(i)%num+itmp,:) = &
-               map2(i,:basis2%spec(i)%num,:)      
-       end if
-    end do
-    output%natom=sum(output%spec(:)%num)
-
-
-    if(lmap) call move_alloc(new_map,map1)
-
-    return
-  end function basis_merge
-!###############################################################################
-
-end module edit_geom
+end module raffle__dist_calcs
diff --git a/src/fortran/lib/mod_evaluator.f90 b/src/fortran/lib/mod_evaluator.f90
index e1a8c8b5..66935800 100644
--- a/src/fortran/lib/mod_evaluator.f90
+++ b/src/fortran/lib/mod_evaluator.f90
@@ -10,7 +10,7 @@ module evaluator
        get_improper_dihedral_angle
   use raffle__rw_geom, only: basis_type
   use extended_geom, only: extended_basis_type
-  use edit_geom, only: get_min_dist_between_point_and_atom
+  use raffle__dist_calcs, only: get_min_dist_between_point_and_atom
   use raffle__distribs_container, only: distribs_container_type
   implicit none
 
diff --git a/src/fortran/lib/mod_generator.f90 b/src/fortran/lib/mod_generator.f90
index 14bf6dcf..1d977778 100644
--- a/src/fortran/lib/mod_generator.f90
+++ b/src/fortran/lib/mod_generator.f90
@@ -15,7 +15,7 @@ module generator
 
   use raffle__constants, only: verbose_global => verbose
   use raffle__misc, only: shuffle
-  use edit_geom, only: basis_merge
+  use raffle__geom_utils, only: basis_merge
   use add_atom, only: &
        add_atom_void, add_atom_rand, &
        add_atom_growth, add_atom_walk, &
diff --git a/src/fortran/lib/mod_geom_utils.f90 b/src/fortran/lib/mod_geom_utils.f90
new file mode 100644
index 00000000..578c9c0e
--- /dev/null
+++ b/src/fortran/lib/mod_geom_utils.f90
@@ -0,0 +1,132 @@
+module raffle__geom_utils
+  !! Module to contain all geometry-manipulation related procedures
+  !!
+  !! This module contains procedures that are used to manipulate the geometry
+  !! of the system. The geometry type used is defined in the rw_geom module.
+  use raffle__constants, only: pi,real32
+  use raffle__rw_geom, only: basis_type
+  use raffle__misc_linalg, only: modu, get_angle
+  implicit none
+
+
+  private
+
+  public :: basis_merge
+
+
+contains
+
+!###############################################################################
+  function basis_merge(basis1,basis2,length,map1,map2) result(output)
+    !! Merge two supplied bases
+    !!
+    !! Merge two bases assuming that the lattice is the same
+    implicit none
+
+    ! Arguments
+    type(basis_type) :: output
+    !! Output merged basis.
+    class(basis_type), intent(in) :: basis1, basis2
+    !! Input bases to merge.
+    integer, intent(in), optional :: length
+    !! Number of dimensions for atomic positions (default 3).
+    integer, allocatable, dimension(:,:,:), optional, intent(inout) :: map1,map2
+    !! Maps for atoms in the two bases.
+
+    ! Local variables
+    integer :: i, j, k, itmp, dim
+    !! Loop counters.
+    logical :: lmap
+    !! Boolean for map presence.
+    integer, allocatable, dimension(:) :: match
+    !! Array to match species.
+    integer, allocatable, dimension(:,:,:) :: new_map
+    !! New map for merged basis.
+
+
+
+    !---------------------------------------------------------------------------
+    ! set up number of species
+    !---------------------------------------------------------------------------
+    dim=3
+    if(present(length)) dim=length
+
+    allocate(match(basis2%nspec))
+    match=0
+    output%nspec=basis1%nspec
+    do i=1,basis2%nspec
+       if(.not.any(basis2%spec(i)%name.eq.basis1%spec(:)%name))then
+          output%nspec=output%nspec+1
+       end if
+    end do
+    allocate(output%spec(output%nspec))
+    output%spec(:basis1%nspec)%num=basis1%spec(:)%num
+    output%spec(:basis1%nspec)%name=basis1%spec(:)%name
+
+
+    write(output%sysname,'(A,"+",A)') &
+         trim(basis1%sysname),trim(basis2%sysname)
+    k=basis1%nspec
+    spec1check: do i=1,basis2%nspec
+       do j=1,basis1%nspec
+          if(basis2%spec(i)%name.eq.basis1%spec(j)%name)then
+             output%spec(j)%num=output%spec(j)%num+basis2%spec(i)%num
+             match(i)=j
+             cycle spec1check
+          end if
+       end do
+       k=k+1
+       match(i)=k
+       output%spec(k)%num=basis2%spec(i)%num
+       output%spec(k)%name=basis2%spec(i)%name
+    end do spec1check
+
+
+    !---------------------------------------------------------------------------
+    ! if map is present, sets up new map
+    !---------------------------------------------------------------------------
+    lmap = .false.
+    if_map: if(present(map1).and.present(map2))then
+       if(all(map1.eq.-1)) exit if_map
+       lmap = .true.
+       allocate(new_map(&
+            output%nspec,&
+            maxval(output%spec(:)%num,dim=1),2))
+       new_map = 0
+    end if if_map
+
+
+    !---------------------------------------------------------------------------
+    ! set up atoms in merged basis
+    !---------------------------------------------------------------------------
+    do i=1,basis1%nspec
+       allocate(output%spec(i)%atom(output%spec(i)%num,dim))
+       output%spec(i)%atom(:,:)=0._real32
+       output%spec(i)%atom(1:basis1%spec(i)%num,:3)=basis1%spec(i)%atom(:,:3)
+       if(lmap) new_map(i,:basis1%spec(i)%num,:)=map1(i,:basis1%spec(i)%num,:)
+    end do
+    do i=1,basis2%nspec
+       if(match(i).gt.basis1%nspec)then
+          allocate(output%spec(match(i))%atom(output%spec(match(i))%num,dim))
+          output%spec(match(i))%atom(:,:)=0._real32
+          output%spec(match(i))%atom(:,:3)=basis2%spec(i)%atom(:,:3)
+          if(lmap) new_map(match(i),:basis2%spec(i)%num,:) = &
+               map2(i,:basis2%spec(i)%num,:)
+       else
+          itmp=basis1%spec(match(i))%num
+          output%spec(match(i))%atom(itmp+1:basis2%spec(i)%num+itmp,:3) = &
+               basis2%spec(i)%atom(:,:3)   
+          if(lmap) new_map(match(i),itmp+1:basis2%spec(i)%num+itmp,:) = &
+               map2(i,:basis2%spec(i)%num,:)      
+       end if
+    end do
+    output%natom=sum(output%spec(:)%num)
+
+
+    if(lmap) call move_alloc(new_map,map1)
+
+    return
+  end function basis_merge
+!###############################################################################
+
+end module raffle__geom_utils
diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt
index 04281b8f..8f60fa15 100644
--- a/test/CMakeLists.txt
+++ b/test/CMakeLists.txt
@@ -4,8 +4,9 @@ foreach(execid
     misc_maths
     misc_linalg
     elements
-    edit_geom
     rw_geom
+    geom_utils
+    dist_calcs
     extended_geom
     atom_adder
     distribs_container
diff --git a/test/test_dist_calcs.f90 b/test/test_dist_calcs.f90
new file mode 100644
index 00000000..4a26c788
--- /dev/null
+++ b/test/test_dist_calcs.f90
@@ -0,0 +1,79 @@
+program test_edit_geom
+  !! Test program for the module edit_geom.
+  use raffle__constants, only: real32
+  use raffle__rw_geom, only: basis_type
+  use raffle__misc_linalg, only: modu
+  use raffle__dist_calcs, only: &
+       get_min_dist, &
+       get_min_dist_between_point_and_atom
+
+  implicit none
+
+  type(basis_type) :: bas
+  real(real32) :: rtmp1, rtmp2
+  real(real32), dimension(3) :: loc
+
+  logical :: success = .true.
+
+
+  ! Initialise silicon basis
+  bas%sysname = "Silicon"
+  bas%nspec = 1
+  bas%natom = 2
+  allocate(bas%spec(bas%nspec))
+  bas%spec(1)%num = 2
+  bas%spec(1)%name = 'Si'
+  allocate(bas%spec(1)%atom(bas%spec(1)%num, 3))
+  bas%spec(1)%atom(1, :) = [0.0, 0.0, 0.0]
+  bas%spec(1)%atom(2, :) = [0.25, 0.25, 0.25]
+
+  ! Initialise silicon lattice
+  bas%lat(1,:) = [0.0, 2.14, 2.14]
+  bas%lat(2,:) = [2.14, 0.0, 2.14]
+  bas%lat(3,:) = [2.14, 2.14, 0.0]
+
+
+  !-----------------------------------------------------------------------------
+  ! Test get_min_dist
+  !-----------------------------------------------------------------------------
+  rtmp1 = modu(get_min_dist(bas, loc=[0.9, 0.9, 0.9], lignore_close = .true.))
+
+  loc = [1.0, 1.0, 1.0] - [0.9, 0.9, 0.9]
+  loc = loc - ceiling(loc - 0.5)
+  loc = matmul(loc, bas%lat)
+  rtmp2 = modu(loc)
+
+  if ( abs(rtmp1 - rtmp2) .gt. 1.E-6 ) then
+    write(0,*) 'get_min_dist failed'
+    success = .false.
+  end if
+
+
+  !-----------------------------------------------------------------------------
+  ! Test get_min_dist_between_point_and_atom
+  !-----------------------------------------------------------------------------
+  rtmp1 = get_min_dist_between_point_and_atom(bas, loc=[0.9, 0.9, 0.9], atom=[1, 1])
+
+  loc = [1.0, 1.0, 1.0] - [0.9, 0.9, 0.9]
+  loc = loc - ceiling(loc - 0.5)
+  loc = matmul(loc, bas%lat)
+  rtmp2 = modu(loc)
+
+  if ( abs(rtmp1 - rtmp2) .gt. 1.E-6 ) then
+    write(0,*) 'get_min_dist_between_point_and_atom failed'
+    success = .false.
+  end if
+
+
+  !-----------------------------------------------------------------------------
+  ! check for any failed tests
+  !-----------------------------------------------------------------------------
+  write(*,*) "----------------------------------------"
+  if(success)then
+     write(*,*) 'test_dist_calcs passed all tests'
+  else
+     write(0,*) 'test_dist_calcs failed one or more tests'
+     stop 1
+  end if
+
+end program test_edit_geom
\ No newline at end of file
diff --git a/test/test_distribs_container.f90 b/test/test_distribs_container.f90
index ad78eb54..eaf988b1 100644
--- a/test/test_distribs_container.f90
+++ b/test/test_distribs_container.f90
@@ -99,9 +99,9 @@ program test_distribs_container
   !-----------------------------------------------------------------------------
   write(*,*) "----------------------------------------"
   if(success)then
-     write(*,*) 'test_evolver passed all tests'
+     write(*,*) 'test_distribs_container passed all tests'
   else
-     write(0,*) 'test_evolver failed one or more tests'
+     write(0,*) 'test_distribs_container failed one or more tests'
      stop 1
   end if
 
diff --git a/test/test_edit_geom.f90 b/test/test_geom_utils.f90
similarity index 53%
rename from test/test_edit_geom.f90
rename to test/test_geom_utils.f90
index 0279fd71..b7f12c3f 100644
--- a/test/test_edit_geom.f90
+++ b/test/test_geom_utils.f90
@@ -1,18 +1,13 @@
-program test_edit_geom
+program test_geom_utils
   !! Test program for the module edit_geom.
   use raffle__constants, only: real32
   use raffle__rw_geom, only: basis_type
   use raffle__misc_linalg, only: modu
-  use edit_geom, only: &
-       get_min_dist, &
-       get_min_dist_between_point_and_atom, &
-       basis_merge
+  use raffle__geom_utils, only: basis_merge
 
   implicit none
 
   type(basis_type) :: bas, bas2, basis_merged
-  real(real32) :: rtmp1, rtmp2
-  real(real32), dimension(3) :: loc
 
   logical :: success = .true.
 
@@ -34,38 +29,6 @@ program test_edit_geom
   bas%lat(3,:) = [2.14, 2.14, 0.0]
 
 
-  !-----------------------------------------------------------------------------
-  ! Test get_min_dist
-  !-----------------------------------------------------------------------------
-  rtmp1 = modu(get_min_dist(bas, loc=[0.9, 0.9, 0.9], lignore_close = .true.))
-
-  loc = [1.0, 1.0, 1.0] - [0.9, 0.9, 0.9]
-  loc = loc - ceiling(loc - 0.5)
-  loc = matmul(loc, bas%lat)
-  rtmp2 = modu(loc)
-
-  if ( abs(rtmp1 - rtmp2) .gt. 1.E-6 ) then
-    write(0,*) 'get_min_dist failed'
-    success = .false.
-  end if
-
-
-  !-----------------------------------------------------------------------------
-  ! Test get_min_dist_between_point_and_atom
-  !-----------------------------------------------------------------------------
-  rtmp1 = get_min_dist_between_point_and_atom(bas, loc=[0.9, 0.9, 0.9], atom=[1, 1])
-
-  loc = [1.0, 1.0, 1.0] - [0.9, 0.9, 0.9]
-  loc = loc - ceiling(loc - 0.5)
-  loc = matmul(loc, bas%lat)
-  rtmp2 = modu(loc)
-
-  if ( abs(rtmp1 - rtmp2) .gt. 1.E-6 ) then
-    write(0,*) 'get_min_dist_between_point_and_atom failed'
-    success = .false.
-  end if
-
-
   !-----------------------------------------------------------------------------
   ! Test basis_merge
   !-----------------------------------------------------------------------------
@@ -94,27 +57,39 @@ program test_edit_geom
   basis_merged = basis_merge(bas, bas2)
 
   if ( basis_merged%nspec .ne. 2 ) then
-    write(0,*) 'basis_merge failed, number of species not equal to 2: ', basis_merged%nspec
+    write(0,*) &
+         'basis_merge failed, number of species not equal to 2: ', &
+         basis_merged%nspec
     success = .false.
   end if
   if ( basis_merged%natom .ne. 5 ) then
-    write(0,*) 'basis_merge failed, number of atoms not equal to 5: ', basis_merged%natom
+    write(0,*) &
+         'basis_merge failed, number of atoms not equal to 5: ', &
+         basis_merged%natom
     success = .false.
   end if
   if ( basis_merged%spec(1)%num .ne. 4 ) then
-    write(0,*) 'basis_merge failed, number of atoms for species 1 not equal to 4: ', basis_merged%spec(1)%num
+    write(0,*) &
+         'basis_merge failed, number of atoms for species 1 not equal to 4: ', &
+         basis_merged%spec(1)%num
     success = .false.
   end if
   if ( basis_merged%spec(2)%num .ne. 1 ) then
-    write(0,*) 'basis_merge failed, number of atoms for species 2 not equal to 1: ', basis_merged%spec(2)%num
+    write(0,*) &
+         'basis_merge failed, number of atoms for species 2 not equal to 1: ', &
+         basis_merged%spec(2)%num
     success = .false.
   end if
   if( basis_merged%spec(1)%name .ne. 'Si' ) then
-    write(0,*) 'basis_merge failed, name of species 1 not equal to Si: ', basis_merged%spec(1)%name
+    write(0,*) &
+         'basis_merge failed, name of species 1 not equal to Si: ', &
+         basis_merged%spec(1)%name
     success = .false.
   end if
   if( basis_merged%spec(2)%name .ne. 'O' ) then
-    write(0,*) 'basis_merge failed, name of species 2 not equal to O: ', basis_merged%spec(2)%name
+    write(0,*) &
+         'basis_merge failed, name of species 2 not equal to O: ', &
+         basis_merged%spec(2)%name
     success = .false.
   end if
 
@@ -124,10 +99,10 @@ program test_edit_geom
   !-----------------------------------------------------------------------------
   write(*,*) "----------------------------------------"
   if(success)then
-     write(*,*) 'test_edit_geom passed all tests'
+     write(*,*) 'test_geom_utils passed all tests'
   else
-     write(0,*) 'test_edit_geom failed one or more tests'
+     write(0,*) 'test_geom_utils failed one or more tests'
      stop 1
   end if
 
-end program test_edit_geom
\ No newline at end of file
+end program test_geom_utils
\ No newline at end of file

From d5c7af0a263af2e1455c1290d68698fdd1b43c8c Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 12:16:53 +0100
Subject: [PATCH 17/38] Rename raffle__rw_geom to raffle__geom_rw

---
 app/main.f90                                  |   2 +-
 app/mod_read_structures.f90                   |   2 +-
 app/mod_rw_vasprun.f90                        |   2 +-
 src/fortran/lib/mod_atom_adder.f90            |   2 +-
 src/fortran/lib/mod_dist_calcs.f90            |   2 +-
 src/fortran/lib/mod_distribs.f90              |   2 +-
 src/fortran/lib/mod_distribs_container.f90    |   2 +-
 src/fortran/lib/mod_distribs_host.f90         |   2 +-
 src/fortran/lib/mod_evaluator.f90             |   2 +-
 src/fortran/lib/mod_extended_geom.f90         |   2 +-
 src/fortran/lib/mod_generator.f90             |   2 +-
 .../lib/{mod_rw_geom.f90 => mod_geom_rw.f90}  |   4 +-
 src/fortran/lib/mod_geom_utils.f90            |   2 +-
 src/fortran/lib/mod_ml.f90                    |   2 +-
 .../f90wrap_mod_distribs_container.f90        |   6 +-
 src/wrapper/f90wrap_mod_generator.f90         |  16 +--
 src/wrapper/f90wrap_mod_rw_geom.f90           | 108 +++++++++---------
 test/test_atom_adder.f90                      |   2 +-
 test/test_dist_calcs.f90                      |   2 +-
 test/test_distribs_container.f90              |   2 +-
 test/test_elements.f90                        |   2 +-
 test/test_evaluator_BTO.f90                   |   2 +-
 test/test_evaluator_C.f90                     |   2 +-
 test/test_generator.f90                       |   2 +-
 test/test_geom_utils.f90                      |   2 +-
 test/test_rw_geom.f90                         |   2 +-
 26 files changed, 89 insertions(+), 89 deletions(-)
 rename src/fortran/lib/{mod_rw_geom.f90 => mod_geom_rw.f90} (99%)

diff --git a/app/main.f90 b/app/main.f90
index 4c9ac8a1..0c7f0142 100644
--- a/app/main.f90
+++ b/app/main.f90
@@ -6,7 +6,7 @@ program raffle_program
   use inputs
   use read_structures, only: get_evolved_gvectors_from_data
   use raffle, only: raffle_generator_type, distribs_container_type
-  use raffle__rw_geom, only: geom_read, geom_write
+  use raffle__geom_rw, only: geom_read, geom_write
   implicit none
 
   ! Local variables
diff --git a/app/mod_read_structures.f90 b/app/mod_read_structures.f90
index c859d55e..c2856756 100644
--- a/app/mod_read_structures.f90
+++ b/app/mod_read_structures.f90
@@ -7,7 +7,7 @@ module read_structures
   use raffle__constants, only: real32
   use raffle__misc, only: grep
   use raffle__misc_linalg, only: modu
-  use raffle__rw_geom, only: basis_type, geom_read, geom_write, igeom_input
+  use raffle__geom_rw, only: basis_type, geom_read, geom_write, igeom_input
   use rw_vasprun, only: get_energy_from_vasprun, get_structure_from_vasprun
   use raffle__distribs_container, only: distribs_container_type
 #ifdef ENABLE_ATHENA
diff --git a/app/mod_rw_vasprun.f90 b/app/mod_rw_vasprun.f90
index 1928d002..f86132fc 100644
--- a/app/mod_rw_vasprun.f90
+++ b/app/mod_rw_vasprun.f90
@@ -1,6 +1,6 @@
 module rw_vasprun
   use raffle__constants, only: real32
-  use raffle__rw_geom, only: basis_type
+  use raffle__geom_rw, only: basis_type
   implicit none
 
   private
diff --git a/src/fortran/lib/mod_atom_adder.f90 b/src/fortran/lib/mod_atom_adder.f90
index 44467e9c..136bef32 100644
--- a/src/fortran/lib/mod_atom_adder.f90
+++ b/src/fortran/lib/mod_atom_adder.f90
@@ -11,7 +11,7 @@ module add_atom
   !! - min:  place the atom at the gridpoint with the highest suitability
   use raffle__constants, only: real32, pi
   use raffle__misc_linalg, only: modu, inverse_3x3
-  use raffle__rw_geom, only: basis_type
+  use raffle__geom_rw, only: basis_type
   use extended_geom, only: extended_basis_type
   use raffle__dist_calcs, only: &
        get_min_dist, &
diff --git a/src/fortran/lib/mod_dist_calcs.f90 b/src/fortran/lib/mod_dist_calcs.f90
index 0a8f1301..61cc3e26 100644
--- a/src/fortran/lib/mod_dist_calcs.f90
+++ b/src/fortran/lib/mod_dist_calcs.f90
@@ -4,7 +4,7 @@ module raffle__dist_calcs
   !! This module contains procedures to calculate the distance between atoms
   !! and other points in the system.
   use raffle__constants, only: pi,real32
-  use raffle__rw_geom, only: basis_type
+  use raffle__geom_rw, only: basis_type
   use raffle__misc_linalg, only: modu, get_angle
   implicit none
 
diff --git a/src/fortran/lib/mod_distribs.f90 b/src/fortran/lib/mod_distribs.f90
index 014e67be..ae39158d 100644
--- a/src/fortran/lib/mod_distribs.f90
+++ b/src/fortran/lib/mod_distribs.f90
@@ -10,7 +10,7 @@ module raffle__distribs
   use raffle__misc, only: strip_null, sort_str
   use raffle__misc_maths, only: triangular_number
   use raffle__misc_linalg, only: get_angle, get_improper_dihedral_angle, modu
-  use raffle__rw_geom, only: basis_type, get_element_properties
+  use raffle__geom_rw, only: basis_type, get_element_properties
   use extended_geom, only: extended_basis_type
   use elements, only: &
        element_type, element_bond_type, &
diff --git a/src/fortran/lib/mod_distribs_container.f90 b/src/fortran/lib/mod_distribs_container.f90
index 5df0e39d..16181c6c 100644
--- a/src/fortran/lib/mod_distribs_container.f90
+++ b/src/fortran/lib/mod_distribs_container.f90
@@ -13,7 +13,7 @@ module raffle__distribs_container
   use raffle__error_handling, only: stop_program
   use raffle__misc, only: set, icount, strip_null, sort_str
   use raffle__misc_maths, only: triangular_number, set_difference
-  use raffle__rw_geom, only: basis_type, get_element_properties
+  use raffle__geom_rw, only: basis_type, get_element_properties
   use elements, only: &
        element_type, element_bond_type, &
        element_database, element_bond_database
diff --git a/src/fortran/lib/mod_distribs_host.f90 b/src/fortran/lib/mod_distribs_host.f90
index fbcde8ff..099a07d6 100644
--- a/src/fortran/lib/mod_distribs_host.f90
+++ b/src/fortran/lib/mod_distribs_host.f90
@@ -7,7 +7,7 @@ module raffle__distribs_host
   !! the element database.
   use raffle__constants, only: real32
   use raffle__error_handling, only: stop_program
-  use raffle__rw_geom, only: basis_type
+  use raffle__geom_rw, only: basis_type
   use elements, only: element_type
   use raffle__distribs, only: distribs_type
   implicit none
diff --git a/src/fortran/lib/mod_evaluator.f90 b/src/fortran/lib/mod_evaluator.f90
index 66935800..0f867acd 100644
--- a/src/fortran/lib/mod_evaluator.f90
+++ b/src/fortran/lib/mod_evaluator.f90
@@ -8,7 +8,7 @@ module evaluator
   use raffle__constants, only: real32
   use raffle__misc_linalg, only: modu, get_distance, get_angle, get_dihedral_angle, &
        get_improper_dihedral_angle
-  use raffle__rw_geom, only: basis_type
+  use raffle__geom_rw, only: basis_type
   use extended_geom, only: extended_basis_type
   use raffle__dist_calcs, only: get_min_dist_between_point_and_atom
   use raffle__distribs_container, only: distribs_container_type
diff --git a/src/fortran/lib/mod_extended_geom.f90 b/src/fortran/lib/mod_extended_geom.f90
index 9c954c42..5dd371e5 100644
--- a/src/fortran/lib/mod_extended_geom.f90
+++ b/src/fortran/lib/mod_extended_geom.f90
@@ -6,7 +6,7 @@ module extended_geom
   !! calculating interactions between atoms that are not within the unit cell.
   use raffle__constants, only: real32, pi
   use raffle__misc_linalg, only: modu, cross, inverse_3x3
-  use raffle__rw_geom, only: basis_type, species_type
+  use raffle__geom_rw, only: basis_type, species_type
   implicit none
 
 
diff --git a/src/fortran/lib/mod_generator.f90 b/src/fortran/lib/mod_generator.f90
index 1d977778..b1e7b614 100644
--- a/src/fortran/lib/mod_generator.f90
+++ b/src/fortran/lib/mod_generator.f90
@@ -9,7 +9,7 @@ module generator
   use raffle__constants, only: real32
   use raffle__misc_linalg, only: modu
   use raffle__misc, only: strip_null, set
-  use raffle__rw_geom, only: basis_type
+  use raffle__geom_rw, only: basis_type
   use extended_geom, only: extended_basis_type
   use raffle__distribs_container, only: distribs_container_type
 
diff --git a/src/fortran/lib/mod_rw_geom.f90 b/src/fortran/lib/mod_geom_rw.f90
similarity index 99%
rename from src/fortran/lib/mod_rw_geom.f90
rename to src/fortran/lib/mod_geom_rw.f90
index 1e8afc70..34ba60c0 100644
--- a/src/fortran/lib/mod_rw_geom.f90
+++ b/src/fortran/lib/mod_geom_rw.f90
@@ -1,4 +1,4 @@
-module raffle__rw_geom
+module raffle__geom_rw
   !! Module to store, read and write geometry files
   !!
   !! This module contains the procedures to read and write geometry files.
@@ -1905,4 +1905,4 @@ subroutine get_element_properties(element, charge, mass, radius)
   end subroutine get_element_properties
 !###############################################################################
 
-end module raffle__rw_geom
\ No newline at end of file
+end module raffle__geom_rw
\ No newline at end of file
diff --git a/src/fortran/lib/mod_geom_utils.f90 b/src/fortran/lib/mod_geom_utils.f90
index 578c9c0e..5ace258c 100644
--- a/src/fortran/lib/mod_geom_utils.f90
+++ b/src/fortran/lib/mod_geom_utils.f90
@@ -4,7 +4,7 @@ module raffle__geom_utils
   !! This module contains procedures that are used to manipulate the geometry
   !! of the system. The geometry type used is defined in the rw_geom module.
   use raffle__constants, only: pi,real32
-  use raffle__rw_geom, only: basis_type
+  use raffle__geom_rw, only: basis_type
   use raffle__misc_linalg, only: modu, get_angle
   implicit none
 
diff --git a/src/fortran/lib/mod_ml.f90 b/src/fortran/lib/mod_ml.f90
index b39ccac9..06c20f2e 100644
--- a/src/fortran/lib/mod_ml.f90
+++ b/src/fortran/lib/mod_ml.f90
@@ -1,7 +1,7 @@
 module machine_learning
   use raffle__constants, only: real32
   use raffle__misc_linalg, only: modu
-  use raffle__rw_geom, only: basis_type
+  use raffle__geom_rw, only: basis_type
 #ifdef ENABLE_ATHENA
   use athena
   use athena, only: graph_type, edge_type
diff --git a/src/wrapper/f90wrap_mod_distribs_container.f90 b/src/wrapper/f90wrap_mod_distribs_container.f90
index e34ef8e9..e42ca4f2 100644
--- a/src/wrapper/f90wrap_mod_distribs_container.f90
+++ b/src/wrapper/f90wrap_mod_distribs_container.f90
@@ -475,7 +475,7 @@ end subroutine f90wrap_raffle__dc__set_radius_distance_tol__binding__dc_type
 subroutine f90wrap_raffle__dc__create__binding__dc_type( &
      this, basis_list, deallocate_systems, energy_above_hull_list, n0 &
 )
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     use raffle__distribs_container, only: distribs_container_type
     implicit none
     
@@ -512,7 +512,7 @@ subroutine f90wrap_raffle__dc__update__binding__dc_type( &
        this, basis_list, &
          from_host, deallocate_systems, energy_above_hull_list, n0 &
 )
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     use raffle__distribs_container, only: distribs_container_type
     implicit none
     
@@ -575,7 +575,7 @@ end subroutine f90wrap_raffle__dc__deallocate_systems__binding__dc_type
 subroutine f90wrap_raffle__dc__add_basis__binding__dc_type( &
      this, basis &
 )
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     use raffle__distribs_container, only: distribs_container_type
     implicit none
     
diff --git a/src/wrapper/f90wrap_mod_generator.f90 b/src/wrapper/f90wrap_mod_generator.f90
index 263263db..ebefa1b4 100644
--- a/src/wrapper/f90wrap_mod_generator.f90
+++ b/src/wrapper/f90wrap_mod_generator.f90
@@ -266,7 +266,7 @@ end subroutine f90wrap_raffle_generator_type__set__num_structures
 
 subroutine f90wrap_raffle_generator_type__get__host(this, f90wrap_host)
     use generator, only: raffle_generator_type
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     type raffle_generator_type_ptr_type
         type(raffle_generator_type), pointer :: p => NULL()
@@ -286,7 +286,7 @@ end subroutine f90wrap_raffle_generator_type__get__host
 
 subroutine f90wrap_raffle_generator_type__set__host(this, f90wrap_host)
     use generator, only: raffle_generator_type
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     type raffle_generator_type_ptr_type
         type(raffle_generator_type), pointer :: p => NULL()
@@ -466,7 +466,7 @@ end subroutine f90wrap_raffle_generator_type__array__method_probab
 subroutine f90wrap_raffle_generator_type__array_getitem__structures(f90wrap_this, f90wrap_i, structuresitem)
     
     use generator, only: raffle_generator_type
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     
     type raffle_generator_type_ptr_type
@@ -497,7 +497,7 @@ end subroutine f90wrap_raffle_generator_type__array_getitem__structures
 subroutine f90wrap_raffle_generator_type__array_setitem__structures(f90wrap_this, f90wrap_i, structuresitem)
     
     use generator, only: raffle_generator_type
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     
     type raffle_generator_type_ptr_type
@@ -528,7 +528,7 @@ end subroutine f90wrap_raffle_generator_type__array_setitem__structures
 subroutine f90wrap_raffle_generator_type__array_len__structures(f90wrap_this, f90wrap_n)
     
     use generator, only: raffle_generator_type
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     
     type raffle_generator_type_ptr_type
@@ -573,7 +573,7 @@ subroutine f90wrap_generator__raffle_generator_type_finalise(this)
 end subroutine f90wrap_generator__raffle_generator_type_finalise
 
 subroutine f90wrap_generator__set_host__binding__rgt(this, host)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     use generator, only: raffle_generator_type
     implicit none
     
@@ -660,7 +660,7 @@ subroutine f90wrap_generator__generate__binding__rgt( &
 end subroutine f90wrap_generator__generate__binding__rgt
 
 subroutine f90wrap_generator__evaluate__binding__rgt(this, ret_viability, basis)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     use generator, only: raffle_generator_type
     implicit none
     
@@ -681,7 +681,7 @@ subroutine f90wrap_generator__evaluate__binding__rgt(this, ret_viability, basis)
 end subroutine f90wrap_generator__evaluate__binding__rgt
 
 subroutine f90wrap_generator__get_structures__binding__rgt(this, ret_structures)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     use generator, only: raffle_generator_type
     implicit none
 
diff --git a/src/wrapper/f90wrap_mod_rw_geom.f90 b/src/wrapper/f90wrap_mod_rw_geom.f90
index ffe71c26..6759892b 100644
--- a/src/wrapper/f90wrap_mod_rw_geom.f90
+++ b/src/wrapper/f90wrap_mod_rw_geom.f90
@@ -1,7 +1,7 @@
-! Module raffle__rw_geom defined in file ../src/lib/mod_rw_geom.f90
+! Module raffle__geom_rw defined in file ../src/lib/mod_rw_geom.f90
 
 subroutine f90wrap_species_type__array__atom(this, nd, dtype, dshape, dloc)
-    use raffle__rw_geom, only: species_type
+    use raffle__geom_rw, only: species_type
     use, intrinsic :: iso_c_binding, only : c_int
     implicit none
     type species_type_ptr_type
@@ -26,7 +26,7 @@ subroutine f90wrap_species_type__array__atom(this, nd, dtype, dshape, dloc)
 end subroutine f90wrap_species_type__array__atom
 
 subroutine f90wrap_species_type__get__mass(this, f90wrap_mass)
-    use raffle__rw_geom, only: species_type
+    use raffle__geom_rw, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -40,7 +40,7 @@ subroutine f90wrap_species_type__get__mass(this, f90wrap_mass)
 end subroutine f90wrap_species_type__get__mass
 
 subroutine f90wrap_species_type__set__mass(this, f90wrap_mass)
-    use raffle__rw_geom, only: species_type
+    use raffle__geom_rw, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -54,7 +54,7 @@ subroutine f90wrap_species_type__set__mass(this, f90wrap_mass)
 end subroutine f90wrap_species_type__set__mass
 
 subroutine f90wrap_species_type__get__charge(this, f90wrap_charge)
-    use raffle__rw_geom, only: species_type
+    use raffle__geom_rw, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -68,7 +68,7 @@ subroutine f90wrap_species_type__get__charge(this, f90wrap_charge)
 end subroutine f90wrap_species_type__get__charge
 
 subroutine f90wrap_species_type__set__charge(this, f90wrap_charge)
-    use raffle__rw_geom, only: species_type
+    use raffle__geom_rw, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -82,7 +82,7 @@ subroutine f90wrap_species_type__set__charge(this, f90wrap_charge)
 end subroutine f90wrap_species_type__set__charge
 
 subroutine f90wrap_species_type__get__radius(this, f90wrap_radius)
-    use raffle__rw_geom, only: species_type
+    use raffle__geom_rw, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -96,7 +96,7 @@ subroutine f90wrap_species_type__get__radius(this, f90wrap_radius)
 end subroutine f90wrap_species_type__get__radius
 
 subroutine f90wrap_species_type__set__radius(this, f90wrap_radius)
-    use raffle__rw_geom, only: species_type
+    use raffle__geom_rw, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -110,7 +110,7 @@ subroutine f90wrap_species_type__set__radius(this, f90wrap_radius)
 end subroutine f90wrap_species_type__set__radius
 
 subroutine f90wrap_species_type__get__name(this, f90wrap_name)
-    use raffle__rw_geom, only: species_type
+    use raffle__geom_rw, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -124,7 +124,7 @@ subroutine f90wrap_species_type__get__name(this, f90wrap_name)
 end subroutine f90wrap_species_type__get__name
 
 subroutine f90wrap_species_type__set__name(this, f90wrap_name)
-    use raffle__rw_geom, only: species_type
+    use raffle__geom_rw, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -138,7 +138,7 @@ subroutine f90wrap_species_type__set__name(this, f90wrap_name)
 end subroutine f90wrap_species_type__set__name
 
 subroutine f90wrap_species_type__get__num(this, f90wrap_num)
-    use raffle__rw_geom, only: species_type
+    use raffle__geom_rw, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -152,7 +152,7 @@ subroutine f90wrap_species_type__get__num(this, f90wrap_num)
 end subroutine f90wrap_species_type__get__num
 
 subroutine f90wrap_species_type__set__num(this, f90wrap_num)
-    use raffle__rw_geom, only: species_type
+    use raffle__geom_rw, only: species_type
     implicit none
     type species_type_ptr_type
         type(species_type), pointer :: p => NULL()
@@ -166,7 +166,7 @@ subroutine f90wrap_species_type__set__num(this, f90wrap_num)
 end subroutine f90wrap_species_type__set__num
 
 subroutine f90wrap_rw_geom__species_type_initialise(this)
-    use raffle__rw_geom, only: species_type
+    use raffle__geom_rw, only: species_type
     implicit none
     
     type species_type_ptr_type
@@ -179,7 +179,7 @@ subroutine f90wrap_rw_geom__species_type_initialise(this)
 end subroutine f90wrap_rw_geom__species_type_initialise
 
 subroutine f90wrap_rw_geom__species_type_finalise(this)
-    use raffle__rw_geom, only: species_type
+    use raffle__geom_rw, only: species_type
     implicit none
     
     type species_type_ptr_type
@@ -193,7 +193,7 @@ end subroutine f90wrap_rw_geom__species_type_finalise
 
 subroutine f90wrap_basis_type__array_getitem__spec(f90wrap_this, f90wrap_i, specitem)
     
-    use raffle__rw_geom, only: basis_type, species_type
+    use raffle__geom_rw, only: basis_type, species_type
     implicit none
     
     type basis_type_ptr_type
@@ -223,7 +223,7 @@ end subroutine f90wrap_basis_type__array_getitem__spec
 
 subroutine f90wrap_basis_type__array_setitem__spec(f90wrap_this, f90wrap_i, specitem)
     
-    use raffle__rw_geom, only: basis_type, species_type
+    use raffle__geom_rw, only: basis_type, species_type
     implicit none
     
     type basis_type_ptr_type
@@ -253,7 +253,7 @@ end subroutine f90wrap_basis_type__array_setitem__spec
 
 subroutine f90wrap_basis_type__array_len__spec(f90wrap_this, f90wrap_n)
     
-    use raffle__rw_geom, only: basis_type, species_type
+    use raffle__geom_rw, only: basis_type, species_type
     implicit none
     
     type basis_type_ptr_type
@@ -275,7 +275,7 @@ subroutine f90wrap_basis_type__array_len__spec(f90wrap_this, f90wrap_n)
 end subroutine f90wrap_basis_type__array_len__spec
 
 subroutine f90wrap_basis_type__get__nspec(this, f90wrap_nspec)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -289,7 +289,7 @@ subroutine f90wrap_basis_type__get__nspec(this, f90wrap_nspec)
 end subroutine f90wrap_basis_type__get__nspec
 
 subroutine f90wrap_basis_type__set__nspec(this, f90wrap_nspec)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -303,7 +303,7 @@ subroutine f90wrap_basis_type__set__nspec(this, f90wrap_nspec)
 end subroutine f90wrap_basis_type__set__nspec
 
 subroutine f90wrap_basis_type__get__natom(this, f90wrap_natom)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -317,7 +317,7 @@ subroutine f90wrap_basis_type__get__natom(this, f90wrap_natom)
 end subroutine f90wrap_basis_type__get__natom
 
 subroutine f90wrap_basis_type__set__natom(this, f90wrap_natom)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -331,7 +331,7 @@ subroutine f90wrap_basis_type__set__natom(this, f90wrap_natom)
 end subroutine f90wrap_basis_type__set__natom
 
 subroutine f90wrap_basis_type__get__energy(this, f90wrap_energy)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -345,7 +345,7 @@ subroutine f90wrap_basis_type__get__energy(this, f90wrap_energy)
 end subroutine f90wrap_basis_type__get__energy
 
 subroutine f90wrap_basis_type__set__energy(this, f90wrap_energy)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -359,7 +359,7 @@ subroutine f90wrap_basis_type__set__energy(this, f90wrap_energy)
 end subroutine f90wrap_basis_type__set__energy
 
 subroutine f90wrap_basis_type__array__lat(this, nd, dtype, dshape, dloc)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     use, intrinsic :: iso_c_binding, only : c_int
     implicit none
     type basis_type_ptr_type
@@ -380,7 +380,7 @@ subroutine f90wrap_basis_type__array__lat(this, nd, dtype, dshape, dloc)
 end subroutine f90wrap_basis_type__array__lat
 
 subroutine f90wrap_basis_type__get__lcart(this, f90wrap_lcart)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -394,7 +394,7 @@ subroutine f90wrap_basis_type__get__lcart(this, f90wrap_lcart)
 end subroutine f90wrap_basis_type__get__lcart
 
 subroutine f90wrap_basis_type__set__lcart(this, f90wrap_lcart)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -408,7 +408,7 @@ subroutine f90wrap_basis_type__set__lcart(this, f90wrap_lcart)
 end subroutine f90wrap_basis_type__set__lcart
 
 subroutine f90wrap_basis_type__array__pbc(this, nd, dtype, dshape, dloc)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     use, intrinsic :: iso_c_binding, only : c_int
     implicit none
     type basis_type_ptr_type
@@ -429,7 +429,7 @@ subroutine f90wrap_basis_type__array__pbc(this, nd, dtype, dshape, dloc)
 end subroutine f90wrap_basis_type__array__pbc
 
 subroutine f90wrap_basis_type__get__sysname(this, f90wrap_sysname)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -443,7 +443,7 @@ subroutine f90wrap_basis_type__get__sysname(this, f90wrap_sysname)
 end subroutine f90wrap_basis_type__get__sysname
 
 subroutine f90wrap_basis_type__set__sysname(this, f90wrap_sysname)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     type basis_type_ptr_type
         type(basis_type), pointer :: p => NULL()
@@ -457,7 +457,7 @@ subroutine f90wrap_basis_type__set__sysname(this, f90wrap_sysname)
 end subroutine f90wrap_basis_type__set__sysname
 
 subroutine f90wrap_rw_geom__basis_type_initialise(this)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     
     type basis_type_ptr_type
@@ -470,7 +470,7 @@ subroutine f90wrap_rw_geom__basis_type_initialise(this)
 end subroutine f90wrap_rw_geom__basis_type_initialise
 
 subroutine f90wrap_rw_geom__basis_type_finalise(this)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     
     type basis_type_ptr_type
@@ -488,7 +488,7 @@ end subroutine f90wrap_rw_geom__basis_type_finalise
 
 subroutine f90wrap_basis_type_xnum_array__array_getitem__items( &
     this, f90wrap_i, itemsitem)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
 
     type basis_type_xnum_array
@@ -517,7 +517,7 @@ subroutine f90wrap_basis_type_xnum_array__array_getitem__items( &
 end subroutine f90wrap_basis_type_xnum_array__array_getitem__items
 
 subroutine f90wrap_basis_type_xnum_array__array_setitem__items(this, f90wrap_i, itemsitem)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
 
     type basis_type_xnum_array
@@ -546,7 +546,7 @@ subroutine f90wrap_basis_type_xnum_array__array_setitem__items(this, f90wrap_i,
 end subroutine f90wrap_basis_type_xnum_array__array_setitem__items
 
 subroutine f90wrap_basis_type_xnum_array__array_len__items(this, f90wrap_n)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
 
     type basis_type_xnum_array
@@ -564,7 +564,7 @@ subroutine f90wrap_basis_type_xnum_array__array_len__items(this, f90wrap_n)
 end subroutine f90wrap_basis_type_xnum_array__array_len__items
 
 subroutine f90wrap_basis_type_xnum_array__array_alloc__items(this, num)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
 
     type basis_type_xnum_array
@@ -584,7 +584,7 @@ subroutine f90wrap_basis_type_xnum_array__array_alloc__items(this, num)
 end subroutine f90wrap_basis_type_xnum_array__array_alloc__items
 
 subroutine f90wrap_basis_type_xnum_array__array_dealloc__items(this)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
 
     type basis_type_xnum_array
@@ -603,7 +603,7 @@ subroutine f90wrap_basis_type_xnum_array__array_dealloc__items(this)
 end subroutine f90wrap_basis_type_xnum_array__array_dealloc__items
 
 subroutine f90wrap_rw_geom__basis_type_xnum_array_initialise(this)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
 
     type basis_type_xnum_array
@@ -620,7 +620,7 @@ subroutine f90wrap_rw_geom__basis_type_xnum_array_initialise(this)
 end subroutine f90wrap_rw_geom__basis_type_xnum_array_initialise
 
 subroutine f90wrap_rw_geom__basis_type_xnum_array_finalise(this)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
 
     type basis_type_xnum_array
@@ -642,7 +642,7 @@ end subroutine f90wrap_rw_geom__basis_type_xnum_array_finalise
 subroutine f90wrap_rw_geom__allocate_species__binding__basis_type( &
        this, num_species, species_symbols, species_count, atoms, n0, &
        n1, n2, n3)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     
     type basis_type_ptr_type
@@ -672,7 +672,7 @@ subroutine f90wrap_rw_geom__allocate_species__binding__basis_type( &
 end subroutine f90wrap_rw_geom__allocate_species__binding__basis_type
 
 subroutine f90wrap_rw_geom__convert__binding__basis_type(this)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     
     type basis_type_ptr_type
@@ -685,7 +685,7 @@ subroutine f90wrap_rw_geom__convert__binding__basis_type(this)
 end subroutine f90wrap_rw_geom__convert__binding__basis_type
 
 subroutine f90wrap_rw_geom__copy__binding__basis_type(this, basis, length)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     
     type basis_type_ptr_type
@@ -702,7 +702,7 @@ subroutine f90wrap_rw_geom__copy__binding__basis_type(this, basis, length)
 end subroutine f90wrap_rw_geom__copy__binding__basis_type
 
 subroutine f90wrap_rw_geom__get_lattice_constants__binding__basis_type(this, ret_output, radians)
-    use raffle__rw_geom, only: basis_type
+    use raffle__geom_rw, only: basis_type
     implicit none
     
     type basis_type_ptr_type
@@ -717,7 +717,7 @@ subroutine f90wrap_rw_geom__get_lattice_constants__binding__basis_type(this, ret
 end subroutine f90wrap_rw_geom__get_lattice_constants__binding__basis_type
 
 subroutine f90wrap_rw_geom__geom_read(unit, basis, length, iostat)
-    use raffle__rw_geom, only: geom_read, basis_type
+    use raffle__geom_rw, only: geom_read, basis_type
     implicit none
     
     type basis_type_ptr_type
@@ -734,7 +734,7 @@ subroutine f90wrap_rw_geom__geom_read(unit, basis, length, iostat)
 end subroutine f90wrap_rw_geom__geom_read
 
 subroutine f90wrap_rw_geom__geom_write(unit, basis)
-    use raffle__rw_geom, only: geom_write, basis_type
+    use raffle__geom_rw, only: geom_write, basis_type
     implicit none
     
     type basis_type_ptr_type
@@ -748,7 +748,7 @@ subroutine f90wrap_rw_geom__geom_write(unit, basis)
 end subroutine f90wrap_rw_geom__geom_write
 
 subroutine f90wrap_rw_geom__get_element_properties(element, charge, mass, radius)
-    use raffle__rw_geom, only: get_element_properties
+    use raffle__geom_rw, only: get_element_properties
     implicit none
     
     character(3), intent(in) :: element
@@ -764,36 +764,36 @@ subroutine f90wrap_rw_geom__get_element_properties(element, charge, mass, radius
 end subroutine f90wrap_rw_geom__get_element_properties
 
 subroutine f90wrap_rw_geom__get__igeom_input(f90wrap_igeom_input)
-    use raffle__rw_geom, only: raffle__rw_geom_igeom_input => igeom_input
+    use raffle__geom_rw, only: raffle__geom_rw_igeom_input => igeom_input
     implicit none
     integer, intent(out) :: f90wrap_igeom_input
     
-    f90wrap_igeom_input = raffle__rw_geom_igeom_input
+    f90wrap_igeom_input = raffle__geom_rw_igeom_input
 end subroutine f90wrap_rw_geom__get__igeom_input
 
 subroutine f90wrap_rw_geom__set__igeom_input(f90wrap_igeom_input)
-    use raffle__rw_geom, only: raffle__rw_geom_igeom_input => igeom_input
+    use raffle__geom_rw, only: raffle__geom_rw_igeom_input => igeom_input
     implicit none
     integer, intent(in) :: f90wrap_igeom_input
     
-    raffle__rw_geom_igeom_input = f90wrap_igeom_input
+    raffle__geom_rw_igeom_input = f90wrap_igeom_input
 end subroutine f90wrap_rw_geom__set__igeom_input
 
 subroutine f90wrap_rw_geom__get__igeom_output(f90wrap_igeom_output)
-    use raffle__rw_geom, only: raffle__rw_geom_igeom_output => igeom_output
+    use raffle__geom_rw, only: raffle__geom_rw_igeom_output => igeom_output
     implicit none
     integer, intent(out) :: f90wrap_igeom_output
     
-    f90wrap_igeom_output = raffle__rw_geom_igeom_output
+    f90wrap_igeom_output = raffle__geom_rw_igeom_output
 end subroutine f90wrap_rw_geom__get__igeom_output
 
 subroutine f90wrap_rw_geom__set__igeom_output(f90wrap_igeom_output)
-    use raffle__rw_geom, only: raffle__rw_geom_igeom_output => igeom_output
+    use raffle__geom_rw, only: raffle__geom_rw_igeom_output => igeom_output
     implicit none
     integer, intent(in) :: f90wrap_igeom_output
     
-    raffle__rw_geom_igeom_output = f90wrap_igeom_output
+    raffle__geom_rw_igeom_output = f90wrap_igeom_output
 end subroutine f90wrap_rw_geom__set__igeom_output
 
-! End of module raffle__rw_geom defined in file ../src/lib/mod_rw_geom.f90
+! End of module raffle__geom_rw defined in file ../src/lib/mod_rw_geom.f90
 
diff --git a/test/test_atom_adder.f90 b/test/test_atom_adder.f90
index 435d502c..df1cff1d 100644
--- a/test/test_atom_adder.f90
+++ b/test/test_atom_adder.f90
@@ -3,7 +3,7 @@ program test_atom_adder
   use add_atom
   use raffle__distribs_container, only: distribs_container_type
   use raffle__constants, only: real32
-  use raffle__rw_geom, only: basis_type
+  use raffle__geom_rw, only: basis_type
   use extended_geom, only: extended_basis_type
   implicit none
 
diff --git a/test/test_dist_calcs.f90 b/test/test_dist_calcs.f90
index 4a26c788..8ddbd76d 100644
--- a/test/test_dist_calcs.f90
+++ b/test/test_dist_calcs.f90
@@ -1,7 +1,7 @@
 program test_edit_geom
   !! Test program for the module edit_geom.
   use raffle__constants, only: real32
-  use raffle__rw_geom, only: basis_type
+  use raffle__geom_rw, only: basis_type
   use raffle__misc_linalg, only: modu
   use raffle__dist_calcs, only: &
        get_min_dist, &
diff --git a/test/test_distribs_container.f90 b/test/test_distribs_container.f90
index eaf988b1..5eaf849c 100644
--- a/test/test_distribs_container.f90
+++ b/test/test_distribs_container.f90
@@ -3,7 +3,7 @@ program test_distribs_container
   use raffle__distribs_container, only: &
        distribs_container_type
   use raffle__constants, only: real32, pi
-  use raffle__rw_geom, only: basis_type
+  use raffle__geom_rw, only: basis_type
   implicit none
 
   logical :: success = .true.
diff --git a/test/test_elements.f90 b/test/test_elements.f90
index 3f142075..301b5eb5 100644
--- a/test/test_elements.f90
+++ b/test/test_elements.f90
@@ -1,6 +1,6 @@
 program test_mod_elements
   use elements
-  use raffle__rw_geom, only: get_element_properties
+  use raffle__geom_rw, only: get_element_properties
   use raffle__constants, only: real32
   implicit none
 
diff --git a/test/test_evaluator_BTO.f90 b/test/test_evaluator_BTO.f90
index 9d382835..4b8a1007 100644
--- a/test/test_evaluator_BTO.f90
+++ b/test/test_evaluator_BTO.f90
@@ -2,7 +2,7 @@ program test_evaluator_BTO
   use raffle__error_handling
   use raffle__constants, only: real32, pi
   use raffle__misc_linalg, only: modu
-  use raffle__rw_geom, only: basis_type, geom_write
+  use raffle__geom_rw, only: basis_type, geom_write
   use extended_geom, only: extended_basis_type
   use evaluator, only: evaluate_point
   use generator, only: raffle_generator_type
diff --git a/test/test_evaluator_C.f90 b/test/test_evaluator_C.f90
index f0a0d876..561091b7 100644
--- a/test/test_evaluator_C.f90
+++ b/test/test_evaluator_C.f90
@@ -2,7 +2,7 @@ program test_evaluator
   use raffle__error_handling
   use raffle__constants, only: real32, pi
   use raffle__misc_linalg, only: modu
-  use raffle__rw_geom, only: basis_type, geom_write
+  use raffle__geom_rw, only: basis_type, geom_write
   use extended_geom, only: extended_basis_type
   use evaluator, only: evaluate_point
   use generator, only: raffle_generator_type
diff --git a/test/test_generator.f90 b/test/test_generator.f90
index 88826be5..b5564417 100644
--- a/test/test_generator.f90
+++ b/test/test_generator.f90
@@ -1,7 +1,7 @@
 program test_generator
   use raffle__error_handling
   use raffle__constants, only: real32
-  use raffle__rw_geom, only: basis_type
+  use raffle__geom_rw, only: basis_type
   use generator, only: raffle_generator_type, stoichiometry_type
   implicit none
 
diff --git a/test/test_geom_utils.f90 b/test/test_geom_utils.f90
index b7f12c3f..b8728fc2 100644
--- a/test/test_geom_utils.f90
+++ b/test/test_geom_utils.f90
@@ -1,7 +1,7 @@
 program test_geom_utils
   !! Test program for the module edit_geom.
   use raffle__constants, only: real32
-  use raffle__rw_geom, only: basis_type
+  use raffle__geom_rw, only: basis_type
   use raffle__misc_linalg, only: modu
   use raffle__geom_utils, only: basis_merge
 
diff --git a/test/test_rw_geom.f90 b/test/test_rw_geom.f90
index 65a0682f..c999d849 100644
--- a/test/test_rw_geom.f90
+++ b/test/test_rw_geom.f90
@@ -1,7 +1,7 @@
 program test_rw_geom
   !! Test program for the module rw_geom.
   use raffle__constants, only: pi,real32
-  use raffle__rw_geom, only: &
+  use raffle__geom_rw, only: &
        basis_type, &
        geom_read, geom_write, &
        igeom_input, igeom_output, &

From ed4aa6a6d5886aaa6a53714d1675871c754dff2c Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 12:24:04 +0100
Subject: [PATCH 18/38] Rename elements to raffle__element_utils

---
 src/fortran/lib/mod_distribs.f90                            | 2 +-
 src/fortran/lib/mod_distribs_container.f90                  | 2 +-
 src/fortran/lib/mod_distribs_host.f90                       | 2 +-
 src/fortran/lib/{mod_elements.f90 => mod_element_utils.f90} | 4 ++--
 test/{test_elements.f90 => test_element_utils.f90}          | 6 +++---
 5 files changed, 8 insertions(+), 8 deletions(-)
 rename src/fortran/lib/{mod_elements.f90 => mod_element_utils.f90} (99%)
 rename test/{test_elements.f90 => test_element_utils.f90} (97%)

diff --git a/src/fortran/lib/mod_distribs.f90 b/src/fortran/lib/mod_distribs.f90
index ae39158d..1f10ebab 100644
--- a/src/fortran/lib/mod_distribs.f90
+++ b/src/fortran/lib/mod_distribs.f90
@@ -12,7 +12,7 @@ module raffle__distribs
   use raffle__misc_linalg, only: get_angle, get_improper_dihedral_angle, modu
   use raffle__geom_rw, only: basis_type, get_element_properties
   use extended_geom, only: extended_basis_type
-  use elements, only: &
+  use raffle__element_utils, only: &
        element_type, element_bond_type, &
        element_database, element_bond_database
   implicit none
diff --git a/src/fortran/lib/mod_distribs_container.f90 b/src/fortran/lib/mod_distribs_container.f90
index 16181c6c..5f7846a2 100644
--- a/src/fortran/lib/mod_distribs_container.f90
+++ b/src/fortran/lib/mod_distribs_container.f90
@@ -14,7 +14,7 @@ module raffle__distribs_container
   use raffle__misc, only: set, icount, strip_null, sort_str
   use raffle__misc_maths, only: triangular_number, set_difference
   use raffle__geom_rw, only: basis_type, get_element_properties
-  use elements, only: &
+  use raffle__element_utils, only: &
        element_type, element_bond_type, &
        element_database, element_bond_database
   use raffle__distribs, only: distribs_base_type, distribs_type, get_distrib
diff --git a/src/fortran/lib/mod_distribs_host.f90 b/src/fortran/lib/mod_distribs_host.f90
index 099a07d6..5de30cbb 100644
--- a/src/fortran/lib/mod_distribs_host.f90
+++ b/src/fortran/lib/mod_distribs_host.f90
@@ -8,7 +8,7 @@ module raffle__distribs_host
   use raffle__constants, only: real32
   use raffle__error_handling, only: stop_program
   use raffle__geom_rw, only: basis_type
-  use elements, only: element_type
+  use raffle__element_utils, only: element_type
   use raffle__distribs, only: distribs_type
   implicit none
 
diff --git a/src/fortran/lib/mod_elements.f90 b/src/fortran/lib/mod_element_utils.f90
similarity index 99%
rename from src/fortran/lib/mod_elements.f90
rename to src/fortran/lib/mod_element_utils.f90
index bda0c749..b0dedc30 100644
--- a/src/fortran/lib/mod_elements.f90
+++ b/src/fortran/lib/mod_element_utils.f90
@@ -1,4 +1,4 @@
-module elements
+module raffle__element_utils
   !! Module for storing and handling element and bond data.
   !!
   !! This module contains the element and bond types, and the element and bond
@@ -191,4 +191,4 @@ subroutine set_bond(this, element_1, element_2, in_database)
   end subroutine set_bond
 !###############################################################################
 
-end module elements
\ No newline at end of file
+end module raffle__element_utils
\ No newline at end of file
diff --git a/test/test_elements.f90 b/test/test_element_utils.f90
similarity index 97%
rename from test/test_elements.f90
rename to test/test_element_utils.f90
index 301b5eb5..48175cd6 100644
--- a/test/test_elements.f90
+++ b/test/test_element_utils.f90
@@ -1,5 +1,5 @@
-program test_mod_elements
-  use elements
+program test_mod_element_utils
+  use raffle__element_utils
   use raffle__geom_rw, only: get_element_properties
   use raffle__constants, only: real32
   implicit none
@@ -132,4 +132,4 @@ subroutine assert(condition, message, success)
     end if
   end subroutine assert
 
-end program test_mod_elements
\ No newline at end of file
+end program test_mod_element_utils
\ No newline at end of file

From 9f769ff056ecafc31df7056a16db3cbdb9597275 Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 12:25:25 +0100
Subject: [PATCH 19/38] Add comments

---
 src/fortran/lib/mod_error_handling.f90 | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/src/fortran/lib/mod_error_handling.f90 b/src/fortran/lib/mod_error_handling.f90
index cceb12fc..7af24c3a 100644
--- a/src/fortran/lib/mod_error_handling.f90
+++ b/src/fortran/lib/mod_error_handling.f90
@@ -1,4 +1,8 @@
 module raffle__error_handling
+  !! Module for handling errors in the program.
+  !!
+  !! This module provides the expected procedure for stopping a program.
+  !! If in testing mode, the stop can be suppressed.
   implicit none
   logical :: test_error_handling = .false.
   
@@ -10,6 +14,7 @@ module raffle__error_handling
 
 contains
 
+!###############################################################################
   module subroutine stop_program(message, exit_code)
     !! Stop the program and print an error message.
     implicit none
@@ -29,5 +34,6 @@ module subroutine stop_program(message, exit_code)
        stop exit_code_
     end if
   end subroutine stop_program
+!###############################################################################
 
 end module raffle__error_handling
\ No newline at end of file

From 159811f50c3090aa193a8243287b3468755eb5af Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 12:40:15 +0100
Subject: [PATCH 20/38] Add walk step size parameters

---
 src/fortran/lib/mod_atom_adder.f90    |  20 +++-
 src/fortran/lib/mod_generator.f90     |   2 +
 src/raffle/raffle.py                  |  52 ++++++++
 src/wrapper/f90wrap_mod_generator.f90 | 166 +++++++++++++++++++++++---
 4 files changed, 220 insertions(+), 20 deletions(-)

diff --git a/src/fortran/lib/mod_atom_adder.f90 b/src/fortran/lib/mod_atom_adder.f90
index 136bef32..641a5c5a 100644
--- a/src/fortran/lib/mod_atom_adder.f90
+++ b/src/fortran/lib/mod_atom_adder.f90
@@ -172,7 +172,9 @@ end function add_atom_rand
 !###############################################################################
   function add_atom_walk( distribs_container, &
        basis, atom_ignore_list, &
-       radius_list, max_attempts, viable &
+       radius_list, max_attempts, &
+       step_size_coarse, step_size_fine, &
+       viable &
   ) result(point)
     !! Random walk placement method.
     !!
@@ -192,6 +194,8 @@ function add_atom_walk( distribs_container, &
     !! Structure to add atom to.
     integer, intent(in) :: max_attempts
     !! Limit on number of attempts.
+    real(real32), intent(in) :: step_size_coarse, step_size_fine
+    !! Step sizes for random walk.
     logical, intent(out) :: viable
     !! Boolean to indicate if point is viable.
     integer, dimension(:,:), intent(in) :: atom_ignore_list
@@ -252,10 +256,10 @@ function add_atom_walk( distribs_container, &
        call random_number(rtmp1)
        if(nattempt.ge.10) then 
           test_vector = site_vector + &
-               ( rvec1 * 2._real32 - 1._real32 ) * 0.1_real32 / abc
+               ( rvec1 * 2._real32 - 1._real32 ) * step_size_fine / abc
        else
           test_vector = site_vector + &
-          ( rvec1 * 2._real32 - 1._real32 ) / abc
+          ( rvec1 * 2._real32 - 1._real32 ) * step_size_coarse / abc
        end if
        test_vector = test_vector - floor(test_vector)
 
@@ -300,7 +304,9 @@ end function add_atom_walk
   function add_atom_growth( distribs_container, &
        prior_point, prior_species, &
        basis, atom_ignore_list, &
-       radius_list, max_attempts, viable &
+       radius_list, max_attempts, &
+       step_size_coarse, step_size_fine, &
+       viable &
   ) result(point)
     !! Random walk placement method.
     !!
@@ -324,6 +330,8 @@ function add_atom_growth( distribs_container, &
     !! Structure to add atom to.
     integer, intent(in) :: max_attempts
     !! Limit on number of attempts.
+    real(real32), intent(in) :: step_size_coarse, step_size_fine
+    !! Step sizes for random walk.
     logical, intent(out) :: viable
     !! Boolean to indicate if point is viable.
     integer, dimension(:,:), intent(in) :: atom_ignore_list
@@ -420,10 +428,10 @@ function add_atom_growth( distribs_container, &
        call random_number(rtmp1)
        if(nattempt.ge.10) then 
           test_vector = site_vector + &
-               ( rvec1 * 2._real32 - 1._real32 ) * 0.1_real32 / abc
+               ( rvec1 * 2._real32 - 1._real32 ) * step_size_fine / abc
        else
           test_vector = site_vector + &
-          ( rvec1 * 2._real32 - 1._real32 ) / abc
+          ( rvec1 * 2._real32 - 1._real32 ) * step_size_coarse / abc
        end if 
        test_vector = test_vector - floor(test_vector)
 
diff --git a/src/fortran/lib/mod_generator.f90 b/src/fortran/lib/mod_generator.f90
index b1e7b614..629d9ca4 100644
--- a/src/fortran/lib/mod_generator.f90
+++ b/src/fortran/lib/mod_generator.f90
@@ -604,6 +604,7 @@ module function generate_structure( &
                 basis, &
                 placement_list_shuffled(iplaced+1:,:), &
                 [ this%distributions%bond_info(:)%radius_covalent ], &
+                this%walk_step_size_coarse, this%walk_step_size_fine, &
                 this%max_attempts, &
                 viable &
           )
@@ -629,6 +630,7 @@ module function generate_structure( &
                    basis, &
                    placement_list_shuffled(iplaced+1:,:), &
                    [ this%distributions%bond_info(:)%radius_covalent ], &
+                   this%walk_step_size_coarse, this%walk_step_size_fine, &
                    this%max_attempts, &
                    viable &
              )
diff --git a/src/raffle/raffle.py b/src/raffle/raffle.py
index 6acfbfc5..e62f0ca1 100644
--- a/src/raffle/raffle.py
+++ b/src/raffle/raffle.py
@@ -1745,6 +1745,20 @@ def set_max_attempts(self, max_attempts):
             """
             self.max_attempts = max_attempts
 
+        def set_walk_step_size(self, coarse=None, fine=None):
+            """
+            Parameters
+            ----------
+            this : unknown
+            coarse : float
+            fine: float
+             
+            """
+            if coarse is not None:
+                self.walk_step_size_coarse = coarse
+            if fine is not None:
+                self.walk_step_size_fine = fine
+        
         def set_host(self, host):
             """
             set_host__binding__raffle_generator(self, host)
@@ -2028,6 +2042,44 @@ def max_attempts(self, max_attempts):
             _raffle.f90wrap_raffle_generator_type__set__max_attempts(self._handle, \
                 max_attempts)
 
+        @property
+        def walk_step_size_coarse(self):
+            """
+            Element walk_step_size_coarse ftype=real(real12) pytype=float
+            
+            
+            Defined at \
+                /Users/nedtaylor/DCoding/DGit/raffle/src/fortran/lib/mod_generator.f90 line \
+                60
+            
+            """
+            return \
+                _raffle.f90wrap_raffle_generator_type__get__walk_step_size_coarse(self._handle)
+        
+        @walk_step_size_coarse.setter
+        def walk_step_size_coarse(self, walk_step_size_coarse):
+            _raffle.f90wrap_raffle_generator_type__set__walk_step_size_coarse(self._handle, \
+                walk_step_size_coarse)
+        
+        @property
+        def walk_step_size_fine(self):
+            """
+            Element walk_step_size_fine ftype=real(real12) pytype=float
+            
+            
+            Defined at \
+                /Users/nedtaylor/DCoding/DGit/raffle/src/fortran/lib/mod_generator.f90 line \
+                60
+            
+            """
+            return \
+                _raffle.f90wrap_raffle_generator_type__get__walk_step_size_fine(self._handle)
+        
+        @walk_step_size_fine.setter
+        def walk_step_size_fine(self, walk_step_size_fine):
+            _raffle.f90wrap_raffle_generator_type__set__walk_step_size_fine(self._handle, \
+                walk_step_size_fine)
+        
         @property
         def method_probab(self):
             """
diff --git a/src/wrapper/f90wrap_mod_generator.f90 b/src/wrapper/f90wrap_mod_generator.f90
index ebefa1b4..59f38f02 100644
--- a/src/wrapper/f90wrap_mod_generator.f90
+++ b/src/wrapper/f90wrap_mod_generator.f90
@@ -1,5 +1,8 @@
 ! Module generator defined in file ../src/lib/mod_generator.f90
 
+!###############################################################################
+! stoichiometry derived type
+!###############################################################################
 subroutine f90wrap_stoichiometry_type__get__element(this, f90wrap_element)
     use generator, only: stoichiometry_type
     implicit none
@@ -198,7 +201,12 @@ subroutine f90wrap_stoich_type_xnum_array__array_dealloc__items(this)
     deallocate(this_ptr%p%items)
     this = transfer(this_ptr, this)
 end subroutine f90wrap_stoich_type_xnum_array__array_dealloc__items
+!###############################################################################
 
+
+!###############################################################################
+! generator contained stoichiometry
+!###############################################################################
 subroutine f90wrap_generator__stoich_type_xnum_array_initialise(this)
     use generator, only: stoichiometry_type
     implicit none
@@ -232,11 +240,15 @@ subroutine f90wrap_generator__stoich_type_xnum_array_finalise(this)
     this_ptr = transfer(this, this_ptr)
     deallocate(this_ptr%p)
 end subroutine f90wrap_generator__stoich_type_xnum_array_finalise
+!###############################################################################
 
 
-
-
-subroutine f90wrap_raffle_generator_type__get__num_structures(this, f90wrap_num_structures)
+!###############################################################################
+! number of generated structures
+!###############################################################################
+subroutine f90wrap_raffle_generator_type__get__num_structures( &
+     this, f90wrap_num_structures
+)
     use generator, only: raffle_generator_type
     implicit none
     type raffle_generator_type_ptr_type
@@ -250,7 +262,9 @@ subroutine f90wrap_raffle_generator_type__get__num_structures(this, f90wrap_num_
     f90wrap_num_structures = this_ptr%p%num_structures
 end subroutine f90wrap_raffle_generator_type__get__num_structures
 
-subroutine f90wrap_raffle_generator_type__set__num_structures(this, f90wrap_num_structures)
+subroutine f90wrap_raffle_generator_type__set__num_structures( &
+     this, f90wrap_num_structures
+)
     use generator, only: raffle_generator_type
     implicit none
     type raffle_generator_type_ptr_type
@@ -263,7 +277,12 @@ subroutine f90wrap_raffle_generator_type__set__num_structures(this, f90wrap_num_
     this_ptr = transfer(this, this_ptr)
     this_ptr%p%num_structures = f90wrap_num_structures
 end subroutine f90wrap_raffle_generator_type__set__num_structures
+!###############################################################################
+
 
+!###############################################################################
+! host handling
+!###############################################################################
 subroutine f90wrap_raffle_generator_type__get__host(this, f90wrap_host)
     use generator, only: raffle_generator_type
     use raffle__geom_rw, only: basis_type
@@ -303,8 +322,15 @@ subroutine f90wrap_raffle_generator_type__set__host(this, f90wrap_host)
     host_ptr = transfer(f90wrap_host, host_ptr)
     this_ptr%p%host = host_ptr%p
 end subroutine f90wrap_raffle_generator_type__set__host
+!###############################################################################
 
-subroutine f90wrap_raffle_generator_type__array__grid(this, nd, dtype, dshape, dloc)
+
+!###############################################################################
+! viability grid parameters
+!###############################################################################
+subroutine f90wrap_raffle_generator_type__array__grid( &
+     this, nd, dtype, dshape, dloc
+)
     use generator, only: raffle_generator_type
     use, intrinsic :: iso_c_binding, only : c_int
     implicit none
@@ -325,7 +351,9 @@ subroutine f90wrap_raffle_generator_type__array__grid(this, nd, dtype, dshape, d
     dloc = loc(this_ptr%p%grid)
 end subroutine f90wrap_raffle_generator_type__array__grid
 
-subroutine f90wrap_raffle_generator_type__array__grid_offset(this, nd, dtype, dshape, dloc)
+subroutine f90wrap_raffle_generator_type__array__grid_offset( &
+     this, nd, dtype, dshape, dloc
+)
     use generator, only: raffle_generator_type
     use, intrinsic :: iso_c_binding, only : c_int
     implicit none
@@ -346,7 +374,9 @@ subroutine f90wrap_raffle_generator_type__array__grid_offset(this, nd, dtype, ds
     dloc = loc(this_ptr%p%grid_offset)
 end subroutine f90wrap_raffle_generator_type__array__grid_offset
 
-subroutine f90wrap_raffle_generator_type__get__grid_spacing(this, f90wrap_grid_spacing)
+subroutine f90wrap_raffle_generator_type__get__grid_spacing( &
+     this, f90wrap_grid_spacing
+)
     use generator, only: raffle_generator_type
     implicit none
     type raffle_generator_type_ptr_type
@@ -360,7 +390,9 @@ subroutine f90wrap_raffle_generator_type__get__grid_spacing(this, f90wrap_grid_s
     f90wrap_grid_spacing = this_ptr%p%grid_spacing
 end subroutine f90wrap_raffle_generator_type__get__grid_spacing
 
-subroutine f90wrap_raffle_generator_type__set__grid_spacing(this, f90wrap_grid_spacing)
+subroutine f90wrap_raffle_generator_type__set__grid_spacing( &
+     this, f90wrap_grid_spacing
+)
     use generator, only: raffle_generator_type
     implicit none
     type raffle_generator_type_ptr_type
@@ -373,8 +405,15 @@ subroutine f90wrap_raffle_generator_type__set__grid_spacing(this, f90wrap_grid_s
     this_ptr = transfer(this, this_ptr)
     this_ptr%p%grid_spacing = f90wrap_grid_spacing
 end subroutine f90wrap_raffle_generator_type__set__grid_spacing
+!###############################################################################
+
 
-subroutine f90wrap_raffle_generator_type__get__distributions(this, f90wrap_distributions)
+!###############################################################################
+! distribution function handling
+!###############################################################################
+subroutine f90wrap_raffle_generator_type__get__distributions( &
+     this, f90wrap_distributions
+)
     use generator, only: raffle_generator_type
     use raffle__distribs_container, only: distribs_container_type
     implicit none
@@ -394,7 +433,9 @@ subroutine f90wrap_raffle_generator_type__get__distributions(this, f90wrap_distr
     f90wrap_distributions = transfer(distributions_ptr,f90wrap_distributions)
 end subroutine f90wrap_raffle_generator_type__get__distributions
 
-subroutine f90wrap_raffle_generator_type__set__distributions(this, f90wrap_distributions)
+subroutine f90wrap_raffle_generator_type__set__distributions( &
+     this, f90wrap_distributions
+)
     use generator, only: raffle_generator_type
     use raffle__distribs_container, only: distribs_container_type
     implicit none
@@ -413,8 +454,15 @@ subroutine f90wrap_raffle_generator_type__set__distributions(this, f90wrap_distr
     distributions_ptr = transfer(f90wrap_distributions,distributions_ptr)
     this_ptr%p%distributions = distributions_ptr%p
 end subroutine f90wrap_raffle_generator_type__set__distributions
+!###############################################################################
+
 
-subroutine f90wrap_raffle_generator_type__get__max_attempts(this, f90wrap_max_attempts)
+!###############################################################################
+! random walk parameters
+!###############################################################################
+subroutine f90wrap_raffle_generator_type__get__max_attempts( &
+     this, f90wrap_max_attempts
+)
     use generator, only: raffle_generator_type
     implicit none
     type raffle_generator_type_ptr_type
@@ -428,7 +476,9 @@ subroutine f90wrap_raffle_generator_type__get__max_attempts(this, f90wrap_max_at
     f90wrap_max_attempts = this_ptr%p%max_attempts
 end subroutine f90wrap_raffle_generator_type__get__max_attempts
 
-subroutine f90wrap_raffle_generator_type__set__max_attempts(this, f90wrap_max_attempts)
+subroutine f90wrap_raffle_generator_type__set__max_attempts( &
+     this, f90wrap_max_attempts
+)
     use generator, only: raffle_generator_type
     implicit none
     type raffle_generator_type_ptr_type
@@ -442,7 +492,78 @@ subroutine f90wrap_raffle_generator_type__set__max_attempts(this, f90wrap_max_at
     this_ptr%p%max_attempts = f90wrap_max_attempts
 end subroutine f90wrap_raffle_generator_type__set__max_attempts
 
-subroutine f90wrap_raffle_generator_type__array__method_probab(this, nd, dtype, dshape, dloc)
+subroutine f90wrap_raffle_generator_type__get__walk_step_size_coarse( &
+     this, f90wrap_walk_step_size_coarse
+)
+    use generator, only: raffle_generator_type
+    implicit none
+    type raffle_generator_type_ptr_type
+        type(raffle_generator_type), pointer :: p => NULL()
+    end type raffle_generator_type_ptr_type
+    integer, intent(in)   :: this(2)
+    type(raffle_generator_type_ptr_type) :: this_ptr
+    real(4), intent(out) :: f90wrap_walk_step_size_coarse
+    
+    this_ptr = transfer(this, this_ptr)
+    f90wrap_walk_step_size_coarse = this_ptr%p%walk_step_size_coarse
+end subroutine f90wrap_raffle_generator_type__get__walk_step_size_coarse
+
+subroutine f90wrap_raffle_generator_type__set__walk_step_size_coarse( &
+     this, f90wrap_walk_step_size_coarse
+)
+    use generator, only: raffle_generator_type
+    implicit none
+    type raffle_generator_type_ptr_type
+        type(raffle_generator_type), pointer :: p => NULL()
+    end type raffle_generator_type_ptr_type
+    integer, intent(in)   :: this(2)
+    type(raffle_generator_type_ptr_type) :: this_ptr
+    real(4), intent(in) :: f90wrap_walk_step_size_coarse
+    
+    this_ptr = transfer(this, this_ptr)
+    this_ptr%p%walk_step_size_coarse = f90wrap_walk_step_size_coarse
+end subroutine f90wrap_raffle_generator_type__set__walk_step_size_coarse
+
+subroutine f90wrap_raffle_generator_type__get__walk_step_size_fine( &
+     this, f90wrap_walk_step_size_fine
+)
+    use generator, only: raffle_generator_type
+    implicit none
+    type raffle_generator_type_ptr_type
+        type(raffle_generator_type), pointer :: p => NULL()
+    end type raffle_generator_type_ptr_type
+    integer, intent(in)   :: this(2)
+    type(raffle_generator_type_ptr_type) :: this_ptr
+    real(4), intent(out) :: f90wrap_walk_step_size_fine
+    
+    this_ptr = transfer(this, this_ptr)
+    f90wrap_walk_step_size_fine = this_ptr%p%walk_step_size_fine
+end subroutine f90wrap_raffle_generator_type__get__walk_step_size_fine
+
+subroutine f90wrap_raffle_generator_type__set__walk_step_size_fine( &
+     this, f90wrap_walk_step_size_fine
+)
+    use generator, only: raffle_generator_type
+    implicit none
+    type raffle_generator_type_ptr_type
+        type(raffle_generator_type), pointer :: p => NULL()
+    end type raffle_generator_type_ptr_type
+    integer, intent(in)   :: this(2)
+    type(raffle_generator_type_ptr_type) :: this_ptr
+    real(4), intent(in) :: f90wrap_walk_step_size_fine
+    
+    this_ptr = transfer(this, this_ptr)
+    this_ptr%p%walk_step_size_fine = f90wrap_walk_step_size_fine
+end subroutine f90wrap_raffle_generator_type__set__walk_step_size_fine
+!###############################################################################
+
+
+!###############################################################################
+! placement method ratio
+!###############################################################################
+subroutine f90wrap_raffle_generator_type__array__method_probab( &
+     this, nd, dtype, dshape, dloc
+)
     use generator, only: raffle_generator_type
     use, intrinsic :: iso_c_binding, only : c_int
     implicit none
@@ -462,8 +583,14 @@ subroutine f90wrap_raffle_generator_type__array__method_probab(this, nd, dtype,
     dshape(1:1) = shape(this_ptr%p%method_probab)
     dloc = loc(this_ptr%p%method_probab)
 end subroutine f90wrap_raffle_generator_type__array__method_probab
+!###############################################################################
 
-subroutine f90wrap_raffle_generator_type__array_getitem__structures(f90wrap_this, f90wrap_i, structuresitem)
+
+!###############################################################################
+! generated structures handling
+!###############################################################################
+subroutine f90wrap_raffle_generator_type__array_getitem__structures( &
+     f90wrap_this, f90wrap_i, structuresitem)
     
     use generator, only: raffle_generator_type
     use raffle__geom_rw, only: basis_type
@@ -545,7 +672,12 @@ subroutine f90wrap_raffle_generator_type__array_len__structures(f90wrap_this, f9
         f90wrap_n = 0
     end if
 end subroutine f90wrap_raffle_generator_type__array_len__structures
+!###############################################################################
+
 
+!###############################################################################
+! generator derived type initialisation and finalisation
+!###############################################################################
 subroutine f90wrap_generator__raffle_generator_type_initialise(this)
     use generator, only: raffle_generator_type
     implicit none
@@ -571,7 +703,12 @@ subroutine f90wrap_generator__raffle_generator_type_finalise(this)
     this_ptr = transfer(this, this_ptr)
     deallocate(this_ptr%p)
 end subroutine f90wrap_generator__raffle_generator_type_finalise
+!###############################################################################
+
 
+!###############################################################################
+! generator type procedure bindings
+!###############################################################################
 subroutine f90wrap_generator__set_host__binding__rgt(this, host)
     use raffle__geom_rw, only: basis_type
     use generator, only: raffle_generator_type
@@ -705,6 +842,7 @@ subroutine f90wrap_generator__get_structures__binding__rgt(this, ret_structures)
     ret_structures_ptr%p%items = this_ptr%p%get_structures()
     ret_structures = transfer(ret_structures_ptr,ret_structures)
 end subroutine f90wrap_generator__get_structures__binding__rgt
+!###############################################################################
 
 ! End of module generator defined in file ../src/lib/mod_generator.f90
 

From b405367277237a0efbc6a9757a4fab576eb010ae Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 12:58:37 +0100
Subject: [PATCH 21/38] Split add_atom into two modules

---
 CMakeLists.txt                                |   3 +-
 src/fortran/lib/mod_generator.f90             |  27 +-
 ...d_atom_adder.f90 => mod_place_methods.f90} | 238 ++----------------
 src/fortran/lib/mod_viability.f90             | 218 ++++++++++++++++
 test/CMakeLists.txt                           |   3 +-
 test/test_evaluator_BTO.f90                   |   2 +-
 test/test_evaluator_C.f90                     |   2 +-
 test/test_place_methods.f90                   | 104 ++++++++
 ...test_atom_adder.f90 => test_viability.f90} |  56 +----
 9 files changed, 370 insertions(+), 283 deletions(-)
 rename src/fortran/lib/{mod_atom_adder.f90 => mod_place_methods.f90} (67%)
 create mode 100644 src/fortran/lib/mod_viability.f90
 create mode 100644 test/test_place_methods.f90
 rename test/{test_atom_adder.f90 => test_viability.f90} (80%)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 28cf17e8..11d46c31 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -82,7 +82,8 @@ set(LIB_FILES
     mod_extended_geom.f90
 	mod_elements.f90
 	mod_evaluator.f90
-	mod_atom_adder.f90
+	mod_place_methods.f90
+    mod_viability.f90
     mod_distribs.f90
     mod_distribs_host.f90
 )
diff --git a/src/fortran/lib/mod_generator.f90 b/src/fortran/lib/mod_generator.f90
index 629d9ca4..d45c2147 100644
--- a/src/fortran/lib/mod_generator.f90
+++ b/src/fortran/lib/mod_generator.f90
@@ -16,10 +16,11 @@ module generator
   use raffle__constants, only: verbose_global => verbose
   use raffle__misc, only: shuffle
   use raffle__geom_utils, only: basis_merge
-  use add_atom, only: &
-       add_atom_void, add_atom_rand, &
-       add_atom_growth, add_atom_walk, &
-       add_atom_min, &
+  use raffle__place_methods, only: &
+       place_method_void, place_method_rand, &
+       place_method_growth, place_method_walk, &
+       place_method_min
+  use raffle__viability, only: &
        get_gridpoints_and_viability, update_gridpoints_and_viability
 
 #ifdef ENABLE_ATHENA
@@ -581,7 +582,7 @@ module function generate_structure( &
        call random_number(rtmp1)
        if(rtmp1.le.method_probab_(1)) then
           if(verbose.gt.0) write(*,*) "Add Atom Void"
-          point = add_atom_void( this%grid, &
+          point = place_method_void( this%grid, &
                 this%grid_offset, &
                 basis, &
                 placement_list_shuffled(iplaced+1:,:), viable &
@@ -589,7 +590,7 @@ module function generate_structure( &
                           
        else if(rtmp1.le.method_probab_(2)) then
           if(verbose.gt.0) write(*,*) "Add Atom Random"
-          point = add_atom_rand( &
+          point = place_method_rand( &
                basis, &
                placement_list_shuffled(iplaced+1:,:), &
                [ this%distributions%bond_info(:)%radius_covalent ], &
@@ -599,20 +600,20 @@ module function generate_structure( &
           if(.not. viable) cycle placement_loop
        else if(rtmp1.le.method_probab_(3)) then
           if(verbose.gt.0) write(*,*) "Add Atom Walk"
-          point = add_atom_walk( &
+          point = place_method_walk( &
                 this%distributions, &
                 basis, &
                 placement_list_shuffled(iplaced+1:,:), &
                 [ this%distributions%bond_info(:)%radius_covalent ], &
-                this%walk_step_size_coarse, this%walk_step_size_fine, &
                 this%max_attempts, &
+                this%walk_step_size_coarse, this%walk_step_size_fine, &
                 viable &
           )
           if(.not. viable) void_ticker = void_ticker + 1
        else if(rtmp1.le.method_probab_(4)) then
           if(iplaced.eq.0)then
              if(verbose.gt.0) write(*,*) "Add Atom Random (growth seed)"
-             point = add_atom_rand( &
+             point = place_method_rand( &
                   basis, &
                   placement_list_shuffled(iplaced+1:,:), &
                   [ this%distributions%bond_info(:)%radius_covalent ], &
@@ -621,7 +622,7 @@ module function generate_structure( &
              )
           else
              if(verbose.gt.0) write(*,*) "Add Atom Growth"
-             point = add_atom_growth( &
+             point = place_method_growth( &
                    this%distributions, &
                    basis%spec(placement_list_shuffled(iplaced,1))%atom( &
                         placement_list_shuffled(iplaced,2),:3 &
@@ -630,15 +631,15 @@ module function generate_structure( &
                    basis, &
                    placement_list_shuffled(iplaced+1:,:), &
                    [ this%distributions%bond_info(:)%radius_covalent ], &
-                   this%walk_step_size_coarse, this%walk_step_size_fine, &
                    this%max_attempts, &
+                   this%walk_step_size_coarse, this%walk_step_size_fine, &
                    viable &
              )
           end if
           if(.not. viable) void_ticker = void_ticker + 1
        else if(rtmp1.le.method_probab_(5)) then
           if(verbose.gt.0) write(*,*) "Add Atom Minimum"
-          point = add_atom_min( gridpoint_viability, &
+          point = place_method_min( gridpoint_viability, &
                 placement_list_shuffled(iplaced+1,1), &
                 species_index_list, &
                 viable &
@@ -668,7 +669,7 @@ module function generate_structure( &
        !------------------------------------------------------------------------
        if(.not. viable) then
           if(void_ticker.gt.10) &
-               point = add_atom_void( this%grid, this%grid_offset, basis, &
+               point = place_method_void( this%grid, this%grid_offset, basis, &
                                   placement_list_shuffled(iplaced+1:,:), viable)
           void_ticker = 0
           if(.not.viable) cycle placement_loop
diff --git a/src/fortran/lib/mod_atom_adder.f90 b/src/fortran/lib/mod_place_methods.f90
similarity index 67%
rename from src/fortran/lib/mod_atom_adder.f90
rename to src/fortran/lib/mod_place_methods.f90
index 641a5c5a..cbdb1693 100644
--- a/src/fortran/lib/mod_atom_adder.f90
+++ b/src/fortran/lib/mod_place_methods.f90
@@ -1,14 +1,14 @@
-module add_atom
-  !! Module to add atoms to a cell.
+module raffle__place_methods
+  !! Module containing the placement methods available within RAFFLE.
   !!
-  !! This module contains subroutines to add atoms to a cell using different
-  !! placement methods. The methods are:
+  !! This module contains procedures to query points for atom placement.
+  !! The available placement methods are:
   !! - void: place the atom in the gridpoint with the largest void space
   !! - rand: place the atom at a random gridpoint
   !! - walk: place the atom using a random walk method
   !! - growth: place the atom using a random walk, with last placement point
   !!        as the starting point
-  !! - min:  place the atom at the gridpoint with the highest suitability
+  !! - min:  place the atom at the gridpoint with the highest viability
   use raffle__constants, only: real32, pi
   use raffle__misc_linalg, only: modu, inverse_3x3
   use raffle__geom_rw, only: basis_type
@@ -25,17 +25,17 @@ module add_atom
   private
 
   public :: &
-       add_atom_void, add_atom_rand, &
-       add_atom_walk, add_atom_growth, &
-       add_atom_min
-  public :: get_gridpoints_and_viability, update_gridpoints_and_viability
+       place_method_void, place_method_rand, &
+       place_method_walk, place_method_growth, &
+       place_method_min
 
 
 contains
 
 !###############################################################################
-  function add_atom_void(grid, grid_offset, basis, atom_ignore_list, viable) &
-       result(point)
+  function place_method_void( &
+       grid, grid_offset, basis, atom_ignore_list, viable &
+   ) result(point)
     !! VOID placement method.
     !!
     !! This method returns the gridpoint with the lowest neighbour density.
@@ -97,13 +97,13 @@ function add_atom_void(grid, grid_offset, basis, atom_ignore_list, viable) &
     point = best_location
     viable = .true.
 
-  end function add_atom_void
+  end function place_method_void
 !###############################################################################
 
 
 !###############################################################################
-  function add_atom_rand( &
-       basis, atom_ignore_list, radius_list, max_attempts, viable&
+  function place_method_rand( &
+       basis, atom_ignore_list, radius_list, max_attempts, viable &
   ) result(point)
     !! Random placement method.
     !!
@@ -165,12 +165,12 @@ function add_atom_rand( &
        exit atom_loop
     end do atom_loop
 
-  end function add_atom_rand
+  end function place_method_rand
 !###############################################################################
 
 
 !###############################################################################
-  function add_atom_walk( distribs_container, &
+  function place_method_walk( distribs_container, &
        basis, atom_ignore_list, &
        radius_list, max_attempts, &
        step_size_coarse, step_size_fine, &
@@ -296,12 +296,12 @@ function add_atom_walk( distribs_container, &
     point = site_vector
     viable=.true.
    
-  end function add_atom_walk
+  end function place_method_walk
 !###############################################################################
 
 
 !###############################################################################
-  function add_atom_growth( distribs_container, &
+  function place_method_growth( distribs_container, &
        prior_point, prior_species, &
        basis, atom_ignore_list, &
        radius_list, max_attempts, &
@@ -468,12 +468,13 @@ function add_atom_growth( distribs_container, &
     point = site_vector
     viable=.true.
    
-  end function add_atom_growth
+  end function place_method_growth
 !###############################################################################
 
 
 !###############################################################################
-  function add_atom_min(points, species, &
+  function place_method_min( &
+       points, species, &
        species_index_list, viable &
   ) result(point)
     !! Global minimum placement method.
@@ -516,200 +517,7 @@ function add_atom_min(points, species, &
     point = points(1:3,best_gridpoint)
     viable = .true.
    
-  end function add_atom_min
+  end function place_method_min
 !###############################################################################
 
-
-!###############################################################################
-  function get_gridpoints_and_viability(distribs_container, grid, basis, &
-       species_index_list, &
-       radius_list, atom_ignore_list, grid_offset) result(points)
-    !! Return a list of viable gridpoints and their viability for each species.
-    !!
-    !! This function returns the viability of all viable gridpoints.
-    implicit none
-
-    ! Arguments
-    type(distribs_container_type), intent(in) :: distribs_container
-    !! Distribution function (gvector) container.
-    type(extended_basis_type), intent(in) :: basis
-    !! Structure to add atom to.
-    integer, dimension(3), intent(in) :: grid
-    !! Number of gridpoints in each direction.
-    real(real32), dimension(:), intent(in) :: radius_list
-    !! List of radii for each pair of elements.
-    integer, dimension(:), intent(in) :: species_index_list
-    !! List of species indices to add atoms to.
-    integer, dimension(:,:), intent(in) :: atom_ignore_list
-    !! List of atoms to ignore (i.e. indices of atoms not yet placed).
-    real(real32), dimension(3), intent(in) :: grid_offset
-    !! Offset for gridpoints.
-    real(real32), dimension(:,:), allocatable :: points
-    !! List of gridpoints.
-
-    ! Local variables
-    integer :: i, j, k, l, is, ia
-    !! Loop indices.
-    integer :: num_points
-    !! Number of gridpoints.
-    real(real32) :: min_radius
-    !! Minimum radius.
-    real(real32), dimension(:,:), allocatable :: points_tmp
-    !! Temporary list of gridpoints.
-
-
-    !---------------------------------------------------------------------------
-    ! loop over all gridpoints in the unit cell and check if they are too ...
-    ! ... close to an existing atom. If they are, remove them from the list ...
-    ! ... of viable gridpoints
-    !---------------------------------------------------------------------------
-    min_radius = minval(radius_list) * distribs_container%radius_distance_tol(1)
-    allocate(points_tmp(3,product(grid)))
-    num_points = 0
-    grid_loop1: do i = 0, grid(1) - 1, 1
-       grid_loop2: do j = 0, grid(2) - 1, 1
-          grid_loop3: do k = 0, grid(3) - 1, 1
-             do is = 1, basis%nspec
-                atom_loop: do ia = 1, basis%spec(is)%num
-                   do l = 1, size(atom_ignore_list,dim=1), 1
-                      if(all(atom_ignore_list(l,:).eq.[is,ia])) cycle atom_loop
-                   end do
-                   if( get_min_dist_between_point_and_atom( &
-                             basis, &
-                             [ &
-                                  i + grid_offset(1), &
-                                  j + grid_offset(2), &
-                                  k + grid_offset(3) &
-                             ] / &
-                                  real(grid,real32), &
-                             [is,ia] &
-                        ) .lt. &
-                        min_radius &
-                   ) cycle grid_loop3
-                end do atom_loop
-             end do
-             num_points = num_points + 1
-             points_tmp(:,num_points) = [ &
-                       i + grid_offset(1), &
-                       j + grid_offset(2), &
-                       k + grid_offset(3) &
-                ] / real(grid,real32)
-          end do grid_loop3
-       end do grid_loop2
-    end do grid_loop1
-    allocate(points( 3 + basis%nspec, num_points), source = 0._real32)
-    points(1:3,:) = points_tmp(1:3,1:num_points)
-
-    deallocate(points_tmp)
-
-
-    !---------------------------------------------------------------------------
-    ! run evaluate_point for a set of points in the unit cell
-    !---------------------------------------------------------------------------
-    !do concurrent( i = 1:size(gridpoints,dim=2) )
-    do i = 1, size(points,dim=2)
-       do is = 1, size(species_index_list,1)
-          points(3+is,i) = &
-               evaluate_point( distribs_container, &
-                    points(1:3,i), species_index_list(is), basis, &
-                    atom_ignore_list, radius_list &
-               )
-       end do
-    end do
-
-  end function get_gridpoints_and_viability
-!###############################################################################
-
-
-!###############################################################################
-  subroutine update_gridpoints_and_viability(points, distribs_container, basis, &
-       species_index_list, &
-       atom, radius_list, atom_ignore_list)
-    !! Update the list of viable gridpoints and their viability for each 
-    !! species.
-    !!
-    !! This subroutine updates the viability of all viable gridpoints.
-    implicit none
-
-    ! Arguments
-    real(real32), dimension(:,:), allocatable, intent(inout) :: points
-    !! List of gridpoints.
-    type(distribs_container_type), intent(in) :: distribs_container
-    !! Distribution function (gvector) container.
-    type(extended_basis_type), intent(in) :: basis
-    !! Structure to add atom to.
-    integer, dimension(2), intent(in) :: atom
-    !! Index of atom to add.
-    real(real32), dimension(:), intent(in) :: radius_list
-    !! List of radii for each pair of elements.
-    integer, dimension(:), intent(in) :: species_index_list
-    !! List of species indices to add atoms to.
-    integer, dimension(:,:), intent(in) :: atom_ignore_list
-    !! List of atoms to ignore (i.e. indices of atoms not yet placed).
-
-    ! Local variables
-    integer :: i, j, is
-    !! Loop indices.
-    integer :: num_points
-    !! Number of gridpoints.
-    real(real32) :: min_radius
-    !! Minimum radius.
-    real(real32) :: distance
-    !! Distance between atom and gridpoint.
-    logical, dimension(size(points,dim=2)) :: viable
-    !! Temporary list of gridpoints.
-    real(real32), dimension(:,:), allocatable :: points_tmp
-    !! Temporary list of gridpoints.
-
-
-    !---------------------------------------------------------------------------
-    ! run evaluate_point for a set of points in the unit cell
-    !---------------------------------------------------------------------------
-    if(.not.allocated(points)) return
-    num_points = size(points,dim=2)
-    viable = .true.
-    !do concurrent( i = 1:size(gridpoints,dim=2) )
-    min_radius = minval(radius_list) * distribs_container%radius_distance_tol(1)
-    associate( atom_pos => [ basis%spec(atom(1))%atom(atom(2),1:3) ] )
-       do i = 1, num_points
-          distance = modu( matmul( atom_pos - points(1:3,i), basis%lat ) )
-          if( distance .lt. min_radius )then
-             points(4:,i) = 0._real32
-             viable(i) = .false.
-             cycle
-          elseif( distance .gt. distribs_container%cutoff_max(1) )then
-             points(4:,i) = 0._real32
-             cycle
-          end if
-          do is = 1, size(species_index_list,1)
-             points(3+is,i) = &
-                  evaluate_point( distribs_container, &
-                       points(1:3,i), species_index_list(is), basis, &
-                       atom_ignore_list, radius_list &
-                  )
-          end do
-       end do
-    end associate
-
-    num_points = count(viable)
-    if(num_points.lt.1)then
-       deallocate(points)
-       return
-    end if
-    allocate(points_tmp(3+basis%nspec,num_points))
-
-    i = 0
-    j = 0
-    do while (i .lt. num_points)
-       j = j + 1
-       if(.not.viable(j)) cycle
-       i = i + 1
-       points_tmp(:,i) = points(:,j)
-    end do
-    deallocate(points)
-    allocate(points, source = points_tmp)
-
-  end subroutine update_gridpoints_and_viability
-!###############################################################################
-
-end module add_atom
\ No newline at end of file
+end module raffle__place_methods
\ No newline at end of file
diff --git a/src/fortran/lib/mod_viability.f90 b/src/fortran/lib/mod_viability.f90
new file mode 100644
index 00000000..6faa7977
--- /dev/null
+++ b/src/fortran/lib/mod_viability.f90
@@ -0,0 +1,218 @@
+module raffle__viability
+  !! Module to determine the viability of a set of gridpoints
+  !!
+  !! This module contains procedures to determine the viability of a set of
+  !! points and update the viability based on new atoms being added to the cell.
+  use raffle__constants, only: real32, pi
+  use raffle__misc_linalg, only: modu, inverse_3x3
+  use raffle__geom_rw, only: basis_type
+  use extended_geom, only: extended_basis_type
+  use raffle__dist_calcs, only: &
+       get_min_dist, &
+       get_min_dist_between_point_and_atom, &
+       get_min_dist_between_point_and_species
+  use evaluator, only: evaluate_point
+  use raffle__distribs_container, only: distribs_container_type
+  implicit none
+
+
+  private
+
+  public :: get_gridpoints_and_viability, update_gridpoints_and_viability
+
+
+contains
+
+!###############################################################################
+  function get_gridpoints_and_viability(distribs_container, grid, basis, &
+       species_index_list, &
+       radius_list, atom_ignore_list, grid_offset) result(points)
+    !! Return a list of viable gridpoints and their viability for each species.
+    !!
+    !! This function returns the viability of all viable gridpoints.
+    implicit none
+
+    ! Arguments
+    type(distribs_container_type), intent(in) :: distribs_container
+    !! Distribution function (gvector) container.
+    type(extended_basis_type), intent(in) :: basis
+    !! Structure to add atom to.
+    integer, dimension(3), intent(in) :: grid
+    !! Number of gridpoints in each direction.
+    real(real32), dimension(:), intent(in) :: radius_list
+    !! List of radii for each pair of elements.
+    integer, dimension(:), intent(in) :: species_index_list
+    !! List of species indices to add atoms to.
+    integer, dimension(:,:), intent(in) :: atom_ignore_list
+    !! List of atoms to ignore (i.e. indices of atoms not yet placed).
+    real(real32), dimension(3), intent(in) :: grid_offset
+    !! Offset for gridpoints.
+    real(real32), dimension(:,:), allocatable :: points
+    !! List of gridpoints.
+
+    ! Local variables
+    integer :: i, j, k, l, is, ia
+    !! Loop indices.
+    integer :: num_points
+    !! Number of gridpoints.
+    real(real32) :: min_radius
+    !! Minimum radius.
+    real(real32), dimension(:,:), allocatable :: points_tmp
+    !! Temporary list of gridpoints.
+
+
+    !---------------------------------------------------------------------------
+    ! loop over all gridpoints in the unit cell and check if they are too ...
+    ! ... close to an existing atom. If they are, remove them from the list ...
+    ! ... of viable gridpoints
+    !---------------------------------------------------------------------------
+    min_radius = minval(radius_list) * distribs_container%radius_distance_tol(1)
+    allocate(points_tmp(3,product(grid)))
+    num_points = 0
+    grid_loop1: do i = 0, grid(1) - 1, 1
+       grid_loop2: do j = 0, grid(2) - 1, 1
+          grid_loop3: do k = 0, grid(3) - 1, 1
+             do is = 1, basis%nspec
+                atom_loop: do ia = 1, basis%spec(is)%num
+                   do l = 1, size(atom_ignore_list,dim=1), 1
+                      if(all(atom_ignore_list(l,:).eq.[is,ia])) cycle atom_loop
+                   end do
+                   if( get_min_dist_between_point_and_atom( &
+                             basis, &
+                             [ &
+                                  i + grid_offset(1), &
+                                  j + grid_offset(2), &
+                                  k + grid_offset(3) &
+                             ] / &
+                                  real(grid,real32), &
+                             [is,ia] &
+                        ) .lt. &
+                        min_radius &
+                   ) cycle grid_loop3
+                end do atom_loop
+             end do
+             num_points = num_points + 1
+             points_tmp(:,num_points) = [ &
+                       i + grid_offset(1), &
+                       j + grid_offset(2), &
+                       k + grid_offset(3) &
+                ] / real(grid,real32)
+          end do grid_loop3
+       end do grid_loop2
+    end do grid_loop1
+    allocate(points( 3 + basis%nspec, num_points), source = 0._real32)
+    points(1:3,:) = points_tmp(1:3,1:num_points)
+
+    deallocate(points_tmp)
+
+
+    !---------------------------------------------------------------------------
+    ! run evaluate_point for a set of points in the unit cell
+    !---------------------------------------------------------------------------
+    !do concurrent( i = 1:size(gridpoints,dim=2) )
+    do i = 1, size(points,dim=2)
+       do is = 1, size(species_index_list,1)
+          points(3+is,i) = &
+               evaluate_point( distribs_container, &
+                    points(1:3,i), species_index_list(is), basis, &
+                    atom_ignore_list, radius_list &
+               )
+       end do
+    end do
+
+  end function get_gridpoints_and_viability
+!###############################################################################
+
+
+!###############################################################################
+  subroutine update_gridpoints_and_viability(points, distribs_container, basis, &
+       species_index_list, &
+       atom, radius_list, atom_ignore_list)
+    !! Update the list of viable gridpoints and their viability for each 
+    !! species.
+    !!
+    !! This subroutine updates the viability of all viable gridpoints.
+    implicit none
+
+    ! Arguments
+    real(real32), dimension(:,:), allocatable, intent(inout) :: points
+    !! List of gridpoints.
+    type(distribs_container_type), intent(in) :: distribs_container
+    !! Distribution function (gvector) container.
+    type(extended_basis_type), intent(in) :: basis
+    !! Structure to add atom to.
+    integer, dimension(2), intent(in) :: atom
+    !! Index of atom to add.
+    real(real32), dimension(:), intent(in) :: radius_list
+    !! List of radii for each pair of elements.
+    integer, dimension(:), intent(in) :: species_index_list
+    !! List of species indices to add atoms to.
+    integer, dimension(:,:), intent(in) :: atom_ignore_list
+    !! List of atoms to ignore (i.e. indices of atoms not yet placed).
+
+    ! Local variables
+    integer :: i, j, is
+    !! Loop indices.
+    integer :: num_points
+    !! Number of gridpoints.
+    real(real32) :: min_radius
+    !! Minimum radius.
+    real(real32) :: distance
+    !! Distance between atom and gridpoint.
+    logical, dimension(size(points,dim=2)) :: viable
+    !! Temporary list of gridpoints.
+    real(real32), dimension(:,:), allocatable :: points_tmp
+    !! Temporary list of gridpoints.
+
+
+    !---------------------------------------------------------------------------
+    ! run evaluate_point for a set of points in the unit cell
+    !---------------------------------------------------------------------------
+    if(.not.allocated(points)) return
+    num_points = size(points,dim=2)
+    viable = .true.
+    !do concurrent( i = 1:size(gridpoints,dim=2) )
+    min_radius = minval(radius_list) * distribs_container%radius_distance_tol(1)
+    associate( atom_pos => [ basis%spec(atom(1))%atom(atom(2),1:3) ] )
+       do i = 1, num_points
+          distance = modu( matmul( atom_pos - points(1:3,i), basis%lat ) )
+          if( distance .lt. min_radius )then
+             points(4:,i) = 0._real32
+             viable(i) = .false.
+             cycle
+          elseif( distance .gt. distribs_container%cutoff_max(1) )then
+             points(4:,i) = 0._real32
+             cycle
+          end if
+          do is = 1, size(species_index_list,1)
+             points(3+is,i) = &
+                  evaluate_point( distribs_container, &
+                       points(1:3,i), species_index_list(is), basis, &
+                       atom_ignore_list, radius_list &
+                  )
+          end do
+       end do
+    end associate
+
+    num_points = count(viable)
+    if(num_points.lt.1)then
+       deallocate(points)
+       return
+    end if
+    allocate(points_tmp(3+basis%nspec,num_points))
+
+    i = 0
+    j = 0
+    do while (i .lt. num_points)
+       j = j + 1
+       if(.not.viable(j)) cycle
+       i = i + 1
+       points_tmp(:,i) = points(:,j)
+    end do
+    deallocate(points)
+    allocate(points, source = points_tmp)
+
+  end subroutine update_gridpoints_and_viability
+!###############################################################################
+
+end module raffle__viability
\ No newline at end of file
diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt
index 8f60fa15..b683ba83 100644
--- a/test/CMakeLists.txt
+++ b/test/CMakeLists.txt
@@ -8,7 +8,8 @@ foreach(execid
     geom_utils
     dist_calcs
     extended_geom
-    atom_adder
+    place_methods
+    viability
     distribs_container
     evaluator_C
     evaluator_BTO
diff --git a/test/test_evaluator_BTO.f90 b/test/test_evaluator_BTO.f90
index 4b8a1007..318b0aec 100644
--- a/test/test_evaluator_BTO.f90
+++ b/test/test_evaluator_BTO.f90
@@ -6,7 +6,7 @@ program test_evaluator_BTO
   use extended_geom, only: extended_basis_type
   use evaluator, only: evaluate_point
   use generator, only: raffle_generator_type
-  use add_atom, only: get_gridpoints_and_viability
+  use raffle__viability, only: get_gridpoints_and_viability
   implicit none
 
 
diff --git a/test/test_evaluator_C.f90 b/test/test_evaluator_C.f90
index 561091b7..29f36309 100644
--- a/test/test_evaluator_C.f90
+++ b/test/test_evaluator_C.f90
@@ -6,7 +6,7 @@ program test_evaluator
   use extended_geom, only: extended_basis_type
   use evaluator, only: evaluate_point
   use generator, only: raffle_generator_type
-  use add_atom, only: get_gridpoints_and_viability
+  use raffle__viability, only: get_gridpoints_and_viability
   implicit none
 
 
diff --git a/test/test_place_methods.f90 b/test/test_place_methods.f90
new file mode 100644
index 00000000..133763f1
--- /dev/null
+++ b/test/test_place_methods.f90
@@ -0,0 +1,104 @@
+program test_place_methods
+  use raffle__error_handling
+  use raffle__place_methods
+  use raffle__distribs_container, only: distribs_container_type
+  use raffle__constants, only: real32
+  use raffle__geom_rw, only: basis_type
+  use extended_geom, only: extended_basis_type
+  implicit none
+
+  type(basis_type) :: basis
+  logical :: success = .true.
+
+  test_error_handling = .true.
+
+  ! Initialise basis
+  basis%nspec = 1
+  allocate(basis%spec(basis%nspec))
+  basis%spec(1)%name = 'C'
+  basis%spec(1)%num = 2
+  allocate(basis%spec(1)%atom(basis%spec(1)%num,3))
+  basis%spec(1)%atom(1,:) = [0.0_real32, 0.0_real32, 0.0_real32]
+  basis%spec(1)%atom(2,:) = [0.5_real32, 0.5_real32, 0.5_real32]
+  basis%lat = 0.0_real32
+  basis%lat(1,1) = 5.0_real32
+  basis%lat(2,2) = 5.0_real32
+  basis%lat(3,3) = 5.0_real32
+
+
+  call test_place_method_void(basis, success)
+
+
+  !-----------------------------------------------------------------------------
+  ! check for any failed tests
+  !-----------------------------------------------------------------------------
+  write(*,*) "----------------------------------------"
+  if(success)then
+     write(*,*) 'test_place_methods passed all tests'
+  else
+     write(0,*) 'test_place_methods failed one or more tests'
+     stop 1
+  end if
+
+contains
+
+  subroutine test_place_method_void(basis, success)
+    implicit none
+    logical, intent(inout) :: success
+    type(basis_type), intent(in) :: basis
+
+    integer :: i
+    type(extended_basis_type) :: basis_copy
+    logical :: viable
+    integer, dimension(3) :: grid
+    real(real32), dimension(3) :: grid_offset
+    real(real32), dimension(3) :: point
+    integer, dimension(:,:), allocatable :: atom_ignore_list
+    real(real32), dimension(3) :: tolerance
+
+    ! Initialise test data
+    grid = [10, 10, 10]
+    allocate(atom_ignore_list(1, 2))  ! No atoms to ignore
+    atom_ignore_list(1,:) = [1,2]
+    grid_offset = [0.5_real32, 0.5_real32, 0.5_real32]
+
+    ! Initialise basis
+    call basis_copy%copy(basis)
+
+    ! Call the void subroutine
+    point = place_method_void( &
+         grid, grid_offset, basis_copy, &
+         atom_ignore_list, &
+         viable &
+    )
+
+    ! Check if viable
+    call assert(viable, "No viable gridpoints found.", success)
+
+    do i = 1, 3
+       tolerance(i) = 1._real32 / real(grid(i),real32) / 2._real32
+    end do
+    ! Check point is correct
+    call assert( &
+         all( abs( point - 0.5_real32) .lt. tolerance + 1.E-6_real32 ), &
+         "Incorrect gridpoint found.", &
+         success &
+    )
+
+  end subroutine test_place_method_void
+
+
+!###############################################################################
+
+  subroutine assert(condition, message, success)
+    implicit none
+    logical, intent(in) :: condition
+    character(len=*), intent(in) :: message
+    logical, intent(inout) :: success
+    if (.not. condition) then
+      write(0,*) "Test failed: ", message
+      success = .false.
+    end if
+  end subroutine assert
+
+end program test_place_methods
\ No newline at end of file
diff --git a/test/test_atom_adder.f90 b/test/test_viability.f90
similarity index 80%
rename from test/test_atom_adder.f90
rename to test/test_viability.f90
index df1cff1d..5d9508a5 100644
--- a/test/test_atom_adder.f90
+++ b/test/test_viability.f90
@@ -1,6 +1,6 @@
-program test_atom_adder
+program test_place_methods
   use raffle__error_handling
-  use add_atom
+  use raffle__viability
   use raffle__distribs_container, only: distribs_container_type
   use raffle__constants, only: real32
   use raffle__geom_rw, only: basis_type
@@ -28,7 +28,6 @@ program test_atom_adder
 
   call test_get_gridpoints_and_viability(basis, success)
   call test_update_gridpoints_and_viability(basis, success)
-  call test_add_atom_void(basis, success)
 
 
   !-----------------------------------------------------------------------------
@@ -36,9 +35,9 @@ program test_atom_adder
   !-----------------------------------------------------------------------------
   write(*,*) "----------------------------------------"
   if(success)then
-     write(*,*) 'test_add_atom passed all tests'
+     write(*,*) 'test_place_methods passed all tests'
   else
-     write(0,*) 'test_add_atom failed one or more tests'
+     write(0,*) 'test_place_methods failed one or more tests'
      stop 1
   end if
 
@@ -199,51 +198,6 @@ subroutine test_update_gridpoints_and_viability(basis, success)
 
   end subroutine test_update_gridpoints_and_viability
 
-  subroutine test_add_atom_void(basis, success)
-    implicit none
-    logical, intent(inout) :: success
-    type(basis_type), intent(in) :: basis
-
-    integer :: i
-    type(extended_basis_type) :: basis_copy
-    logical :: viable
-    integer, dimension(3) :: grid
-    real(real32), dimension(3) :: grid_offset
-    real(real32), dimension(3) :: point
-    integer, dimension(:,:), allocatable :: atom_ignore_list
-    real(real32), dimension(3) :: tolerance
-
-    ! Initialise test data
-    grid = [10, 10, 10]
-    allocate(atom_ignore_list(1, 2))  ! No atoms to ignore
-    atom_ignore_list(1,:) = [1,2]
-    grid_offset = [0.5_real32, 0.5_real32, 0.5_real32]
-
-    ! Initialise basis
-    call basis_copy%copy(basis)
-
-    ! Call the void subroutine
-    point = add_atom_void( &
-         grid, grid_offset, basis_copy, &
-         atom_ignore_list, &
-         viable &
-    )
-
-    ! Check if viable
-    call assert(viable, "No viable gridpoints found.", success)
-
-    do i = 1, 3
-       tolerance(i) = 1._real32 / real(grid(i),real32) / 2._real32
-    end do
-    ! Check point is correct
-    call assert( &
-         all( abs( point - 0.5_real32) .lt. tolerance + 1.E-6_real32 ), &
-         "Incorrect gridpoint found.", &
-         success &
-    )
-
-  end subroutine test_add_atom_void
-
 
 !###############################################################################
 
@@ -258,4 +212,4 @@ subroutine assert(condition, message, success)
     end if
   end subroutine assert
 
-end program test_atom_adder
\ No newline at end of file
+end program test_place_methods
\ No newline at end of file

From 1bd0193bc2c603fcf5d47229d7a109b20ea6b2e4 Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 12:58:57 +0100
Subject: [PATCH 22/38] Fix geom_rw rename

---
 CMakeLists.txt                              | 2 +-
 test/CMakeLists.txt                         | 2 +-
 test/{test_rw_geom.f90 => test_geom_rw.f90} | 8 ++++----
 3 files changed, 6 insertions(+), 6 deletions(-)
 rename test/{test_rw_geom.f90 => test_geom_rw.f90} (98%)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 11d46c31..eef07b31 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -89,7 +89,7 @@ set(LIB_FILES
 )
 
 set(SPECIAL_LIB_FILES
-  mod_rw_geom.f90
+  mod_geom_rw.f90
   mod_distribs_container.f90
   mod_generator.f90
   # mod_generator_sub.f90
diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt
index b683ba83..f7de7990 100644
--- a/test/CMakeLists.txt
+++ b/test/CMakeLists.txt
@@ -4,7 +4,7 @@ foreach(execid
     misc_maths
     misc_linalg
     elements
-    rw_geom
+    geom_rw
     geom_utils
     dist_calcs
     extended_geom
diff --git a/test/test_rw_geom.f90 b/test/test_geom_rw.f90
similarity index 98%
rename from test/test_rw_geom.f90
rename to test/test_geom_rw.f90
index c999d849..a2c1ef00 100644
--- a/test/test_rw_geom.f90
+++ b/test/test_geom_rw.f90
@@ -1,4 +1,4 @@
-program test_rw_geom
+program test_geom_rw
   !! Test program for the module rw_geom.
   use raffle__constants, only: pi,real32
   use raffle__geom_rw, only: &
@@ -279,9 +279,9 @@ program test_rw_geom
   !-----------------------------------------------------------------------------
   write(*,*) "----------------------------------------"
   if(success)then
-     write(*,*) 'test_rw_geom passed all tests'
+     write(*,*) 'test_geom_rw passed all tests'
   else
-     write(0,*) 'test_rw_geom failed one or more tests'
+     write(0,*) 'test_geom_rw failed one or more tests'
      stop 1
   end if
 
@@ -331,4 +331,4 @@ subroutine uninitialise_bas(bas)
     
   end subroutine uninitialise_bas
 
-end program test_rw_geom
\ No newline at end of file
+end program test_geom_rw
\ No newline at end of file

From caab9183e0280ba971c369db234d2705b5db47d0 Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 13:01:25 +0100
Subject: [PATCH 23/38] Remove unused module imports

---
 src/fortran/lib/mod_place_methods.f90 |  2 --
 src/fortran/lib/mod_viability.f90     | 10 +++-------
 2 files changed, 3 insertions(+), 9 deletions(-)

diff --git a/src/fortran/lib/mod_place_methods.f90 b/src/fortran/lib/mod_place_methods.f90
index cbdb1693..f7f38845 100644
--- a/src/fortran/lib/mod_place_methods.f90
+++ b/src/fortran/lib/mod_place_methods.f90
@@ -11,11 +11,9 @@ module raffle__place_methods
   !! - min:  place the atom at the gridpoint with the highest viability
   use raffle__constants, only: real32, pi
   use raffle__misc_linalg, only: modu, inverse_3x3
-  use raffle__geom_rw, only: basis_type
   use extended_geom, only: extended_basis_type
   use raffle__dist_calcs, only: &
        get_min_dist, &
-       get_min_dist_between_point_and_atom, &
        get_min_dist_between_point_and_species
   use evaluator, only: evaluate_point
   use raffle__distribs_container, only: distribs_container_type
diff --git a/src/fortran/lib/mod_viability.f90 b/src/fortran/lib/mod_viability.f90
index 6faa7977..c7972554 100644
--- a/src/fortran/lib/mod_viability.f90
+++ b/src/fortran/lib/mod_viability.f90
@@ -3,14 +3,10 @@ module raffle__viability
   !!
   !! This module contains procedures to determine the viability of a set of
   !! points and update the viability based on new atoms being added to the cell.
-  use raffle__constants, only: real32, pi
-  use raffle__misc_linalg, only: modu, inverse_3x3
-  use raffle__geom_rw, only: basis_type
+  use raffle__constants, only: real32
+  use raffle__misc_linalg, only: modu
   use extended_geom, only: extended_basis_type
-  use raffle__dist_calcs, only: &
-       get_min_dist, &
-       get_min_dist_between_point_and_atom, &
-       get_min_dist_between_point_and_species
+  use raffle__dist_calcs, only: get_min_dist_between_point_and_atom
   use evaluator, only: evaluate_point
   use raffle__distribs_container, only: distribs_container_type
   implicit none

From e4bc1b4a1280174595362e787deb86b87560471d Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 13:09:55 +0100
Subject: [PATCH 24/38] Rename total to gdf in distribs_container_type

---
 src/fortran/lib/mod_distribs_container.f90    | 194 +++++++++---------
 src/fortran/lib/mod_evaluator.f90             |   6 +-
 src/raffle/raffle.py                          |   6 +-
 .../f90wrap_mod_distribs_container.f90        |   6 +-
 test/test_distribs_container.f90              |  34 +--
 5 files changed, 123 insertions(+), 123 deletions(-)

diff --git a/src/fortran/lib/mod_distribs_container.f90 b/src/fortran/lib/mod_distribs_container.f90
index 5f7846a2..5c3ef797 100644
--- a/src/fortran/lib/mod_distribs_container.f90
+++ b/src/fortran/lib/mod_distribs_container.f90
@@ -81,8 +81,8 @@ module raffle__distribs_container
      real(real32), dimension(:), allocatable :: &
           norm_2body, norm_3body, norm_4body
      !! Normalisation factors for the 2-, 3-, and 4-body distribution functions.
-     type(distribs_base_type) :: total !! name it best instead?
-     !! Total distribution functions for all systems.
+     type(distribs_base_type) :: gdf !! name it best instead?
+     !! Generalised distribution functions for all systems.
      !! Generated from combining the energy-weighted distribution functions
      !! of all systems
      type(distribs_host_type) :: host_system
@@ -151,10 +151,10 @@ module raffle__distribs_container
      
      procedure, pass(this) :: set_best_energy
      !! Set the best energy and system in the container.
-     procedure, pass(this) :: initialise_distribs
+     procedure, pass(this) :: initialise_gdfs
      !! Initialise the distribution functions in the container.
-     procedure, pass(this) :: set_distribs_to_default
-     !! Set the total distribution function to the default value.
+     procedure, pass(this) :: set_gdfs_to_default
+     !! Set the generalised distribution function to the default value.
      procedure, pass(this) :: evolve
      !! Evolve the learned distribution function.
      procedure, pass(this) :: write
@@ -413,9 +413,9 @@ subroutine create( &
 
     this%num_evaluated = 0
     this%num_evaluated_allocated = 0
-    if(allocated(this%total%df_2body)) deallocate(this%total%df_2body)
-    if(allocated(this%total%df_3body)) deallocate(this%total%df_3body)
-    if(allocated(this%total%df_4body)) deallocate(this%total%df_4body)
+    if(allocated(this%gdf%df_2body)) deallocate(this%gdf%df_2body)
+    if(allocated(this%gdf%df_3body)) deallocate(this%gdf%df_3body)
+    if(allocated(this%gdf%df_4body)) deallocate(this%gdf%df_4body)
     if(allocated(this%norm_2body)) deallocate(this%norm_2body)
     if(allocated(this%norm_3body)) deallocate(this%norm_3body)
     if(allocated(this%norm_4body)) deallocate(this%norm_4body)
@@ -746,13 +746,13 @@ subroutine write_2body(this, file)
     end do
 
     open(newunit=unit, file=file)
-    do i = 1,  size(this%total%df_2body, dim=2)
+    do i = 1,  size(this%gdf%df_2body, dim=2)
        write(unit,'("# ",A,2X,A)') &
             this%element_info(idx(1,i))%name, &
             this%element_info(idx(2,i))%name
-       do j = 1, size(this%total%df_2body, dim=1)
+       do j = 1, size(this%gdf%df_2body, dim=1)
           write(unit,*) this%cutoff_min(1) + this%width(1) * ( j - 1 ), &
-                        this%total%df_2body(j,i)
+                        this%gdf%df_2body(j,i)
        end do
        write(unit,*)
     end do
@@ -781,11 +781,11 @@ subroutine write_3body(this, file)
 
 
     open(newunit=unit, file=file)
-    do i = 1,  size(this%total%df_3body, dim=2)
+    do i = 1,  size(this%gdf%df_3body, dim=2)
        write(unit,'("# ",A)') this%element_info(i)%name
-       do j = 1, size(this%total%df_3body, dim=1)
+       do j = 1, size(this%gdf%df_3body, dim=1)
           write(unit,*) this%cutoff_min(2) + this%width(2) * ( j - 1 ), &
-                        this%total%df_3body(j,i)
+                        this%gdf%df_3body(j,i)
        end do
        write(unit,*)
     end do
@@ -814,11 +814,11 @@ subroutine write_4body(this, file)
 
 
     open(newunit=unit, file=file)
-    do i = 1,  size(this%total%df_4body, dim=2)
+    do i = 1,  size(this%gdf%df_4body, dim=2)
        write(unit,'("# ",A)') this%element_info(i)%name
-       do j = 1, size(this%total%df_4body, dim=1)
+       do j = 1, size(this%gdf%df_4body, dim=1)
           write(unit,*) this%cutoff_min(3) + this%width(3) * ( j - 1 ), &
-                        this%total%df_4body(j,i)
+                        this%gdf%df_4body(j,i)
        end do
        write(unit,*)
     end do
@@ -1737,8 +1737,8 @@ end function get_bin
 
 
 !###############################################################################
-  subroutine initialise_distribs(this)
-    !! Initialise the g-vectors for the container.
+  subroutine initialise_gdfs(this)
+    !! Initialise the distribution functions for the container.
     implicit none
 
     ! Arguments
@@ -1752,23 +1752,23 @@ subroutine initialise_distribs(this)
 
     num_pairs = nint( gamma(real(size(this%element_info) + 2, real32)) / &
          ( gamma(real(size(this%element_info), real32)) * gamma( 3._real32 ) ) )
-    allocate(this%total%df_2body(this%nbins(1),num_pairs), &
+    allocate(this%gdf%df_2body(this%nbins(1),num_pairs), &
          source = 0._real32 )
-    allocate(this%total%df_3body(this%nbins(2),size(this%element_info)), &
+    allocate(this%gdf%df_3body(this%nbins(2),size(this%element_info)), &
          source = 0._real32 )
-    allocate(this%total%df_4body(this%nbins(3),size(this%element_info)), &
+    allocate(this%gdf%df_4body(this%nbins(3),size(this%element_info)), &
          source = 0._real32 )
     allocate(this%in_dataset_2body(num_pairs), source = .false. )
     allocate(this%in_dataset_3body(size(this%element_info)), source = .false. )
     allocate(this%in_dataset_4body(size(this%element_info)), source = .false. )
 
-  end subroutine initialise_distribs
+  end subroutine initialise_gdfs
 !###############################################################################
 
 
 !###############################################################################
-  subroutine set_distribs_to_default(this, body, index)
-    !! Initialise the distribs for index of body distribution function.
+  subroutine set_gdfs_to_default(this, body, index)
+    !! Initialise the gdfs for index of body distribution function.
     implicit none
 
     ! Arguments
@@ -1781,7 +1781,7 @@ subroutine set_distribs_to_default(this, body, index)
 
     ! Local variables
     real(real32) :: eta, weight, height
-    !! Parameters for the g-vectors.
+    !! Parameters for the distribution functions.
     real(real32), dimension(1) :: bonds
 
 
@@ -1799,25 +1799,25 @@ subroutine set_distribs_to_default(this, body, index)
        if(abs(bonds(1)).lt.1.E-6)then
           call stop_program( "Bond radius is zero" )
        end if
-       this%total%df_2body(:,index) = weight * height * get_distrib( &
+       this%gdf%df_2body(:,index) = weight * height * get_distrib( &
                           bonds , &
                           this%nbins(1), eta, this%width(1), &
                           this%cutoff_min(1), &
                           scale_list = [ 1._real32 ] &
        )
     elseif( body .eq. 3 )then
-       this%total%df_3body(:,index) = 1._real32/this%nbins(2)
+       this%gdf%df_3body(:,index) = 1._real32/this%nbins(2)
     elseif( body .eq. 4 )then
-       this%total%df_4body(:,index) = 1._real32/this%nbins(3)
+       this%gdf%df_4body(:,index) = 1._real32/this%nbins(3)
     end if
 
-  end subroutine set_distribs_to_default
+  end subroutine set_gdfs_to_default
 !###############################################################################
 
 
 !###############################################################################
   subroutine evolve(this, system)
-    !! Evolve the g-vectors for the container.
+    !! Evolve the generalised distribution functions for the container.
     implicit none
 
     ! Arguments
@@ -1842,7 +1842,7 @@ subroutine evolve(this, system)
     integer, dimension(:,:), allocatable :: idx_list
     !! Index list for the element pairs in a system.
     real(real32), dimension(:,:), allocatable :: tmp_df
-    !! Temporary array for the g-vectors.
+    !! Temporary array for the distribution functions.
     logical, dimension(:), allocatable :: tmp_in_dataset
 
     integer, dimension(:), allocatable :: host_idx_list
@@ -1866,84 +1866,84 @@ subroutine evolve(this, system)
 
 
     !---------------------------------------------------------------------------
-    ! initialise the total distribution functions and get best energies from
-    ! lowest formation energy system
+    ! initialise the generalised distribution functions and get 
+    ! best energies from lowest formation energy system
     !---------------------------------------------------------------------------
-    if(.not.allocated(this%total%df_2body))then
+    if(.not.allocated(this%gdf%df_2body))then
        call this%set_best_energy()
-       call this%initialise_distribs()
+       call this%initialise_gdfs()
     else
        best_energy_pair_old = this%best_energy_pair
        best_energy_per_species_old = this%best_energy_per_species
        call this%set_best_energy()
-       do i = 1, size(this%total%df_2body,2)
-          this%total%df_2body(:,i) = this%total%df_2body(:,i) * &
+       do i = 1, size(this%gdf%df_2body,2)
+          this%gdf%df_2body(:,i) = this%gdf%df_2body(:,i) * &
                                   exp( this%best_energy_pair(i) / this%kBT ) / &
                                   exp( best_energy_pair_old(i) / this%kBT )
        end do
-       do i = 1, size(this%total%df_3body,2)
-          this%total%df_3body(:,i) = &
-               this%total%df_3body(:,i) * exp( &
+       do i = 1, size(this%gdf%df_3body,2)
+          this%gdf%df_3body(:,i) = &
+               this%gdf%df_3body(:,i) * exp( &
                     this%best_energy_per_species(i) / this%kBT &
                ) / exp( best_energy_per_species_old(i) / this%kBT )
-          this%total%df_4body(:,i) = &
-               this%total%df_4body(:,i) * exp( &
+          this%gdf%df_4body(:,i) = &
+               this%gdf%df_4body(:,i) * exp( &
                     this%best_energy_per_species(i) / this%kBT &
                ) / exp( best_energy_per_species_old(i) / this%kBT )
        end do
-       if(size(this%total%df_2body,2).ne.size(this%bond_info))then
+       if(size(this%gdf%df_2body,2).ne.size(this%bond_info))then
           allocate(tmp_df(this%nbins(1),size(this%bond_info)), &
                source = 0._real32 )
-          tmp_df(:,1:size(this%total%df_2body,2)) = this%total%df_2body
-          deallocate(this%total%df_2body)
-          call move_alloc( tmp_df, this%total%df_2body )
+          tmp_df(:,1:size(this%gdf%df_2body,2)) = this%gdf%df_2body
+          deallocate(this%gdf%df_2body)
+          call move_alloc( tmp_df, this%gdf%df_2body )
           allocate(tmp_in_dataset(size(this%bond_info)), source = .false. )
           tmp_in_dataset(1:size(this%in_dataset_2body)) = this%in_dataset_2body
           deallocate(this%in_dataset_2body)
           call move_alloc( tmp_in_dataset, this%in_dataset_2body )
        end if
-       if(size(this%total%df_3body,2).ne.size(this%element_info))then
+       if(size(this%gdf%df_3body,2).ne.size(this%element_info))then
           allocate(tmp_df(this%nbins(2),size(this%element_info)), &
                source = 0._real32 )
-          tmp_df(:,1:size(this%total%df_3body,2)) = this%total%df_3body
-          deallocate(this%total%df_3body)
-          call move_alloc( tmp_df, this%total%df_3body )
+          tmp_df(:,1:size(this%gdf%df_3body,2)) = this%gdf%df_3body
+          deallocate(this%gdf%df_3body)
+          call move_alloc( tmp_df, this%gdf%df_3body )
           allocate(tmp_in_dataset(size(this%element_info)), source = .false. )
           tmp_in_dataset(1:size(this%in_dataset_3body)) = this%in_dataset_3body
           deallocate(this%in_dataset_3body)
           call move_alloc( tmp_in_dataset, this%in_dataset_3body )
        end if
-       if(size(this%total%df_4body,2).ne.size(this%element_info))then
+       if(size(this%gdf%df_4body,2).ne.size(this%element_info))then
           allocate(tmp_df(this%nbins(3),size(this%element_info)), &
                source = 0._real32 )
-          tmp_df(:,1:size(this%total%df_4body,2)) = this%total%df_4body
-          deallocate(this%total%df_4body)
-          call move_alloc( tmp_df, this%total%df_4body )
+          tmp_df(:,1:size(this%gdf%df_4body,2)) = this%gdf%df_4body
+          deallocate(this%gdf%df_4body)
+          call move_alloc( tmp_df, this%gdf%df_4body )
           allocate(tmp_in_dataset(size(this%element_info)), source = .false. )
           tmp_in_dataset(1:size(this%in_dataset_4body)) = this%in_dataset_4body
           deallocate(this%in_dataset_4body)
           call move_alloc( tmp_in_dataset, this%in_dataset_4body )
        end if
-       do j = 1, size(this%total%df_2body,2)
+       do j = 1, size(this%gdf%df_2body,2)
           if(.not.this%in_dataset_2body(j))then
-             this%total%df_2body(:,j) = 0._real32
+             this%gdf%df_2body(:,j) = 0._real32
           else
-             this%total%df_2body(:,j) = &
-                  this%total%df_2body(:,j) * this%norm_2body(j)
+             this%gdf%df_2body(:,j) = &
+                  this%gdf%df_2body(:,j) * this%norm_2body(j)
           end if
        end do
        do is = 1, size(this%element_info)
           if(.not.this%in_dataset_3body(is))then
-             this%total%df_3body(:,is) = 0._real32
+             this%gdf%df_3body(:,is) = 0._real32
           else
-             this%total%df_3body(:,is) = &
-                  this%total%df_3body(:,is) * this%norm_3body(is)
+             this%gdf%df_3body(:,is) = &
+                  this%gdf%df_3body(:,is) * this%norm_3body(is)
           end if
           if(.not.this%in_dataset_4body(is))then
-             this%total%df_4body(:,is) = 0._real32
+             this%gdf%df_4body(:,is) = 0._real32
           else
-             this%total%df_4body(:,is) = &
-                  this%total%df_4body(:,is) * this%norm_4body(is)
+             this%gdf%df_4body(:,is) = &
+                  this%gdf%df_4body(:,is) * this%norm_4body(is)
           end if
        end do
        deallocate(this%norm_2body)
@@ -2034,15 +2034,15 @@ subroutine evolve(this, system)
              if(weight.lt.1.E-6) cycle
           end if
 
-          this%total%df_3body(:,idx1) = this%total%df_3body(:,idx1) + &
+          this%gdf%df_3body(:,idx1) = this%gdf%df_3body(:,idx1) + &
                set_difference( weight * this%system(i)%df_3body(:,is), &
-                               this%total%df_3body(:,idx1), &
+                               this%gdf%df_3body(:,idx1), &
                                set_min_zero = .true. &
                )
           
-          this%total%df_4body(:,idx1) = this%total%df_4body(:,idx1) + &
+          this%gdf%df_4body(:,idx1) = this%gdf%df_4body(:,idx1) + &
                set_difference( weight * this%system(i)%df_4body(:,is), &
-                               this%total%df_4body(:,idx1), &
+                               this%gdf%df_4body(:,idx1), &
                                set_min_zero = .true. &
                )
           
@@ -2069,10 +2069,10 @@ subroutine evolve(this, system)
                 if(weight.lt.1.E-6) cycle
              end if
 
-             this%total%df_2body(:,j) = this%total%df_2body(:,j) + &
+             this%gdf%df_2body(:,j) = this%gdf%df_2body(:,j) + &
                   set_difference( &
                        weight * this%system(i)%df_2body(:,idx_list(is,js)), &
-                       this%total%df_2body(:,j), &
+                       this%gdf%df_2body(:,j), &
                        set_min_zero = .true. &
                   )
 
@@ -2082,64 +2082,64 @@ subroutine evolve(this, system)
    end do
    
    !----------------------------------------------------------------------------
-   ! if not in the dataset, set g-vectors to default
+   ! if not in the dataset, set distribution functions to default
    !----------------------------------------------------------------------------
-   do j = 1, size(this%total%df_2body,2)
-      if(all(abs(this%total%df_2body(:,j)).lt.1.E-6))then
-         call this%set_distribs_to_default(2, j)
+   do j = 1, size(this%gdf%df_2body,2)
+      if(all(abs(this%gdf%df_2body(:,j)).lt.1.E-6))then
+         call this%set_gdfs_to_default(2, j)
       else
          this%in_dataset_2body(j) = .true.
       end if
    end do
    do is = 1, size(this%element_info)
-      if(all(abs(this%total%df_3body(:,is)).lt.1.E-6))then
-         call this%set_distribs_to_default(3, is)
+      if(all(abs(this%gdf%df_3body(:,is)).lt.1.E-6))then
+         call this%set_gdfs_to_default(3, is)
       else
          this%in_dataset_3body(is) = .true.
       end if
-      if(all(abs(this%total%df_4body(:,is)).lt.1.E-6))then
-         call this%set_distribs_to_default(4, is)
+      if(all(abs(this%gdf%df_4body(:,is)).lt.1.E-6))then
+         call this%set_gdfs_to_default(4, is)
       else
          this%in_dataset_4body(is) = .true.
       end if
    end do
 
-   allocate(this%norm_2body(size(this%total%df_2body,2)))
-   do j = 1, size(this%total%df_2body,2)
-      this%norm_2body(j) = maxval(this%total%df_2body(:,j))
+   allocate(this%norm_2body(size(this%gdf%df_2body,2)))
+   do j = 1, size(this%gdf%df_2body,2)
+      this%norm_2body(j) = maxval(this%gdf%df_2body(:,j))
       if(abs(this%norm_2body(j)).lt.1.E-6)then
-         call stop_program( "Zero norm for 2-body g-vector" )
+         call stop_program( "Zero norm for 2-body distribution function" )
          return
       end if
-      this%total%df_2body(:,j) = &
-           this%total%df_2body(:,j) / this%norm_2body(j)
+      this%gdf%df_2body(:,j) = &
+           this%gdf%df_2body(:,j) / this%norm_2body(j)
    end do
    allocate(this%norm_3body(size(this%element_info)))
    allocate(this%norm_4body(size(this%element_info)))
    do is = 1, size(this%element_info)
-      this%norm_3body(is) = maxval(this%total%df_3body(:,is))
+      this%norm_3body(is) = maxval(this%gdf%df_3body(:,is))
       if(abs(this%norm_3body(is)).lt.1.E-6)then
-         call stop_program( "Zero norm for 3-body g-vector" )
+         call stop_program( "Zero norm for 3-body distribution function" )
          return
       end if
-      this%norm_4body(is) = maxval(this%total%df_4body(:,is))
+      this%norm_4body(is) = maxval(this%gdf%df_4body(:,is))
       if(abs(this%norm_4body(is)).lt.1.E-6)then
-         call stop_program( "Zero norm for 4-body g-vector" )
+         call stop_program( "Zero norm for 4-body distribution function" )
          return
       end if
-      this%total%df_3body(:,is) = &
-           this%total%df_3body(:,is) / this%norm_3body(is)
-      this%total%df_4body(:,is) = &
-           this%total%df_4body(:,is) / this%norm_4body(is)
+      this%gdf%df_3body(:,is) = &
+           this%gdf%df_3body(:,is) / this%norm_3body(is)
+      this%gdf%df_4body(:,is) = &
+           this%gdf%df_4body(:,is) / this%norm_4body(is)
    end do
 
    this%num_evaluated_allocated = size(this%system)
    this%num_evaluated = this%num_evaluated + num_evaluated
 
-   this%viability_3body_default = sum( this%total%df_3body ) / &
-        real( size( this%total%df_3body ), real32 )
-   this%viability_4body_default = sum( this%total%df_4body ) / &
-        real( size( this%total%df_4body ), real32 )
+   this%viability_3body_default = sum( this%gdf%df_3body ) / &
+        real( size( this%gdf%df_3body ), real32 )
+   this%viability_4body_default = sum( this%gdf%df_4body ) / &
+        real( size( this%gdf%df_4body ), real32 )
 
   end subroutine evolve
 !###############################################################################
diff --git a/src/fortran/lib/mod_evaluator.f90 b/src/fortran/lib/mod_evaluator.f90
index 0f867acd..c2252a6e 100644
--- a/src/fortran/lib/mod_evaluator.f90
+++ b/src/fortran/lib/mod_evaluator.f90
@@ -335,7 +335,7 @@ function evaluate_2body_contributions( distribs_container, &
     !! Contribution to the viability.
 
 
-   output = distribs_container%total%df_2body( &
+   output = distribs_container%gdf%df_2body( &
         distribs_container%get_bin(bondlength, dim = 1), &
         pair_index &
    )
@@ -389,7 +389,7 @@ function evaluate_3body_contributions( distribs_container, &
                   dim = 2 &
              )
              output = output * &
-                  distribs_container%total%df_3body( &
+                  distribs_container%gdf%df_3body( &
                        bin, &
                        distribs_container%host_system%element_map(species) &
                   ) ** ( 1._real32 / real( num_3body_local, real32 ) )
@@ -448,7 +448,7 @@ function evaluate_4body_contributions( distribs_container, &
                   dim = 3 &
              )
              output = output * &
-                  distribs_container%total%df_4body( &
+                  distribs_container%gdf%df_4body( &
                        bin, &
                        distribs_container%host_system%element_map(species) &
                   ) ** ( 1._real32 / real( num_4body_local, real32 ) )
diff --git a/src/raffle/raffle.py b/src/raffle/raffle.py
index e62f0ca1..e4062ab5 100644
--- a/src/raffle/raffle.py
+++ b/src/raffle/raffle.py
@@ -1019,9 +1019,9 @@ def get_bond_radii(self):
 
             return bond_radii
         
-        def initialise_distribs(self):
+        def initialise_gdfs(self):
             """
-            initialise_distribs__binding__dc_type(self)
+            initialise_gdfs__binding__dc_type(self)
             
             
             Defined at ../fortran/lib/mod_distribs_container.f90 \
@@ -1032,7 +1032,7 @@ def initialise_distribs(self):
             this : unknown
             
             """
-            _raffle.f90wrap_raffle__dc__initialise_distribs__binding__dc_type(this=self._handle)
+            _raffle.f90wrap_raffle__dc__initialise_gdfs__binding__dc_type(this=self._handle)
         
         def evolve(self): #, system=None):
             """
diff --git a/src/wrapper/f90wrap_mod_distribs_container.f90 b/src/wrapper/f90wrap_mod_distribs_container.f90
index e42ca4f2..2b85698a 100644
--- a/src/wrapper/f90wrap_mod_distribs_container.f90
+++ b/src/wrapper/f90wrap_mod_distribs_container.f90
@@ -743,7 +743,7 @@ end subroutine f90wrap_raffle__dc__get_bond_radii_staticmem__binding__dc_type
 !###############################################################################
 ! initialise generalised distribution functions
 !###############################################################################
-subroutine f90wrap_raffle__dc__initialise_distribs__binding__dc_type(this)
+subroutine f90wrap_raffle__dc__initialise_gdfs__binding__dc_type(this)
     use raffle__distribs_container, only: distribs_container_type
     implicit none
     
@@ -753,8 +753,8 @@ subroutine f90wrap_raffle__dc__initialise_distribs__binding__dc_type(this)
     type(distribs_container_type_ptr_type) :: this_ptr
     integer, intent(in), dimension(2) :: this
     this_ptr = transfer(this, this_ptr)
-    call this_ptr%p%initialise_distribs()
-end subroutine f90wrap_raffle__dc__initialise_distribs__binding__dc_type
+    call this_ptr%p%initialise_gdfs()
+end subroutine f90wrap_raffle__dc__initialise_gdfs__binding__dc_type
 !###############################################################################
 
 
diff --git a/test/test_distribs_container.f90 b/test/test_distribs_container.f90
index 5eaf849c..99622624 100644
--- a/test/test_distribs_container.f90
+++ b/test/test_distribs_container.f90
@@ -386,9 +386,9 @@ subroutine test_create(basis, success)
     ! Check if the 2-/3-/4-body distribution functions are not allocated
     call assert( &
          ( &
-              allocated(distribs_container%total%df_2body) .or. &
-              allocated(distribs_container%total%df_3body) .or. &
-              allocated(distribs_container%total%df_4body) &
+              allocated(distribs_container%gdf%df_2body) .or. &
+              allocated(distribs_container%gdf%df_3body) .or. &
+              allocated(distribs_container%gdf%df_4body) &
          ),  &
           "2-/3-/4-body distribution functions are allocated",  &
           success &
@@ -396,19 +396,19 @@ subroutine test_create(basis, success)
 
     ! Check number of species and species pairs are correct
     call assert( &
-         size(distribs_container%total%df_2body, dim=2) .eq. num_pairs,  &
+         size(distribs_container%gdf%df_2body, dim=2) .eq. num_pairs,  &
          "Number of species pairs in 2-body distribution function &
          &is incorrect",  &
          success &
     )
     call assert( &
-         size(distribs_container%total%df_3body, dim=2) .eq. size(elements),  &
+         size(distribs_container%gdf%df_3body, dim=2) .eq. size(elements),  &
          "Number of species in 3-body distribution function &
          &is incorrect",  &
          success &
     )
     call assert( &
-         size(distribs_container%total%df_4body, dim=2) .eq. size(elements),  &
+         size(distribs_container%gdf%df_4body, dim=2) .eq. size(elements),  &
          "Number of species in 4-body distribution function &
          &is incorrect",  &
          success &
@@ -416,53 +416,53 @@ subroutine test_create(basis, success)
 
     ! Check if the 2-/3-/4-body distribution functions are not zero
     call assert( &
-         any( abs( distribs_container%total%df_2body ) .gt. 1.E-6_real32 ),  &
+         any( abs( distribs_container%gdf%df_2body ) .gt. 1.E-6_real32 ),  &
          "2-body distribution functions are zero",  &
          success &
     )
     call assert( &
-         any( abs( distribs_container%total%df_3body ) .gt. 1.E-6_real32 ),  &
+         any( abs( distribs_container%gdf%df_3body ) .gt. 1.E-6_real32 ),  &
          "3-body distribution functions are zero",  &
          success &
     )
     call assert( &
-         any( abs( distribs_container%total%df_4body ) .gt. 1.E-6_real32 ),  &
+         any( abs( distribs_container%gdf%df_4body ) .gt. 1.E-6_real32 ),  &
          "4-body distribution functions are zero",  &
          success &
     )
 
     ! Check if the 2-/3-/4-body distribution functions are not NaN
     call assert( &
-         all( .not. isnan( distribs_container%total%df_2body ) ),  &
+         all( .not. isnan( distribs_container%gdf%df_2body ) ),  &
          "2-body distribution functions are NaN",  &
          success &
     )
     call assert( &
-         all( .not. isnan( distribs_container%total%df_3body ) ),  &
+         all( .not. isnan( distribs_container%gdf%df_3body ) ),  &
          "3-body distribution functions are NaN",  &
          success &
     )
     call assert( &
-         all( .not. isnan( distribs_container%total%df_4body ) ),  &
+         all( .not. isnan( distribs_container%gdf%df_4body ) ),  &
          "4-body distribution functions are NaN",  &
          success &
     )
 
     ! Check that the maximum value of 2-/3-/4-body distribution functions is 1
-    do i = 1, size(distribs_container%total%df_2body, dim=2)
+    do i = 1, size(distribs_container%gdf%df_2body, dim=2)
        call assert( &
             abs( &
-                 maxval(distribs_container%total%df_2body(:,i)) - &
+                 maxval(distribs_container%gdf%df_2body(:,i)) - &
                  1._real32 &
             ) .lt. 1.E-6_real32, &
             "Maximum value of 2-body distribution functions is not 1",  &
             success &
        )
     end do
-    do i = 1, size(distribs_container%total%df_3body, dim=2)
+    do i = 1, size(distribs_container%gdf%df_3body, dim=2)
        call assert( &
             abs( &
-                 maxval(distribs_container%total%df_3body(:,i)) - &
+                 maxval(distribs_container%gdf%df_3body(:,i)) - &
                  1._real32 &
             ) .lt. 1.E-6_real32, &
             "Maximum value of 3-body distribution functions is not 1",  &
@@ -470,7 +470,7 @@ subroutine test_create(basis, success)
        )
        call assert( &
             abs( &
-                 maxval(distribs_container%total%df_4body(:,i)) - &
+                 maxval(distribs_container%gdf%df_4body(:,i)) - &
                  1._real32 &
             ) .lt. 1.E-6_real32, &
             "Maximum value of 4-body distribution functions is not 1",  &

From 1413186ec27609209c9e7ff3191722a44376490c Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 13:19:37 +0100
Subject: [PATCH 25/38] Rename extended_geom to raffle__geom_extd

---
 CMakeLists.txt                                       |  2 +-
 src/fortran/lib/mod_distribs.f90                     |  2 +-
 src/fortran/lib/mod_evaluator.f90                    |  2 +-
 src/fortran/lib/mod_generator.f90                    |  2 +-
 .../lib/{mod_extended_geom.f90 => mod_geom_extd.f90} |  4 ++--
 src/fortran/lib/mod_place_methods.f90                |  2 +-
 src/fortran/lib/mod_viability.f90                    |  2 +-
 test/CMakeLists.txt                                  |  2 +-
 test/test_evaluator_BTO.f90                          |  2 +-
 test/test_evaluator_C.f90                            |  2 +-
 test/{test_extended_geom.f90 => test_geom_extd.f90}  | 12 ++++++------
 test/test_place_methods.f90                          |  2 +-
 test/test_viability.f90                              |  2 +-
 13 files changed, 19 insertions(+), 19 deletions(-)
 rename src/fortran/lib/{mod_extended_geom.f90 => mod_geom_extd.f90} (99%)
 rename test/{test_extended_geom.f90 => test_geom_extd.f90} (95%)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index eef07b31..00576ffb 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -79,7 +79,7 @@ set(LIB_FILES
 	mod_misc_linalg.f90
 	mod_dist_calcs.f90
     mod_geom_utils.f90
-    mod_extended_geom.f90
+    mod_geom_extd.f90
 	mod_elements.f90
 	mod_evaluator.f90
 	mod_place_methods.f90
diff --git a/src/fortran/lib/mod_distribs.f90 b/src/fortran/lib/mod_distribs.f90
index 1f10ebab..5fb2cfd0 100644
--- a/src/fortran/lib/mod_distribs.f90
+++ b/src/fortran/lib/mod_distribs.f90
@@ -11,7 +11,7 @@ module raffle__distribs
   use raffle__misc_maths, only: triangular_number
   use raffle__misc_linalg, only: get_angle, get_improper_dihedral_angle, modu
   use raffle__geom_rw, only: basis_type, get_element_properties
-  use extended_geom, only: extended_basis_type
+  use raffle__geom_extd, only: extended_basis_type
   use raffle__element_utils, only: &
        element_type, element_bond_type, &
        element_database, element_bond_database
diff --git a/src/fortran/lib/mod_evaluator.f90 b/src/fortran/lib/mod_evaluator.f90
index c2252a6e..a25bbca3 100644
--- a/src/fortran/lib/mod_evaluator.f90
+++ b/src/fortran/lib/mod_evaluator.f90
@@ -9,7 +9,7 @@ module evaluator
   use raffle__misc_linalg, only: modu, get_distance, get_angle, get_dihedral_angle, &
        get_improper_dihedral_angle
   use raffle__geom_rw, only: basis_type
-  use extended_geom, only: extended_basis_type
+  use raffle__geom_extd, only: extended_basis_type
   use raffle__dist_calcs, only: get_min_dist_between_point_and_atom
   use raffle__distribs_container, only: distribs_container_type
   implicit none
diff --git a/src/fortran/lib/mod_generator.f90 b/src/fortran/lib/mod_generator.f90
index d45c2147..f60933bf 100644
--- a/src/fortran/lib/mod_generator.f90
+++ b/src/fortran/lib/mod_generator.f90
@@ -10,7 +10,7 @@ module generator
   use raffle__misc_linalg, only: modu
   use raffle__misc, only: strip_null, set
   use raffle__geom_rw, only: basis_type
-  use extended_geom, only: extended_basis_type
+  use raffle__geom_extd, only: extended_basis_type
   use raffle__distribs_container, only: distribs_container_type
 
   use raffle__constants, only: verbose_global => verbose
diff --git a/src/fortran/lib/mod_extended_geom.f90 b/src/fortran/lib/mod_geom_extd.f90
similarity index 99%
rename from src/fortran/lib/mod_extended_geom.f90
rename to src/fortran/lib/mod_geom_extd.f90
index 5dd371e5..e96e7e44 100644
--- a/src/fortran/lib/mod_extended_geom.f90
+++ b/src/fortran/lib/mod_geom_extd.f90
@@ -1,4 +1,4 @@
-module extended_geom
+module raffle__geom_extd
   !! Module to extend the basis set to include images of atoms.
   !!
   !! This module is designed to extend the basis set to include images of atoms
@@ -383,4 +383,4 @@ function project_point_onto_plane(point, plane_point, normal) result(output)
   end function project_point_onto_plane
 !###############################################################################
 
-end module extended_geom
\ No newline at end of file
+end module raffle__geom_extd
\ No newline at end of file
diff --git a/src/fortran/lib/mod_place_methods.f90 b/src/fortran/lib/mod_place_methods.f90
index f7f38845..32145763 100644
--- a/src/fortran/lib/mod_place_methods.f90
+++ b/src/fortran/lib/mod_place_methods.f90
@@ -11,7 +11,7 @@ module raffle__place_methods
   !! - min:  place the atom at the gridpoint with the highest viability
   use raffle__constants, only: real32, pi
   use raffle__misc_linalg, only: modu, inverse_3x3
-  use extended_geom, only: extended_basis_type
+  use raffle__geom_extd, only: extended_basis_type
   use raffle__dist_calcs, only: &
        get_min_dist, &
        get_min_dist_between_point_and_species
diff --git a/src/fortran/lib/mod_viability.f90 b/src/fortran/lib/mod_viability.f90
index c7972554..87745c30 100644
--- a/src/fortran/lib/mod_viability.f90
+++ b/src/fortran/lib/mod_viability.f90
@@ -5,7 +5,7 @@ module raffle__viability
   !! points and update the viability based on new atoms being added to the cell.
   use raffle__constants, only: real32
   use raffle__misc_linalg, only: modu
-  use extended_geom, only: extended_basis_type
+  use raffle__geom_extd, only: extended_basis_type
   use raffle__dist_calcs, only: get_min_dist_between_point_and_atom
   use evaluator, only: evaluate_point
   use raffle__distribs_container, only: distribs_container_type
diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt
index f7de7990..25a30fc4 100644
--- a/test/CMakeLists.txt
+++ b/test/CMakeLists.txt
@@ -6,8 +6,8 @@ foreach(execid
     elements
     geom_rw
     geom_utils
+    geom_extd
     dist_calcs
-    extended_geom
     place_methods
     viability
     distribs_container
diff --git a/test/test_evaluator_BTO.f90 b/test/test_evaluator_BTO.f90
index 318b0aec..42f4f37e 100644
--- a/test/test_evaluator_BTO.f90
+++ b/test/test_evaluator_BTO.f90
@@ -3,7 +3,7 @@ program test_evaluator_BTO
   use raffle__constants, only: real32, pi
   use raffle__misc_linalg, only: modu
   use raffle__geom_rw, only: basis_type, geom_write
-  use extended_geom, only: extended_basis_type
+  use raffle__geom_extd, only: extended_basis_type
   use evaluator, only: evaluate_point
   use generator, only: raffle_generator_type
   use raffle__viability, only: get_gridpoints_and_viability
diff --git a/test/test_evaluator_C.f90 b/test/test_evaluator_C.f90
index 29f36309..1a4ac0b8 100644
--- a/test/test_evaluator_C.f90
+++ b/test/test_evaluator_C.f90
@@ -3,7 +3,7 @@ program test_evaluator
   use raffle__constants, only: real32, pi
   use raffle__misc_linalg, only: modu
   use raffle__geom_rw, only: basis_type, geom_write
-  use extended_geom, only: extended_basis_type
+  use raffle__geom_extd, only: extended_basis_type
   use evaluator, only: evaluate_point
   use generator, only: raffle_generator_type
   use raffle__viability, only: get_gridpoints_and_viability
diff --git a/test/test_extended_geom.f90 b/test/test_geom_extd.f90
similarity index 95%
rename from test/test_extended_geom.f90
rename to test/test_geom_extd.f90
index 7faf253d..b0ef38a5 100644
--- a/test/test_extended_geom.f90
+++ b/test/test_geom_extd.f90
@@ -1,8 +1,8 @@
-program test_extended_geom
-  !! Test program for the module extended_geom.
+program test_geom_extd
+  !! Test program for the module geom_extd.
   use raffle__error_handling
   use raffle__constants, only: real32
-  use extended_geom
+  use raffle__geom_extd
   implicit none
 
   type(extended_basis_type) :: basis_diamond
@@ -40,9 +40,9 @@ program test_extended_geom
   !-----------------------------------------------------------------------------
   write(*,*) "----------------------------------------"
   if(success)then
-     write(*,*) 'test_extended_geom passed all tests'
+     write(*,*) 'test_geom_extd passed all tests'
   else
-     write(0,*) 'test_extended_geom failed one or more tests'
+     write(0,*) 'test_geom_extd failed one or more tests'
      stop 1
   end if
 
@@ -192,4 +192,4 @@ subroutine assert(condition, message, success)
     end if
   end subroutine assert
 
-end program test_extended_geom
\ No newline at end of file
+end program test_geom_extd
\ No newline at end of file
diff --git a/test/test_place_methods.f90 b/test/test_place_methods.f90
index 133763f1..92690a89 100644
--- a/test/test_place_methods.f90
+++ b/test/test_place_methods.f90
@@ -4,7 +4,7 @@ program test_place_methods
   use raffle__distribs_container, only: distribs_container_type
   use raffle__constants, only: real32
   use raffle__geom_rw, only: basis_type
-  use extended_geom, only: extended_basis_type
+  use raffle__geom_extd, only: extended_basis_type
   implicit none
 
   type(basis_type) :: basis
diff --git a/test/test_viability.f90 b/test/test_viability.f90
index 5d9508a5..bf2e4ee4 100644
--- a/test/test_viability.f90
+++ b/test/test_viability.f90
@@ -4,7 +4,7 @@ program test_place_methods
   use raffle__distribs_container, only: distribs_container_type
   use raffle__constants, only: real32
   use raffle__geom_rw, only: basis_type
-  use extended_geom, only: extended_basis_type
+  use raffle__geom_extd, only: extended_basis_type
   implicit none
 
   type(basis_type) :: basis

From b2e7c37c1164b6aea9b42782ccbfa654f970bc73 Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 13:19:49 +0100
Subject: [PATCH 26/38] Fix element_utils reference

---
 CMakeLists.txt      | 2 +-
 test/CMakeLists.txt | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 00576ffb..86654a6a 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -80,7 +80,7 @@ set(LIB_FILES
 	mod_dist_calcs.f90
     mod_geom_utils.f90
     mod_geom_extd.f90
-	mod_elements.f90
+	mod_element_utils.f90
 	mod_evaluator.f90
 	mod_place_methods.f90
     mod_viability.f90
diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt
index 25a30fc4..985eb7e4 100644
--- a/test/CMakeLists.txt
+++ b/test/CMakeLists.txt
@@ -3,7 +3,7 @@ foreach(execid
     misc
     misc_maths
     misc_linalg
-    elements
+    element_utils
     geom_rw
     geom_utils
     geom_extd

From d1bb58953f8ca53c8059a468035709ea76002b7c Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 13:20:07 +0100
Subject: [PATCH 27/38] Replace rw_geom with geom_rw

---
 src/raffle/__init__.py |  8 ++---
 src/raffle/raffle.py   | 82 +++++++++++++++++++++---------------------
 2 files changed, 45 insertions(+), 45 deletions(-)

diff --git a/src/raffle/__init__.py b/src/raffle/__init__.py
index f20424d2..82620a22 100644
--- a/src/raffle/__init__.py
+++ b/src/raffle/__init__.py
@@ -12,7 +12,7 @@
     __version__ = "unknown"
 
 from .raffle import generator as _generator_class
-from .raffle import rw_geom as _rw_geom_class
+from .raffle import geom_rw as _geom_rw_class
 # from .raffle import generator
 
 
@@ -26,8 +26,8 @@
 generator.stoichiometry_array = _generator_class.stoichiometry_array
 
 # Assign the class to the simulated 'geom' module
-geom.basis_array = _rw_geom_class.basis_array
-geom.basis = _rw_geom_class.basis
+geom.basis_array = _geom_rw_class.basis_array
+geom.basis = _geom_rw_class.basis
 
 
 # Add the simulated 'generator' module to the current package
@@ -37,7 +37,7 @@
 
 # Clean up internal imports (remove access to the direct classes)
 del _generator_class
-del _rw_geom_class
+del _geom_rw_class
 del PackageNotFoundError
 del version
 del sys
diff --git a/src/raffle/raffle.py b/src/raffle/raffle.py
index e4062ab5..a835306c 100644
--- a/src/raffle/raffle.py
+++ b/src/raffle/raffle.py
@@ -4,12 +4,12 @@
 import logging
 import numpy
 
-class Rw_Geom(f90wrap.runtime.FortranModule):
+class Geom_Rw(f90wrap.runtime.FortranModule):
     """
-    Module rw_geom
+    Module geom_rw
     
     
-    Defined at ../src/lib/mod_rw_geom.f90 lines \
+    Defined at ../src/lib/mod_geom_rw.f90 lines \
         13-968
     
     """
@@ -19,7 +19,7 @@ class species_type(f90wrap.runtime.FortranDerivedType):
         Type(name=species_type)
         
         
-        Defined at ../src/lib/mod_rw_geom.f90 lines \
+        Defined at ../src/lib/mod_geom_rw.f90 lines \
             26-32
         
         """
@@ -28,7 +28,7 @@ def __init__(self, handle=None):
             self = species_type()
             
             
-            Defined at ../src/lib/mod_rw_geom.f90 lines \
+            Defined at ../src/lib/mod_geom_rw.f90 lines \
                 26-32
             
             
@@ -41,7 +41,7 @@ def __init__(self, handle=None):
             Automatically generated constructor for species_type
             """
             f90wrap.runtime.FortranDerivedType.__init__(self)
-            result = _raffle.f90wrap_rw_geom__species_type_initialise()
+            result = _raffle.f90wrap_geom_rw__species_type_initialise()
             self._handle = result[0] if isinstance(result, tuple) else result
         
         def __del__(self):
@@ -49,7 +49,7 @@ def __del__(self):
             Destructor for class species_type
             
             
-            Defined at ../src/lib/mod_rw_geom.f90 lines \
+            Defined at ../src/lib/mod_geom_rw.f90 lines \
                 26-32
             
             Parameters
@@ -61,7 +61,7 @@ def __del__(self):
             Automatically generated destructor for species_type
             """
             if self._alloc:
-                _raffle.f90wrap_rw_geom__species_type_finalise(this=self._handle)
+                _raffle.f90wrap_geom_rw__species_type_finalise(this=self._handle)
         
         @property
         def atom(self):
@@ -69,7 +69,7 @@ def atom(self):
             Element atom ftype=real(real32) pytype=float
             
             
-            Defined at ../src/lib/mod_rw_geom.f90 line 27
+            Defined at ../src/lib/mod_geom_rw.f90 line 27
             
             """
             array_ndim, array_type, array_shape, array_handle = \
@@ -93,7 +93,7 @@ def mass(self):
             Element mass ftype=real(real32) pytype=float
             
             
-            Defined at ../src/lib/mod_rw_geom.f90 line 28
+            Defined at ../src/lib/mod_geom_rw.f90 line 28
             
             """
             return _raffle.f90wrap_species_type__get__mass(self._handle)
@@ -108,7 +108,7 @@ def charge(self):
             Element charge ftype=real(real32) pytype=float
             
             
-            Defined at ../src/lib/mod_rw_geom.f90 line 29
+            Defined at ../src/lib/mod_geom_rw.f90 line 29
             
             """
             return _raffle.f90wrap_species_type__get__charge(self._handle)
@@ -119,7 +119,7 @@ def radius(self):
             Element radius ftype=real(real32) pytype=float
             
             
-            Defined at ../src/lib/mod_rw_geom.f90 line 29
+            Defined at ../src/lib/mod_geom_rw.f90 line 29
             
             """
             return _raffle.f90wrap_species_type__get__radius(self._handle)
@@ -138,7 +138,7 @@ def name(self):
             Element name ftype=character(len=3) pytype=str
             
             
-            Defined at ../src/lib/mod_rw_geom.f90 line 30
+            Defined at ../src/lib/mod_geom_rw.f90 line 30
             
             """
             return _raffle.f90wrap_species_type__get__name(self._handle)
@@ -153,7 +153,7 @@ def num(self):
             Element num ftype=integer  pytype=int
             
             
-            Defined at ../src/lib/mod_rw_geom.f90 line 31
+            Defined at ../src/lib/mod_geom_rw.f90 line 31
             
             """
             return _raffle.f90wrap_species_type__get__num(self._handle)
@@ -186,7 +186,7 @@ class basis(f90wrap.runtime.FortranDerivedType):
         Type(name=basis)
         
         
-        Defined at ../src/lib/mod_rw_geom.f90 lines \
+        Defined at ../src/lib/mod_geom_rw.f90 lines \
             34-42
         
         """
@@ -195,7 +195,7 @@ def __init__(self, atoms=None, handle=None):
             self = basis()
             
             
-            Defined at ../src/lib/mod_rw_geom.f90 lines \
+            Defined at ../src/lib/mod_geom_rw.f90 lines \
                 34-42
             
             
@@ -208,7 +208,7 @@ def __init__(self, atoms=None, handle=None):
             Automatically generated constructor for basis
             """
             f90wrap.runtime.FortranDerivedType.__init__(self)
-            result = _raffle.f90wrap_rw_geom__basis_type_initialise()
+            result = _raffle.f90wrap_geom_rw__basis_type_initialise()
             self._handle = result[0] if isinstance(result, tuple) else result
 
             if atoms is not None:
@@ -219,7 +219,7 @@ def __del__(self):
             Destructor for class basis
             
             
-            Defined at ../src/lib/mod_rw_geom.f90 lines \
+            Defined at ../src/lib/mod_geom_rw.f90 lines \
                 34-42
             
             Parameters
@@ -231,7 +231,7 @@ def __del__(self):
             Automatically generated destructor for basis
             """
             if self._alloc:
-                _raffle.f90wrap_rw_geom__basis_type_finalise(this=self._handle)
+                _raffle.f90wrap_geom_rw__basis_type_finalise(this=self._handle)
         
         def allocate_species(self, num_species=None, species_symbols=None, species_count=None, \
             positions=None):
@@ -240,7 +240,7 @@ def allocate_species(self, num_species=None, species_symbols=None, species_count
                 species_count, atoms])
             
             
-            Defined at ../src/lib/mod_rw_geom.f90 lines \
+            Defined at ../src/lib/mod_geom_rw.f90 lines \
                 47-74
             
             Parameters
@@ -252,7 +252,7 @@ def allocate_species(self, num_species=None, species_symbols=None, species_count
             atoms : float array
             
             """
-            _raffle.f90wrap_rw_geom__allocate_species__binding__basis_type(this=self._handle, \
+            _raffle.f90wrap_geom_rw__allocate_species__binding__basis_type(this=self._handle, \
                 num_species=num_species, species_symbols=species_symbols, species_count=species_count, \
                 atoms=positions)
         
@@ -265,9 +265,9 @@ def _init_array_spec(self):
             Element spec ftype=type(species_type) pytype=species_type
             
             
-            Defined at ../src/lib/mod_rw_geom.f90 line 35
+            Defined at ../src/lib/mod_geom_rw.f90 line 35
             
-            """, Rw_Geom.species_type)
+            """, Geom_Rw.species_type)
             return self.spec
         
         def toase(self, calculator=None):
@@ -337,7 +337,7 @@ def nspec(self):
             Element nspec ftype=integer  pytype=int
             
             
-            Defined at ../src/lib/mod_rw_geom.f90 line 36
+            Defined at ../src/lib/mod_geom_rw.f90 line 36
             
             """
             return _raffle.f90wrap_basis_type__get__nspec(self._handle)
@@ -352,7 +352,7 @@ def natom(self):
             Element natom ftype=integer  pytype=int
             
             
-            Defined at ../src/lib/mod_rw_geom.f90 line 37
+            Defined at ../src/lib/mod_geom_rw.f90 line 37
             
             """
             return _raffle.f90wrap_basis_type__get__natom(self._handle)
@@ -367,7 +367,7 @@ def energy(self):
             Element energy ftype=real(real32) pytype=float
             
             
-            Defined at ../src/lib/mod_rw_geom.f90 line 38
+            Defined at ../src/lib/mod_geom_rw.f90 line 38
             
             """
             return _raffle.f90wrap_basis_type__get__energy(self._handle)
@@ -382,7 +382,7 @@ def lat(self):
             Element lat ftype=real(real32) pytype=float
             
             
-            Defined at ../src/lib/mod_rw_geom.f90 line 38
+            Defined at ../src/lib/mod_geom_rw.f90 line 38
             
             """
             array_ndim, array_type, array_shape, array_handle = \
@@ -406,7 +406,7 @@ def lcart(self):
             Element lcart ftype=logical pytype=bool
             
             
-            Defined at ../src/lib/mod_rw_geom.f90 line 39
+            Defined at ../src/lib/mod_geom_rw.f90 line 39
             
             """
             return _raffle.f90wrap_basis_type__get__lcart(self._handle)
@@ -421,7 +421,7 @@ def pbc(self):
             Element pbc ftype=logical pytype=bool
             
             
-            Defined at ../src/lib/mod_rw_geom.f90 line 40
+            Defined at ../src/lib/mod_geom_rw.f90 line 40
             
             """
             array_ndim, array_type, array_shape, array_handle = \
@@ -445,7 +445,7 @@ def sysname(self):
             Element sysname ftype=character(len=1024) pytype=str
             
             
-            Defined at ../src/lib/mod_rw_geom.f90 line 41
+            Defined at ../src/lib/mod_geom_rw.f90 line 41
             
             """
             return _raffle.f90wrap_basis_type__get__sysname(self._handle)
@@ -506,7 +506,7 @@ def __init__(self, atoms=None, handle=None):
             """
 
             f90wrap.runtime.FortranDerivedType.__init__(self)
-            result = _raffle.f90wrap_rw_geom__basis_type_xnum_array_initialise()
+            result = _raffle.f90wrap_geom_rw__basis_type_xnum_array_initialise()
             self._handle = result[0] if isinstance(result, tuple) else result
 
 
@@ -538,7 +538,7 @@ def __del__(self):
             Automatically generated destructor for basis_array
             """
             if self._alloc:
-                _raffle.f90wrap_rw_geom__basis_type_xnum_array_finalise(this=self._handle)
+                _raffle.f90wrap_geom_rw__basis_type_xnum_array_finalise(this=self._handle)
         
         def _init_array_items(self):
             self.items = f90wrap.runtime.FortranDerivedTypeArray(self,
@@ -551,7 +551,7 @@ def _init_array_items(self):
             
             Defined at  line 0
             
-            """, Rw_Geom.basis)
+            """, Geom_Rw.basis)
             return self.items
         
         def toase(self):
@@ -585,7 +585,7 @@ def deallocate(self):
     _dt_array_initialisers = []
     
 
-rw_geom = Rw_Geom()
+geom_rw = Geom_Rw()
 
 class Raffle__Distribs_Container(f90wrap.runtime.FortranModule):
     """
@@ -782,10 +782,10 @@ def create(self, basis_list, energy_above_hull_list=None, deallocate_systems=Tru
             """
             from ase import Atoms
             if isinstance(basis_list, Atoms):
-                basis_list = rw_geom.basis_array(basis_list)
+                basis_list = geom_rw.basis_array(basis_list)
             elif isinstance(basis_list, list):
                 if all([isinstance(basis, Atoms) for basis in basis_list]):
-                    basis_list = rw_geom.basis_array(basis_list)
+                    basis_list = geom_rw.basis_array(basis_list)
 
             _raffle.f90wrap_raffle__dc__create__binding__dc_type(this=self._handle, \
                 basis_list=basis_list._handle, \
@@ -811,10 +811,10 @@ def update(self, basis_list, energy_above_hull_list=None, from_host=True, deallo
             """
             from ase import Atoms
             if isinstance(basis_list, Atoms):
-                basis_list = rw_geom.basis_array(basis_list)
+                basis_list = geom_rw.basis_array(basis_list)
             elif isinstance(basis_list, list):
                 if all([isinstance(basis, Atoms) for basis in basis_list]):
-                    basis_list = rw_geom.basis_array(basis_list)
+                    basis_list = geom_rw.basis_array(basis_list)
             
 
             _raffle.f90wrap_raffle__dc__update__binding__dc_type(this=self._handle, \
@@ -1776,7 +1776,7 @@ def set_host(self, host):
             from ase import Atoms
             # check if host is ase.Atoms object
             if isinstance(host, Atoms):
-                host = rw_geom.basis(atoms=host)
+                host = geom_rw.basis(atoms=host)
 
             _raffle.f90wrap_generator__set_host__binding__rgt(this=self._handle, \
                 host=host._handle)
@@ -1922,7 +1922,7 @@ def host(self):
             if tuple(host_handle) in self._objs:
                 host = self._objs[tuple(host_handle)]
             else:
-                host = rw_geom.basis.from_handle(host_handle)
+                host = geom_rw.basis.from_handle(host_handle)
                 self._objs[tuple(host_handle)] = host
             return host
         
@@ -2117,7 +2117,7 @@ def _init_array_structures(self):
             Defined at ../src/lib/mod_generator.f90 line \
                 29
             
-            """, Rw_Geom.basis)
+            """, Geom_Rw.basis)
             return self.structures
 
         def __str__(self):

From d759d8f078446700d0da301b1fd4ac80eb72bcf0 Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 14:31:43 +0100
Subject: [PATCH 28/38] Fix missing line continuation symbols

---
 src/wrapper/f90wrap_mod_generator.f90 | 51 ++++++++++++++++-----------
 1 file changed, 31 insertions(+), 20 deletions(-)

diff --git a/src/wrapper/f90wrap_mod_generator.f90 b/src/wrapper/f90wrap_mod_generator.f90
index 59f38f02..fc895fce 100644
--- a/src/wrapper/f90wrap_mod_generator.f90
+++ b/src/wrapper/f90wrap_mod_generator.f90
@@ -247,7 +247,7 @@ end subroutine f90wrap_generator__stoich_type_xnum_array_finalise
 ! number of generated structures
 !###############################################################################
 subroutine f90wrap_raffle_generator_type__get__num_structures( &
-     this, f90wrap_num_structures
+     this, f90wrap_num_structures &
 )
     use generator, only: raffle_generator_type
     implicit none
@@ -263,7 +263,7 @@ subroutine f90wrap_raffle_generator_type__get__num_structures( &
 end subroutine f90wrap_raffle_generator_type__get__num_structures
 
 subroutine f90wrap_raffle_generator_type__set__num_structures( &
-     this, f90wrap_num_structures
+     this, f90wrap_num_structures &
 )
     use generator, only: raffle_generator_type
     implicit none
@@ -329,7 +329,7 @@ end subroutine f90wrap_raffle_generator_type__set__host
 ! viability grid parameters
 !###############################################################################
 subroutine f90wrap_raffle_generator_type__array__grid( &
-     this, nd, dtype, dshape, dloc
+     this, nd, dtype, dshape, dloc &
 )
     use generator, only: raffle_generator_type
     use, intrinsic :: iso_c_binding, only : c_int
@@ -352,7 +352,7 @@ subroutine f90wrap_raffle_generator_type__array__grid( &
 end subroutine f90wrap_raffle_generator_type__array__grid
 
 subroutine f90wrap_raffle_generator_type__array__grid_offset( &
-     this, nd, dtype, dshape, dloc
+     this, nd, dtype, dshape, dloc &
 )
     use generator, only: raffle_generator_type
     use, intrinsic :: iso_c_binding, only : c_int
@@ -375,7 +375,7 @@ subroutine f90wrap_raffle_generator_type__array__grid_offset( &
 end subroutine f90wrap_raffle_generator_type__array__grid_offset
 
 subroutine f90wrap_raffle_generator_type__get__grid_spacing( &
-     this, f90wrap_grid_spacing
+     this, f90wrap_grid_spacing &
 )
     use generator, only: raffle_generator_type
     implicit none
@@ -391,7 +391,7 @@ subroutine f90wrap_raffle_generator_type__get__grid_spacing( &
 end subroutine f90wrap_raffle_generator_type__get__grid_spacing
 
 subroutine f90wrap_raffle_generator_type__set__grid_spacing( &
-     this, f90wrap_grid_spacing
+     this, f90wrap_grid_spacing &
 )
     use generator, only: raffle_generator_type
     implicit none
@@ -412,7 +412,7 @@ end subroutine f90wrap_raffle_generator_type__set__grid_spacing
 ! distribution function handling
 !###############################################################################
 subroutine f90wrap_raffle_generator_type__get__distributions( &
-     this, f90wrap_distributions
+     this, f90wrap_distributions &
 )
     use generator, only: raffle_generator_type
     use raffle__distribs_container, only: distribs_container_type
@@ -434,7 +434,7 @@ subroutine f90wrap_raffle_generator_type__get__distributions( &
 end subroutine f90wrap_raffle_generator_type__get__distributions
 
 subroutine f90wrap_raffle_generator_type__set__distributions( &
-     this, f90wrap_distributions
+     this, f90wrap_distributions &
 )
     use generator, only: raffle_generator_type
     use raffle__distribs_container, only: distribs_container_type
@@ -461,7 +461,7 @@ end subroutine f90wrap_raffle_generator_type__set__distributions
 ! random walk parameters
 !###############################################################################
 subroutine f90wrap_raffle_generator_type__get__max_attempts( &
-     this, f90wrap_max_attempts
+     this, f90wrap_max_attempts &
 )
     use generator, only: raffle_generator_type
     implicit none
@@ -477,7 +477,7 @@ subroutine f90wrap_raffle_generator_type__get__max_attempts( &
 end subroutine f90wrap_raffle_generator_type__get__max_attempts
 
 subroutine f90wrap_raffle_generator_type__set__max_attempts( &
-     this, f90wrap_max_attempts
+     this, f90wrap_max_attempts &
 )
     use generator, only: raffle_generator_type
     implicit none
@@ -493,7 +493,7 @@ subroutine f90wrap_raffle_generator_type__set__max_attempts( &
 end subroutine f90wrap_raffle_generator_type__set__max_attempts
 
 subroutine f90wrap_raffle_generator_type__get__walk_step_size_coarse( &
-     this, f90wrap_walk_step_size_coarse
+     this, f90wrap_walk_step_size_coarse &
 )
     use generator, only: raffle_generator_type
     implicit none
@@ -509,7 +509,7 @@ subroutine f90wrap_raffle_generator_type__get__walk_step_size_coarse( &
 end subroutine f90wrap_raffle_generator_type__get__walk_step_size_coarse
 
 subroutine f90wrap_raffle_generator_type__set__walk_step_size_coarse( &
-     this, f90wrap_walk_step_size_coarse
+     this, f90wrap_walk_step_size_coarse &
 )
     use generator, only: raffle_generator_type
     implicit none
@@ -525,7 +525,7 @@ subroutine f90wrap_raffle_generator_type__set__walk_step_size_coarse( &
 end subroutine f90wrap_raffle_generator_type__set__walk_step_size_coarse
 
 subroutine f90wrap_raffle_generator_type__get__walk_step_size_fine( &
-     this, f90wrap_walk_step_size_fine
+     this, f90wrap_walk_step_size_fine &
 )
     use generator, only: raffle_generator_type
     implicit none
@@ -541,7 +541,7 @@ subroutine f90wrap_raffle_generator_type__get__walk_step_size_fine( &
 end subroutine f90wrap_raffle_generator_type__get__walk_step_size_fine
 
 subroutine f90wrap_raffle_generator_type__set__walk_step_size_fine( &
-     this, f90wrap_walk_step_size_fine
+     this, f90wrap_walk_step_size_fine &
 )
     use generator, only: raffle_generator_type
     implicit none
@@ -562,7 +562,7 @@ end subroutine f90wrap_raffle_generator_type__set__walk_step_size_fine
 ! placement method ratio
 !###############################################################################
 subroutine f90wrap_raffle_generator_type__array__method_probab( &
-     this, nd, dtype, dshape, dloc
+     this, nd, dtype, dshape, dloc &
 )
     use generator, only: raffle_generator_type
     use, intrinsic :: iso_c_binding, only : c_int
@@ -590,7 +590,8 @@ end subroutine f90wrap_raffle_generator_type__array__method_probab
 ! generated structures handling
 !###############################################################################
 subroutine f90wrap_raffle_generator_type__array_getitem__structures( &
-     f90wrap_this, f90wrap_i, structuresitem)
+     f90wrap_this, f90wrap_i, structuresitem &
+)
     
     use generator, only: raffle_generator_type
     use raffle__geom_rw, only: basis_type
@@ -621,7 +622,9 @@ subroutine f90wrap_raffle_generator_type__array_getitem__structures( &
     end if
 end subroutine f90wrap_raffle_generator_type__array_getitem__structures
 
-subroutine f90wrap_raffle_generator_type__array_setitem__structures(f90wrap_this, f90wrap_i, structuresitem)
+subroutine f90wrap_raffle_generator_type__array_setitem__structures( &
+     f90wrap_this, f90wrap_i, structuresitem &
+)
     
     use generator, only: raffle_generator_type
     use raffle__geom_rw, only: basis_type
@@ -652,7 +655,9 @@ subroutine f90wrap_raffle_generator_type__array_setitem__structures(f90wrap_this
     end if
 end subroutine f90wrap_raffle_generator_type__array_setitem__structures
 
-subroutine f90wrap_raffle_generator_type__array_len__structures(f90wrap_this, f90wrap_n)
+subroutine f90wrap_raffle_generator_type__array_len__structures( &
+     f90wrap_this, f90wrap_n &
+)
     
     use generator, only: raffle_generator_type
     use raffle__geom_rw, only: basis_type
@@ -729,7 +734,9 @@ subroutine f90wrap_generator__set_host__binding__rgt(this, host)
     call this_ptr%p%set_host(host=host_ptr%p)
 end subroutine f90wrap_generator__set_host__binding__rgt
 
-subroutine f90wrap_generator__set_grid__binding__raffle_generator_type(this, grid, grid_spacing, grid_offset)
+subroutine f90wrap_generator__set_grid__binding__raffle_generator_type( &
+     this, grid, grid_spacing, grid_offset &
+)
     use generator, only: raffle_generator_type
     implicit none
     
@@ -742,7 +749,11 @@ subroutine f90wrap_generator__set_grid__binding__raffle_generator_type(this, gri
     real(4), intent(in), optional :: grid_spacing
     real(4), dimension(3), intent(in), optional :: grid_offset
     this_ptr = transfer(this, this_ptr)
-    call this_ptr%p%set_grid(grid=grid, grid_spacing=grid_spacing, grid_offset=grid_offset)
+    call this_ptr%p%set_grid( &
+         grid = grid, &
+         grid_spacing = grid_spacing, &
+         grid_offset = grid_offset &
+    )
 end subroutine f90wrap_generator__set_grid__binding__raffle_generator_type
 
 subroutine f90wrap_generator__reset_grid__binding__raffle_generator_type(this)

From 7a04c03a7b53cdb0528e9f291e7318e4fa732a3c Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 16:00:17 +0100
Subject: [PATCH 29/38] Standardise module names

---
 CMakeLists.txt                             |  2 +-
 app/inputs.f90                             | 13 +++-
 app/main.f90                               |  2 +-
 src/fortran/lib/mod_constants.f90          |  1 -
 src/fortran/lib/mod_distribs.f90           |  2 +-
 src/fortran/lib/mod_distribs_container.f90 |  2 +-
 src/fortran/lib/mod_distribs_host.f90      |  2 +-
 src/fortran/lib/mod_error_handling.f90     | 39 ----------
 src/fortran/lib/mod_evaluator.f90          |  9 +--
 src/fortran/lib/mod_generator.f90          |  7 +-
 src/fortran/lib/mod_io_utils.F90           | 66 +++++++++++++++++
 src/fortran/lib/mod_misc.f90               |  2 +-
 src/fortran/lib/mod_misc_maths.f90         |  2 +-
 src/fortran/lib/mod_place_methods.f90      |  2 +-
 src/fortran/lib/mod_viability.f90          |  2 +-
 src/fortran/raffle.f90                     |  3 +-
 src/wrapper/f90wrap_mod_generator.f90      | 82 +++++++++++-----------
 test/test_distribs_container.f90           |  2 +-
 test/test_evaluator_BTO.f90                |  6 +-
 test/test_evaluator_C.f90                  |  6 +-
 test/test_generator.f90                    |  4 +-
 test/test_geom_extd.f90                    |  2 +-
 test/test_misc.f90                         |  2 +-
 test/test_misc_linalg.f90                  |  2 +-
 test/test_misc_maths.f90                   |  2 +-
 test/test_place_methods.f90                |  2 +-
 test/test_viability.f90                    |  2 +-
 27 files changed, 149 insertions(+), 119 deletions(-)
 delete mode 100644 src/fortran/lib/mod_error_handling.f90
 create mode 100644 src/fortran/lib/mod_io_utils.F90

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 86654a6a..4c4d6fd5 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -72,7 +72,7 @@ set(FORTRAN_SRC_DIR ${SRC_DIR}/fortran)
 set(LIB_DIR ${FORTRAN_SRC_DIR}/lib)
 
 set(LIB_FILES
-    mod_error_handling.f90
+    mod_io_utils.F90
     mod_constants.f90
     mod_misc.f90
 	mod_misc_maths.f90
diff --git a/app/inputs.f90 b/app/inputs.f90
index 78d30151..8071ad3e 100644
--- a/app/inputs.f90
+++ b/app/inputs.f90
@@ -1,8 +1,9 @@
 module inputs
   !! Module for reading input files and setting global variables.
   use raffle__misc, only: file_check,flagmaker, icount, to_lower
-  use generator, only: stoichiometry_type
-  use raffle__constants, only: real32, verbose, pi
+  use raffle__generator, only: stoichiometry_type
+  use raffle__constants, only: real32, pi
+  use raffle__io_utils
   implicit none
   
 
@@ -21,10 +22,12 @@ module inputs
   public :: bond_pairs, pair_radii
 
   public :: set_global_vars
+  public :: verbose
 
 
   logical :: lseed
 
+  integer :: verbose
   integer :: seed !random seed
   integer :: num_structures ! number of structures to generate
   integer :: task ! task setting (defines the RAFFLE task)
@@ -81,7 +84,7 @@ subroutine set_global_vars()
     !---------------------------------------------------------------------------
     ! Reads flags and assigns to variables
     !---------------------------------------------------------------------------
-    flagloop: do i=0,command_argument_count()-1
+    flagloop: do i=0,command_argument_count()
        empty=.false.
        if (skip) then
           skip=.false.
@@ -119,6 +122,10 @@ subroutine set_global_vars()
        !------------------------------------------------------------------------
        elseif(index(buffer,'-v').eq.1)then
           flag="-v"
+          call print_build_info()
+          stop 0
+       elseif(index(buffer,'--verbose').eq.1)then
+          flag="--verbose"
           call flagmaker(buffer,flag,i,skip,empty)
           if(.not.empty) read(buffer,*) verbose
        elseif(index(buffer,'-h').eq.1)then
diff --git a/app/main.f90 b/app/main.f90
index 0c7f0142..6253c41d 100644
--- a/app/main.f90
+++ b/app/main.f90
@@ -1,7 +1,7 @@
 program raffle_program
   !! Main program for the interface-based random structure search
   use raffle__constants, only: real32
-  use raffle__error_handling, only: stop_program
+  use raffle__io_utils, only: stop_program
   use raffle__misc, only: touch
   use inputs
   use read_structures, only: get_evolved_gvectors_from_data
diff --git a/src/fortran/lib/mod_constants.f90 b/src/fortran/lib/mod_constants.f90
index bacb4a35..78ca0a32 100644
--- a/src/fortran/lib/mod_constants.f90
+++ b/src/fortran/lib/mod_constants.f90
@@ -10,5 +10,4 @@ module raffle__constants
   real(real32), parameter, public :: c_vasp = 0.262465831_real32
   real(real32), parameter, public :: INF = huge(0._real32)
   complex(real32), parameter, public :: imag=(0._real32, 1._real32)
-  integer, public :: verbose = 0
 end module raffle__constants
diff --git a/src/fortran/lib/mod_distribs.f90 b/src/fortran/lib/mod_distribs.f90
index 5fb2cfd0..bd6c083c 100644
--- a/src/fortran/lib/mod_distribs.f90
+++ b/src/fortran/lib/mod_distribs.f90
@@ -6,7 +6,7 @@ module raffle__distribs
   !! The distribution functions are used as fingerprints for atomic structures
   !! to identify similarities and differences between structures.
   use raffle__constants, only: real32, pi
-  use raffle__error_handling, only: stop_program
+  use raffle__io_utils, only: stop_program
   use raffle__misc, only: strip_null, sort_str
   use raffle__misc_maths, only: triangular_number
   use raffle__misc_linalg, only: get_angle, get_improper_dihedral_angle, modu
diff --git a/src/fortran/lib/mod_distribs_container.f90 b/src/fortran/lib/mod_distribs_container.f90
index 5c3ef797..db9d690a 100644
--- a/src/fortran/lib/mod_distribs_container.f90
+++ b/src/fortran/lib/mod_distribs_container.f90
@@ -10,7 +10,7 @@ module raffle__distribs_container
   !! The generalised distribution functions are used to evaluate the viability
   !! of a new structure.
   use raffle__constants, only: real32, pi
-  use raffle__error_handling, only: stop_program
+  use raffle__io_utils, only: stop_program
   use raffle__misc, only: set, icount, strip_null, sort_str
   use raffle__misc_maths, only: triangular_number, set_difference
   use raffle__geom_rw, only: basis_type, get_element_properties
diff --git a/src/fortran/lib/mod_distribs_host.f90 b/src/fortran/lib/mod_distribs_host.f90
index 5de30cbb..19f16d02 100644
--- a/src/fortran/lib/mod_distribs_host.f90
+++ b/src/fortran/lib/mod_distribs_host.f90
@@ -6,7 +6,7 @@ module raffle__distribs_host
   !! interface energy of the host and to set the mapping of host elements to
   !! the element database.
   use raffle__constants, only: real32
-  use raffle__error_handling, only: stop_program
+  use raffle__io_utils, only: stop_program
   use raffle__geom_rw, only: basis_type
   use raffle__element_utils, only: element_type
   use raffle__distribs, only: distribs_type
diff --git a/src/fortran/lib/mod_error_handling.f90 b/src/fortran/lib/mod_error_handling.f90
deleted file mode 100644
index 7af24c3a..00000000
--- a/src/fortran/lib/mod_error_handling.f90
+++ /dev/null
@@ -1,39 +0,0 @@
-module raffle__error_handling
-  !! Module for handling errors in the program.
-  !!
-  !! This module provides the expected procedure for stopping a program.
-  !! If in testing mode, the stop can be suppressed.
-  implicit none
-  logical :: test_error_handling = .false.
-  
-  private
-
-  public :: test_error_handling
-  public :: stop_program
-
-
-contains
-
-!###############################################################################
-  module subroutine stop_program(message, exit_code)
-    !! Stop the program and print an error message.
-    implicit none
-    character(len=*), intent(in) :: message
-    integer, intent(in), optional :: exit_code
-
-    integer :: exit_code_
-
-    if(present(exit_code)) then
-       exit_code_ = exit_code
-    else
-       exit_code_ = 1
-    end if
-
-    write(0,*) 'ERROR: ', trim(message)
-    if(.not.test_error_handling)then
-       stop exit_code_
-    end if
-  end subroutine stop_program
-!###############################################################################
-
-end module raffle__error_handling
\ No newline at end of file
diff --git a/src/fortran/lib/mod_evaluator.f90 b/src/fortran/lib/mod_evaluator.f90
index a25bbca3..8199ee54 100644
--- a/src/fortran/lib/mod_evaluator.f90
+++ b/src/fortran/lib/mod_evaluator.f90
@@ -1,4 +1,4 @@
-module evaluator
+module raffle__evaluator
   !! Module to build viability map of a structure
   !!
   !! This module handles the viability map for a structure, which is a map of
@@ -6,11 +6,8 @@ module evaluator
   !! that point for a new atom. The map is built by checking the bond lengths,
   !! bond angles and dihedral angles between the test point and all atoms.
   use raffle__constants, only: real32
-  use raffle__misc_linalg, only: modu, get_distance, get_angle, get_dihedral_angle, &
-       get_improper_dihedral_angle
-  use raffle__geom_rw, only: basis_type
+  use raffle__misc_linalg, only: modu, get_angle, get_improper_dihedral_angle
   use raffle__geom_extd, only: extended_basis_type
-  use raffle__dist_calcs, only: get_min_dist_between_point_and_atom
   use raffle__distribs_container, only: distribs_container_type
   implicit none
 
@@ -459,4 +456,4 @@ function evaluate_4body_contributions( distribs_container, &
   end function evaluate_4body_contributions
 !###############################################################################
 
-end module evaluator
\ No newline at end of file
+end module raffle__evaluator
\ No newline at end of file
diff --git a/src/fortran/lib/mod_generator.f90 b/src/fortran/lib/mod_generator.f90
index f60933bf..9537a043 100644
--- a/src/fortran/lib/mod_generator.f90
+++ b/src/fortran/lib/mod_generator.f90
@@ -1,11 +1,11 @@
-module generator
+module raffle__generator
   !! Module for generating random structures from host structures.
   !!
   !! This module contains the raffle generator type, which is used to generate
   !! random structures from a host structure. The raffle generator uses
   !! distribution functions to determine the placement of atoms in the
   !! provided host structure.
-  use raffle__error_handling, only: stop_program
+  use raffle__io_utils, only: stop_program
   use raffle__constants, only: real32
   use raffle__misc_linalg, only: modu
   use raffle__misc, only: strip_null, set
@@ -13,7 +13,6 @@ module generator
   use raffle__geom_extd, only: extended_basis_type
   use raffle__distribs_container, only: distribs_container_type
 
-  use raffle__constants, only: verbose_global => verbose
   use raffle__misc, only: shuffle
   use raffle__geom_utils, only: basis_merge
   use raffle__place_methods, only: &
@@ -747,4 +746,4 @@ subroutine allocate_structures(this, num_structures)
   end subroutine allocate_structures
 !###############################################################################
 
-end module generator
\ No newline at end of file
+end module raffle__generator
\ No newline at end of file
diff --git a/src/fortran/lib/mod_io_utils.F90 b/src/fortran/lib/mod_io_utils.F90
new file mode 100644
index 00000000..9b23acf5
--- /dev/null
+++ b/src/fortran/lib/mod_io_utils.F90
@@ -0,0 +1,66 @@
+module raffle__io_utils
+  !! Module for handling errors and io calls in the program.
+  !!
+  !! This module provides the expected procedure for stopping a program.
+  !! If in testing mode, the stop can be suppressed.
+  implicit none
+  logical :: test_error_handling = .false.
+
+  character(len=*), parameter :: raffle__version__ = "0.4.0"
+  
+  private
+
+  public :: raffle__version__
+  public :: test_error_handling
+  public :: stop_program
+  public :: print_version, print_build_info
+
+
+contains
+
+!###############################################################################
+  subroutine stop_program(message, exit_code)
+    !! Stop the program and print an error message.
+    implicit none
+    character(len=*), intent(in) :: message
+    integer, intent(in), optional :: exit_code
+
+    integer :: exit_code_
+
+    if(present(exit_code)) then
+       exit_code_ = exit_code
+    else
+       exit_code_ = 1
+    end if
+
+    write(0,*) 'ERROR: ', trim(message)
+    if(.not.test_error_handling)then
+       stop exit_code_
+    end if
+  end subroutine stop_program
+!###############################################################################
+
+
+!###############################################################################
+  subroutine print_version()
+    !! Print the version number of the program.
+    implicit none
+
+    write(*,'("version: ",A)') raffle__version__
+  end subroutine print_version
+!###############################################################################
+
+  
+!###############################################################################
+  subroutine print_build_info()
+    !! Print the build information of the program.
+    implicit none
+
+    write(*,'("RAFFLE: pseudoRandom Approach For Finding Local Energy minima")')
+    write(*,'(" version: ",A)') raffle__version__
+    write(*,'(" (build ",A,1X,A,")")') __DATE__, __TIME__
+
+  end subroutine print_build_info
+!###############################################################################
+
+end module raffle__io_utils
\ No newline at end of file
diff --git a/src/fortran/lib/mod_misc.f90 b/src/fortran/lib/mod_misc.f90
index 3b9d7d10..00d75cde 100644
--- a/src/fortran/lib/mod_misc.f90
+++ b/src/fortran/lib/mod_misc.f90
@@ -1,7 +1,7 @@
 module raffle__misc
   !! Module contains various miscellaneous functions and subroutines.
   use raffle__constants, only: real32
-  use raffle__error_handling, only: stop_program
+  use raffle__io_utils, only: stop_program
   implicit none
 
 
diff --git a/src/fortran/lib/mod_misc_maths.f90 b/src/fortran/lib/mod_misc_maths.f90
index 898fa748..594ea2fe 100644
--- a/src/fortran/lib/mod_misc_maths.f90
+++ b/src/fortran/lib/mod_misc_maths.f90
@@ -1,6 +1,6 @@
 module raffle__misc_maths
   !! Module for miscellaneous mathematical functions.
-  use raffle__error_handling, only: stop_program
+  use raffle__io_utils, only: stop_program
   use raffle__constants, only: real32
   implicit none
 
diff --git a/src/fortran/lib/mod_place_methods.f90 b/src/fortran/lib/mod_place_methods.f90
index 32145763..47431bcf 100644
--- a/src/fortran/lib/mod_place_methods.f90
+++ b/src/fortran/lib/mod_place_methods.f90
@@ -15,7 +15,7 @@ module raffle__place_methods
   use raffle__dist_calcs, only: &
        get_min_dist, &
        get_min_dist_between_point_and_species
-  use evaluator, only: evaluate_point
+  use raffle__evaluator, only: evaluate_point
   use raffle__distribs_container, only: distribs_container_type
   implicit none
 
diff --git a/src/fortran/lib/mod_viability.f90 b/src/fortran/lib/mod_viability.f90
index 87745c30..1ca9858c 100644
--- a/src/fortran/lib/mod_viability.f90
+++ b/src/fortran/lib/mod_viability.f90
@@ -7,7 +7,7 @@ module raffle__viability
   use raffle__misc_linalg, only: modu
   use raffle__geom_extd, only: extended_basis_type
   use raffle__dist_calcs, only: get_min_dist_between_point_and_atom
-  use evaluator, only: evaluate_point
+  use raffle__evaluator, only: evaluate_point
   use raffle__distribs_container, only: distribs_container_type
   implicit none
 
diff --git a/src/fortran/raffle.f90 b/src/fortran/raffle.f90
index 845b988c..d0c6f8a6 100644
--- a/src/fortran/raffle.f90
+++ b/src/fortran/raffle.f90
@@ -1,6 +1,7 @@
 module raffle
   use raffle__constants, only: real32
-  use generator, only: raffle_generator_type
+  use raffle__io_utils, only: raffle__version__
+  use raffle__generator, only: raffle_generator_type
   use raffle__distribs_container, only: distribs_container_type
   implicit none
 
diff --git a/src/wrapper/f90wrap_mod_generator.f90 b/src/wrapper/f90wrap_mod_generator.f90
index fc895fce..67480ce9 100644
--- a/src/wrapper/f90wrap_mod_generator.f90
+++ b/src/wrapper/f90wrap_mod_generator.f90
@@ -4,7 +4,7 @@
 ! stoichiometry derived type
 !###############################################################################
 subroutine f90wrap_stoichiometry_type__get__element(this, f90wrap_element)
-    use generator, only: stoichiometry_type
+    use raffle__generator, only: stoichiometry_type
     implicit none
     type stoichiometry_type_ptr_type
         type(stoichiometry_type), pointer :: p => NULL()
@@ -18,7 +18,7 @@ subroutine f90wrap_stoichiometry_type__get__element(this, f90wrap_element)
 end subroutine f90wrap_stoichiometry_type__get__element
 
 subroutine f90wrap_stoichiometry_type__set__element(this, f90wrap_element)
-    use generator, only: stoichiometry_type
+    use raffle__generator, only: stoichiometry_type
     implicit none
     type stoichiometry_type_ptr_type
         type(stoichiometry_type), pointer :: p => NULL()
@@ -32,7 +32,7 @@ subroutine f90wrap_stoichiometry_type__set__element(this, f90wrap_element)
 end subroutine f90wrap_stoichiometry_type__set__element
 
 subroutine f90wrap_stoichiometry_type__get__num(this, f90wrap_num)
-    use generator, only: stoichiometry_type
+    use raffle__generator, only: stoichiometry_type
     implicit none
     type stoichiometry_type_ptr_type
         type(stoichiometry_type), pointer :: p => NULL()
@@ -46,7 +46,7 @@ subroutine f90wrap_stoichiometry_type__get__num(this, f90wrap_num)
 end subroutine f90wrap_stoichiometry_type__get__num
 
 subroutine f90wrap_stoichiometry_type__set__num(this, f90wrap_num)
-    use generator, only: stoichiometry_type
+    use raffle__generator, only: stoichiometry_type
     implicit none
     type stoichiometry_type_ptr_type
         type(stoichiometry_type), pointer :: p => NULL()
@@ -60,7 +60,7 @@ subroutine f90wrap_stoichiometry_type__set__num(this, f90wrap_num)
 end subroutine f90wrap_stoichiometry_type__set__num
 
 subroutine f90wrap_stoichiometry_type_initialise(this)
-    use generator, only: stoichiometry_type
+    use raffle__generator, only: stoichiometry_type
     implicit none
     
     type stoichiometry_type_ptr_type
@@ -73,7 +73,7 @@ subroutine f90wrap_stoichiometry_type_initialise(this)
 end subroutine f90wrap_stoichiometry_type_initialise
 
 subroutine f90wrap_stoichiometry_type_finalise(this)
-    use generator, only: stoichiometry_type
+    use raffle__generator, only: stoichiometry_type
     implicit none
     
     type stoichiometry_type_ptr_type
@@ -88,7 +88,7 @@ end subroutine f90wrap_stoichiometry_type_finalise
 
 subroutine f90wrap_stoich_type_xnum_array__array_getitem__items( &
        this, f90wrap_i, itemsitem)
-    use generator, only: stoichiometry_type
+    use raffle__generator, only: stoichiometry_type
     implicit none
 
     type stoichiometry_type_xnum_array
@@ -117,7 +117,7 @@ subroutine f90wrap_stoich_type_xnum_array__array_getitem__items( &
 end subroutine f90wrap_stoich_type_xnum_array__array_getitem__items
 
 subroutine f90wrap_stoich_type_xnum_array__array_setitem__items(this, f90wrap_i, itemsitem)
-    use generator, only: stoichiometry_type
+    use raffle__generator, only: stoichiometry_type
     implicit none
 
     type stoichiometry_type_xnum_array
@@ -146,7 +146,7 @@ subroutine f90wrap_stoich_type_xnum_array__array_setitem__items(this, f90wrap_i,
 end subroutine f90wrap_stoich_type_xnum_array__array_setitem__items
 
 subroutine f90wrap_stoich_type_xnum_array__array_len__items(this, f90wrap_n)
-    use generator, only: stoichiometry_type
+    use raffle__generator, only: stoichiometry_type
     implicit none
 
     type stoichiometry_type_xnum_array
@@ -164,7 +164,7 @@ subroutine f90wrap_stoich_type_xnum_array__array_len__items(this, f90wrap_n)
 end subroutine f90wrap_stoich_type_xnum_array__array_len__items
 
 subroutine f90wrap_stoich_type_xnum_array__array_alloc__items(this, num)
-    use generator, only: stoichiometry_type
+    use raffle__generator, only: stoichiometry_type
     implicit none
 
     type stoichiometry_type_xnum_array
@@ -184,7 +184,7 @@ subroutine f90wrap_stoich_type_xnum_array__array_alloc__items(this, num)
 end subroutine f90wrap_stoich_type_xnum_array__array_alloc__items
 
 subroutine f90wrap_stoich_type_xnum_array__array_dealloc__items(this)
-    use generator, only: stoichiometry_type
+    use raffle__generator, only: stoichiometry_type
     implicit none
 
     type stoichiometry_type_xnum_array
@@ -208,7 +208,7 @@ end subroutine f90wrap_stoich_type_xnum_array__array_dealloc__items
 ! generator contained stoichiometry
 !###############################################################################
 subroutine f90wrap_generator__stoich_type_xnum_array_initialise(this)
-    use generator, only: stoichiometry_type
+    use raffle__generator, only: stoichiometry_type
     implicit none
 
     type stoichiometry_type_xnum_array
@@ -225,7 +225,7 @@ subroutine f90wrap_generator__stoich_type_xnum_array_initialise(this)
 end subroutine f90wrap_generator__stoich_type_xnum_array_initialise
 
 subroutine f90wrap_generator__stoich_type_xnum_array_finalise(this)
-    use generator, only: stoichiometry_type
+    use raffle__generator, only: stoichiometry_type
     implicit none
 
     type stoichiometry_type_xnum_array
@@ -249,7 +249,7 @@ end subroutine f90wrap_generator__stoich_type_xnum_array_finalise
 subroutine f90wrap_raffle_generator_type__get__num_structures( &
      this, f90wrap_num_structures &
 )
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     implicit none
     type raffle_generator_type_ptr_type
         type(raffle_generator_type), pointer :: p => NULL()
@@ -265,7 +265,7 @@ end subroutine f90wrap_raffle_generator_type__get__num_structures
 subroutine f90wrap_raffle_generator_type__set__num_structures( &
      this, f90wrap_num_structures &
 )
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     implicit none
     type raffle_generator_type_ptr_type
         type(raffle_generator_type), pointer :: p => NULL()
@@ -284,7 +284,7 @@ end subroutine f90wrap_raffle_generator_type__set__num_structures
 ! host handling
 !###############################################################################
 subroutine f90wrap_raffle_generator_type__get__host(this, f90wrap_host)
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     use raffle__geom_rw, only: basis_type
     implicit none
     type raffle_generator_type_ptr_type
@@ -304,7 +304,7 @@ subroutine f90wrap_raffle_generator_type__get__host(this, f90wrap_host)
 end subroutine f90wrap_raffle_generator_type__get__host
 
 subroutine f90wrap_raffle_generator_type__set__host(this, f90wrap_host)
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     use raffle__geom_rw, only: basis_type
     implicit none
     type raffle_generator_type_ptr_type
@@ -331,7 +331,7 @@ end subroutine f90wrap_raffle_generator_type__set__host
 subroutine f90wrap_raffle_generator_type__array__grid( &
      this, nd, dtype, dshape, dloc &
 )
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     use, intrinsic :: iso_c_binding, only : c_int
     implicit none
     type raffle_generator_type_ptr_type
@@ -354,7 +354,7 @@ end subroutine f90wrap_raffle_generator_type__array__grid
 subroutine f90wrap_raffle_generator_type__array__grid_offset( &
      this, nd, dtype, dshape, dloc &
 )
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     use, intrinsic :: iso_c_binding, only : c_int
     implicit none
     type raffle_generator_type_ptr_type
@@ -377,7 +377,7 @@ end subroutine f90wrap_raffle_generator_type__array__grid_offset
 subroutine f90wrap_raffle_generator_type__get__grid_spacing( &
      this, f90wrap_grid_spacing &
 )
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     implicit none
     type raffle_generator_type_ptr_type
         type(raffle_generator_type), pointer :: p => NULL()
@@ -393,7 +393,7 @@ end subroutine f90wrap_raffle_generator_type__get__grid_spacing
 subroutine f90wrap_raffle_generator_type__set__grid_spacing( &
      this, f90wrap_grid_spacing &
 )
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     implicit none
     type raffle_generator_type_ptr_type
         type(raffle_generator_type), pointer :: p => NULL()
@@ -414,7 +414,7 @@ end subroutine f90wrap_raffle_generator_type__set__grid_spacing
 subroutine f90wrap_raffle_generator_type__get__distributions( &
      this, f90wrap_distributions &
 )
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     use raffle__distribs_container, only: distribs_container_type
     implicit none
     type raffle_generator_type_ptr_type
@@ -436,7 +436,7 @@ end subroutine f90wrap_raffle_generator_type__get__distributions
 subroutine f90wrap_raffle_generator_type__set__distributions( &
      this, f90wrap_distributions &
 )
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     use raffle__distribs_container, only: distribs_container_type
     implicit none
     type raffle_generator_type_ptr_type
@@ -463,7 +463,7 @@ end subroutine f90wrap_raffle_generator_type__set__distributions
 subroutine f90wrap_raffle_generator_type__get__max_attempts( &
      this, f90wrap_max_attempts &
 )
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     implicit none
     type raffle_generator_type_ptr_type
         type(raffle_generator_type), pointer :: p => NULL()
@@ -479,7 +479,7 @@ end subroutine f90wrap_raffle_generator_type__get__max_attempts
 subroutine f90wrap_raffle_generator_type__set__max_attempts( &
      this, f90wrap_max_attempts &
 )
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     implicit none
     type raffle_generator_type_ptr_type
         type(raffle_generator_type), pointer :: p => NULL()
@@ -495,7 +495,7 @@ end subroutine f90wrap_raffle_generator_type__set__max_attempts
 subroutine f90wrap_raffle_generator_type__get__walk_step_size_coarse( &
      this, f90wrap_walk_step_size_coarse &
 )
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     implicit none
     type raffle_generator_type_ptr_type
         type(raffle_generator_type), pointer :: p => NULL()
@@ -511,7 +511,7 @@ end subroutine f90wrap_raffle_generator_type__get__walk_step_size_coarse
 subroutine f90wrap_raffle_generator_type__set__walk_step_size_coarse( &
      this, f90wrap_walk_step_size_coarse &
 )
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     implicit none
     type raffle_generator_type_ptr_type
         type(raffle_generator_type), pointer :: p => NULL()
@@ -527,7 +527,7 @@ end subroutine f90wrap_raffle_generator_type__set__walk_step_size_coarse
 subroutine f90wrap_raffle_generator_type__get__walk_step_size_fine( &
      this, f90wrap_walk_step_size_fine &
 )
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     implicit none
     type raffle_generator_type_ptr_type
         type(raffle_generator_type), pointer :: p => NULL()
@@ -543,7 +543,7 @@ end subroutine f90wrap_raffle_generator_type__get__walk_step_size_fine
 subroutine f90wrap_raffle_generator_type__set__walk_step_size_fine( &
      this, f90wrap_walk_step_size_fine &
 )
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     implicit none
     type raffle_generator_type_ptr_type
         type(raffle_generator_type), pointer :: p => NULL()
@@ -564,7 +564,7 @@ end subroutine f90wrap_raffle_generator_type__set__walk_step_size_fine
 subroutine f90wrap_raffle_generator_type__array__method_probab( &
      this, nd, dtype, dshape, dloc &
 )
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     use, intrinsic :: iso_c_binding, only : c_int
     implicit none
     type raffle_generator_type_ptr_type
@@ -593,7 +593,7 @@ subroutine f90wrap_raffle_generator_type__array_getitem__structures( &
      f90wrap_this, f90wrap_i, structuresitem &
 )
     
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     use raffle__geom_rw, only: basis_type
     implicit none
     
@@ -626,7 +626,7 @@ subroutine f90wrap_raffle_generator_type__array_setitem__structures( &
      f90wrap_this, f90wrap_i, structuresitem &
 )
     
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     use raffle__geom_rw, only: basis_type
     implicit none
     
@@ -659,7 +659,7 @@ subroutine f90wrap_raffle_generator_type__array_len__structures( &
      f90wrap_this, f90wrap_n &
 )
     
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     use raffle__geom_rw, only: basis_type
     implicit none
     
@@ -684,7 +684,7 @@ end subroutine f90wrap_raffle_generator_type__array_len__structures
 ! generator derived type initialisation and finalisation
 !###############################################################################
 subroutine f90wrap_generator__raffle_generator_type_initialise(this)
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     implicit none
     
     type raffle_generator_type_ptr_type
@@ -697,7 +697,7 @@ subroutine f90wrap_generator__raffle_generator_type_initialise(this)
 end subroutine f90wrap_generator__raffle_generator_type_initialise
 
 subroutine f90wrap_generator__raffle_generator_type_finalise(this)
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     implicit none
     
     type raffle_generator_type_ptr_type
@@ -716,7 +716,7 @@ end subroutine f90wrap_generator__raffle_generator_type_finalise
 !###############################################################################
 subroutine f90wrap_generator__set_host__binding__rgt(this, host)
     use raffle__geom_rw, only: basis_type
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     implicit none
     
     type raffle_generator_type_ptr_type
@@ -737,7 +737,7 @@ end subroutine f90wrap_generator__set_host__binding__rgt
 subroutine f90wrap_generator__set_grid__binding__raffle_generator_type( &
      this, grid, grid_spacing, grid_offset &
 )
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     implicit none
     
     type raffle_generator_type_ptr_type
@@ -757,7 +757,7 @@ subroutine f90wrap_generator__set_grid__binding__raffle_generator_type( &
 end subroutine f90wrap_generator__set_grid__binding__raffle_generator_type
 
 subroutine f90wrap_generator__reset_grid__binding__raffle_generator_type(this)
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     implicit none
     
     type raffle_generator_type_ptr_type
@@ -772,7 +772,7 @@ end subroutine f90wrap_generator__reset_grid__binding__raffle_generator_type
 subroutine f90wrap_generator__generate__binding__rgt( &
        this, num_structures, stoichiometry, &
     method_probab, seed, verbose)
-    use generator, only: raffle_generator_type, stoichiometry_type
+    use raffle__generator, only: raffle_generator_type, stoichiometry_type
     implicit none
     
     type raffle_generator_type_ptr_type
@@ -809,7 +809,7 @@ end subroutine f90wrap_generator__generate__binding__rgt
 
 subroutine f90wrap_generator__evaluate__binding__rgt(this, ret_viability, basis)
     use raffle__geom_rw, only: basis_type
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     implicit none
     
     type raffle_generator_type_ptr_type
@@ -830,7 +830,7 @@ end subroutine f90wrap_generator__evaluate__binding__rgt
 
 subroutine f90wrap_generator__get_structures__binding__rgt(this, ret_structures)
     use raffle__geom_rw, only: basis_type
-    use generator, only: raffle_generator_type
+    use raffle__generator, only: raffle_generator_type
     implicit none
 
     type raffle_generator_type_ptr_type
diff --git a/test/test_distribs_container.f90 b/test/test_distribs_container.f90
index 99622624..2d51a324 100644
--- a/test/test_distribs_container.f90
+++ b/test/test_distribs_container.f90
@@ -1,5 +1,5 @@
 program test_distribs_container
-  use raffle__error_handling, only: test_error_handling
+  use raffle__io_utils, only: test_error_handling
   use raffle__distribs_container, only: &
        distribs_container_type
   use raffle__constants, only: real32, pi
diff --git a/test/test_evaluator_BTO.f90 b/test/test_evaluator_BTO.f90
index 42f4f37e..c9731e0a 100644
--- a/test/test_evaluator_BTO.f90
+++ b/test/test_evaluator_BTO.f90
@@ -1,11 +1,11 @@
 program test_evaluator_BTO
-  use raffle__error_handling
+  use raffle__io_utils
   use raffle__constants, only: real32, pi
   use raffle__misc_linalg, only: modu
   use raffle__geom_rw, only: basis_type, geom_write
   use raffle__geom_extd, only: extended_basis_type
-  use evaluator, only: evaluate_point
-  use generator, only: raffle_generator_type
+  use raffle__evaluator, only: evaluate_point
+  use raffle__generator, only: raffle_generator_type
   use raffle__viability, only: get_gridpoints_and_viability
   implicit none
 
diff --git a/test/test_evaluator_C.f90 b/test/test_evaluator_C.f90
index 1a4ac0b8..b5def734 100644
--- a/test/test_evaluator_C.f90
+++ b/test/test_evaluator_C.f90
@@ -1,11 +1,11 @@
 program test_evaluator
-  use raffle__error_handling
+  use raffle__io_utils
   use raffle__constants, only: real32, pi
   use raffle__misc_linalg, only: modu
   use raffle__geom_rw, only: basis_type, geom_write
   use raffle__geom_extd, only: extended_basis_type
-  use evaluator, only: evaluate_point
-  use generator, only: raffle_generator_type
+  use raffle__evaluator, only: evaluate_point
+  use raffle__generator, only: raffle_generator_type
   use raffle__viability, only: get_gridpoints_and_viability
   implicit none
 
diff --git a/test/test_generator.f90 b/test/test_generator.f90
index b5564417..515cc1af 100644
--- a/test/test_generator.f90
+++ b/test/test_generator.f90
@@ -1,8 +1,8 @@
 program test_generator
-  use raffle__error_handling
+  use raffle__io_utils
   use raffle__constants, only: real32
   use raffle__geom_rw, only: basis_type
-  use generator, only: raffle_generator_type, stoichiometry_type
+  use raffle__generator, only: raffle_generator_type, stoichiometry_type
   implicit none
 
   integer :: i
diff --git a/test/test_geom_extd.f90 b/test/test_geom_extd.f90
index b0ef38a5..b9b632ef 100644
--- a/test/test_geom_extd.f90
+++ b/test/test_geom_extd.f90
@@ -1,6 +1,6 @@
 program test_geom_extd
   !! Test program for the module geom_extd.
-  use raffle__error_handling
+  use raffle__io_utils
   use raffle__constants, only: real32
   use raffle__geom_extd
   implicit none
diff --git a/test/test_misc.f90 b/test/test_misc.f90
index b2edb45a..14eafc1a 100644
--- a/test/test_misc.f90
+++ b/test/test_misc.f90
@@ -1,5 +1,5 @@
 program test_misc
-  use raffle__error_handling
+  use raffle__io_utils
   use raffle__misc
   use raffle__constants, only: real32
   implicit none
diff --git a/test/test_misc_linalg.f90 b/test/test_misc_linalg.f90
index 22c8578b..95ac9e3e 100644
--- a/test/test_misc_linalg.f90
+++ b/test/test_misc_linalg.f90
@@ -1,5 +1,5 @@
 program test_misc_linalg
-  use raffle__error_handling
+  use raffle__io_utils
   use raffle__misc_linalg
   use raffle__constants, only: real32, pi
   implicit none
diff --git a/test/test_misc_maths.f90 b/test/test_misc_maths.f90
index 733a4eb2..ee48a8dc 100644
--- a/test/test_misc_maths.f90
+++ b/test/test_misc_maths.f90
@@ -1,5 +1,5 @@
 program test_misc_maths
-  use raffle__error_handling, only: test_error_handling
+  use raffle__io_utils, only: test_error_handling
   use raffle__misc_maths
   use raffle__constants, only: real32
   implicit none
diff --git a/test/test_place_methods.f90 b/test/test_place_methods.f90
index 92690a89..9218a492 100644
--- a/test/test_place_methods.f90
+++ b/test/test_place_methods.f90
@@ -1,5 +1,5 @@
 program test_place_methods
-  use raffle__error_handling
+  use raffle__io_utils
   use raffle__place_methods
   use raffle__distribs_container, only: distribs_container_type
   use raffle__constants, only: real32
diff --git a/test/test_viability.f90 b/test/test_viability.f90
index bf2e4ee4..cb2b23d3 100644
--- a/test/test_viability.f90
+++ b/test/test_viability.f90
@@ -1,5 +1,5 @@
 program test_place_methods
-  use raffle__error_handling
+  use raffle__io_utils
   use raffle__viability
   use raffle__distribs_container, only: distribs_container_type
   use raffle__constants, only: real32

From bc6c33a1bf8f222230697110536b6b55f13111e8 Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 16:00:25 +0100
Subject: [PATCH 30/38] Update ignore list

---
 .gitignore | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/.gitignore b/.gitignore
index 9336281c..ad497cc4 100644
--- a/.gitignore
+++ b/.gitignore
@@ -29,4 +29,5 @@ fort.*
 *.log
 *.agr
 *.pdf
-*.eps
\ No newline at end of file
+*.eps
+*.pyc
\ No newline at end of file

From 570f64afbb7401a3d82c60675d7d1fa9959a3435 Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 16:00:34 +0100
Subject: [PATCH 31/38] Remove file

---
 param.in | 24 ------------------------
 1 file changed, 24 deletions(-)
 delete mode 100644 param.in

diff --git a/param.in b/param.in
deleted file mode 100644
index 9d0696dd..00000000
--- a/param.in
+++ /dev/null
@@ -1,24 +0,0 @@
-&setup
-  task = 2,
-  filename_host = "POSCAR_host",
-  database_format = "vasprun.xml",
-  database = "database",
-  seed = 1,
-  vps_ratio = 1 0 0,
-  bins = 4 4 10
-/
-
-&structure
-  num_structures=10,
-  stoichiometry="{C:2, Mg:1}",
-/
-
-&volume
-  vdW=100,
-  volvar=10
-/
-
-&distribution
-  cutoff_min = 0.5 0.0 0.0,
-  sigma = 0.1 0.1 0.1
-/
\ No newline at end of file

From a206431bd3d4be19e4a431e22bce924a78dafe43 Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 16:01:10 +0100
Subject: [PATCH 32/38] Add centralised version number handling

---
 fpm.toml                |  2 +-
 pyproject.toml          |  5 ++++-
 setup.py                |  6 +++++-
 tools/version_number.py | 27 +++++++++++++++++++++++++++
 4 files changed, 37 insertions(+), 3 deletions(-)
 create mode 100644 tools/version_number.py

diff --git a/fpm.toml b/fpm.toml
index 12ff6249..d68cc106 100644
--- a/fpm.toml
+++ b/fpm.toml
@@ -1,5 +1,5 @@
 name = "raffle"
-version = "0.3.1"
+version = "0.4.0"
 author = "Ned Thaddeus Taylor"
 maintainer = "n.t.taylor@exeter.ac.uk"
 description = "A Fortran library and executable for structure prediction at material interfaces"
diff --git a/pyproject.toml b/pyproject.toml
index 35e65664..0e9a3870 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,6 +1,6 @@
 [project]
 name = "raffle"
-version = "0.2"
+dynamic = ["version"]
 dependencies = [
     "f90wrap>=0.2.14,<0.2.15",
     "numpy>=1.26,<2.0.0",
@@ -36,3 +36,6 @@ requires = [
     "cmake>=3.17.5",
 ]
 build-backend = "setuptools.build_meta"
+
+[tool.setuptools.dynamic]
+version = {attr = "raffle.__version__"}
\ No newline at end of file
diff --git a/setup.py b/setup.py
index ef52ba2f..b03b3e32 100644
--- a/setup.py
+++ b/setup.py
@@ -5,6 +5,10 @@
 from setuptools.command.build_ext import build_ext
 import shutil
 
+# Add the subdirectory to sys.path
+sys.path.append(os.path.join(os.path.dirname(__file__), 'tools'))
+from version_number import get_version
+
 class CMakeBuild(build_ext):
     """
     Custom build command that uses CMake to build extensions.
@@ -82,7 +86,7 @@ def __init__(self, name, sourcedir=''):
 
 setup(
     name='raffle',
-    version='0.3.1',
+    version=get_version(),
     author='Ned Thaddeus Taylor',
     author_email='n.t.taylor@exeter.ac.uk',
     description='A Python project with a Fortran library',
diff --git a/tools/version_number.py b/tools/version_number.py
new file mode 100644
index 00000000..e72ed526
--- /dev/null
+++ b/tools/version_number.py
@@ -0,0 +1,27 @@
+import re
+
+def update_version(new_version):
+    # Update fpm.toml
+    with open('fpm.toml', 'r') as file:
+        content = file.read()
+    content = re.sub(r'version = "\d+\.\d+\.\d+"', f'version = "{new_version}"', content)
+    with open('fpm.toml', 'w') as file:
+        file.write(content)
+
+    # Update Fortran module
+    with open('src/fortran/lib/mod_io_utils.F90', 'r') as file:
+        content = file.read()
+    content = re.sub(r'character\(len=\*\), parameter :: version = "\d+\.\d+\.\d+"', f'character(len=*), parameter :: version = "{new_version}"', content)
+    with open('src/fortran/lib/mod_io_utils.F90', 'w') as file:
+        file.write(content)
+
+def get_version():
+    # get the version number from fpm.toml
+    with open('fpm.toml', 'r') as file:
+        content = file.read()
+        match = re.search(r'version = "(\d+\.\d+\.\d+)"', content)
+        if match:
+            return match.group(1)
+
+if __name__ == '__main__':
+    update_version(get_version())

From 86fb0d7a295963ac32b6a58024a24943865574c7 Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 16:26:06 +0100
Subject: [PATCH 33/38] Remove redundancies

---
 pyproject.toml | 2 +-
 setup.py       | 7 -------
 2 files changed, 1 insertion(+), 8 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index 0e9a3870..f272880e 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -6,7 +6,7 @@ dependencies = [
     "numpy>=1.26,<2.0.0",
     "ase>=3.23.0",
 ]
-requires-python = ">=3.11"
+requires-python = ">=3.11, <3.12"
 authors = [
     { name = "Ned Thaddeus Taylor", email = "n.t.taylor@exeter.ac.uk" },
     { name = "Joe Pitfield" },
diff --git a/setup.py b/setup.py
index b03b3e32..0385c7e8 100644
--- a/setup.py
+++ b/setup.py
@@ -78,19 +78,12 @@ def __init__(self, name, sourcedir=''):
         Extension.__init__(self, name, sources=[])
         self.sourcedir = os.path.abspath(sourcedir)
 
-minimum_requirements = [
-    "f90wrap>=0.2.14,<0.2.15",
-    "numpy>=1.26,<2.0.0",
-    "ase>=3.23.0",
-]
-
 setup(
     name='raffle',
     version=get_version(),
     author='Ned Thaddeus Taylor',
     author_email='n.t.taylor@exeter.ac.uk',
     description='A Python project with a Fortran library',
-    install_requires=minimum_requirements,
     python_requires='>=3.11, <3.12',
     long_description=open('README.md').read(),
     long_description_content_type='text/markdown',

From ac883888362a7aa3ab38e2e0c85b5e6f90c0cd54 Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 16:58:06 +0100
Subject: [PATCH 34/38] Improve comments and formatting

---
 src/fortran/lib/mod_element_utils.f90 | 19 +++++++++--
 src/fortran/lib/mod_evaluator.f90     |  4 ++-
 src/fortran/lib/mod_misc.f90          |  5 +++
 src/fortran/lib/mod_place_methods.f90 | 45 ++++++++++++++++++++++++---
 4 files changed, 66 insertions(+), 7 deletions(-)

diff --git a/src/fortran/lib/mod_element_utils.f90 b/src/fortran/lib/mod_element_utils.f90
index b0dedc30..b2c8e478 100644
--- a/src/fortran/lib/mod_element_utils.f90
+++ b/src/fortran/lib/mod_element_utils.f90
@@ -16,6 +16,7 @@ module raffle__element_utils
 
 
   type :: element_type
+     !! Type for storing the properties of an element.
      character(len=3) :: name
      real(real32) :: mass = 0._real32
      real(real32) :: charge = 0._real32
@@ -28,9 +29,8 @@ module raffle__element_utils
 
 
   type :: element_bond_type
+     !! Type for storing the properties of a bond between two elements.    
      real(real32) :: radius_covalent
-    !  real(real32) :: radius_vdw
-    !  integer, dimension(2) :: coordination
      character(3), dimension(2) :: element
     contains
       procedure, pass(this) :: set => set_bond
@@ -65,6 +65,9 @@ end function init_element_bond_type
 !###############################################################################
   module function init_element_type(name, mass, charge, energy) result(element)
     !! Initialise an instance of the element_type.
+    !!
+    !! This function initialises an instance of the element_type with the
+    !! provided properties.
     implicit none
 
     ! Arguments
@@ -88,6 +91,9 @@ end function init_element_type
 !###############################################################################
   module function init_element_bond_type(elements, radius) result(bond)
     !! Initialise an instance of the element_bond_type.
+    !!
+    !! This function initialises an instance of the element_bond_type with the
+    !! provided properties.
     implicit none
 
     ! Arguments
@@ -109,6 +115,11 @@ end function init_element_bond_type
 !###############################################################################
   subroutine set_element(this, name, in_database)
     !! Set the element properties.
+    !!
+    !! This subroutine sets the properties of an element instance with data from
+    !! the element database.
+    !! Element properties include the mass, charge, radius, and reference energy
+    !! of the element.
     implicit none
 
     ! Arguments
@@ -148,6 +159,10 @@ end subroutine set_element
 !###############################################################################
   subroutine set_bond(this, element_1, element_2, in_database)
     !! Set the bond properties for a pair of elements.
+    !!
+    !! This subroutine sets the properties of a bond instance with data from
+    !! the bond database.
+    !! Bond properties include the covalent radius of the bond.
     implicit none
 
     ! Arguments
diff --git a/src/fortran/lib/mod_evaluator.f90 b/src/fortran/lib/mod_evaluator.f90
index 8199ee54..11e76256 100644
--- a/src/fortran/lib/mod_evaluator.f90
+++ b/src/fortran/lib/mod_evaluator.f90
@@ -69,12 +69,14 @@ function evaluate_point( distribs_container, &
 
     !---------------------------------------------------------------------------
     ! get list of element pair indices
+    ! (i.e. the index for bond_info for each element pair)
     !---------------------------------------------------------------------------
     allocate(pair_index(basis%nspec, basis%nspec), source = 0)
     do is = 1, basis%nspec
        do js = 1, basis%nspec
           pair_index(is, js) = distribs_container%get_pair_index( &
-               basis%spec(is)%name, basis%spec(js)%name )
+               basis%spec(is)%name, basis%spec(js)%name &
+          )
        end do
     end do
 
diff --git a/src/fortran/lib/mod_misc.f90 b/src/fortran/lib/mod_misc.f90
index 00d75cde..b376d084 100644
--- a/src/fortran/lib/mod_misc.f90
+++ b/src/fortran/lib/mod_misc.f90
@@ -440,6 +440,11 @@ end subroutine rset
 !###############################################################################
   subroutine cset(arr,lcase,lkeep_size)
     !! Reduce a character array to its unique elements.
+    !!
+    !! This subroutine reduces a character array to its unique elements.
+    !! i.e. each string in the array is compared with the rest of the strings
+    !! in the array and if a match is found, the string is removed.
+    !! This results in only the unique strings being preserved.
     implicit none
 
     ! Arguments
diff --git a/src/fortran/lib/mod_place_methods.f90 b/src/fortran/lib/mod_place_methods.f90
index 47431bcf..8b39de1f 100644
--- a/src/fortran/lib/mod_place_methods.f90
+++ b/src/fortran/lib/mod_place_methods.f90
@@ -64,12 +64,13 @@ function place_method_void( &
     real(real32), dimension(3) :: tmpvector
     !! Temporary vector for gridpoint.
 
+
+    viable = .false.
    
     !---------------------------------------------------------------------------
     ! loop over all gridpoints in the unit cell and find the one with the ...
     ! ... largest void space
     !---------------------------------------------------------------------------
-    viable = .false.
     best_location = 0._real32
     best_location_bond = -huge(1._real32)
     do i = 0, grid(1) - 1, 1
@@ -91,7 +92,10 @@ function place_method_void( &
        end do
     end do
 
+
+    !---------------------------------------------------------------------------
     ! return the gridpoint with the largest void space
+    !---------------------------------------------------------------------------
     point = best_location
     viable = .true.
 
@@ -134,6 +138,10 @@ function place_method_rand( &
 
     viable = .false.
 
+    !---------------------------------------------------------------------------
+    ! get list of element pair indices
+    ! (i.e. the index for bond_info for each element pair)
+    !---------------------------------------------------------------------------
     i = 0
     do is = 1, basis%nspec
        do js = is, basis%nspec, 1
@@ -143,7 +151,10 @@ function place_method_rand( &
        end do
    end do
 
-    ! find a random gridpoint
+
+    !---------------------------------------------------------------------------
+    ! find a random gridpoint that is not too close to any other atom
+    !---------------------------------------------------------------------------
     atom_loop: do i = 1, max_attempts
        do j = 1, 3
           call random_number(rtmp1)
@@ -251,6 +262,10 @@ function place_method_walk( distribs_container, &
     nstuck = 0
     crude_norm = 0.5_real32
     walk_loop : do
+       !------------------------------------------------------------------------
+       ! if we have tried 10 times, then we need to reduce the step size
+       ! get the new test point and map it back into the unit cell
+       !------------------------------------------------------------------------
        call random_number(rtmp1)
        if(nattempt.ge.10) then 
           test_vector = site_vector + &
@@ -261,10 +276,17 @@ function place_method_walk( distribs_container, &
        end if
        test_vector = test_vector - floor(test_vector)
 
+       !------------------------------------------------------------------------
+       ! evaluate the test point
+       !------------------------------------------------------------------------
        test_value = evaluate_point( distribs_container, &
             test_vector, atom_ignore_list(1,1), basis, &
             atom_ignore_list, radius_list &
        )
+       !------------------------------------------------------------------------
+       ! if viability of test point is less than current point, then we
+       ! are stuck at the current point and need to try again
+       !------------------------------------------------------------------------
        if(test_value.lt.site_value) then 
           nstuck = nstuck + 1
           if(nstuck.ge.10) then
@@ -423,6 +445,10 @@ function place_method_growth( distribs_container, &
     nstuck = 0
     crude_norm = 0.5_real32
     walk_loop : do
+       !------------------------------------------------------------------------
+       ! if we have tried 10 times, then we need to reduce the step size
+       ! get the new test point and map it back into the unit cell
+       !------------------------------------------------------------------------
        call random_number(rtmp1)
        if(nattempt.ge.10) then 
           test_vector = site_vector + &
@@ -433,10 +459,17 @@ function place_method_growth( distribs_container, &
        end if 
        test_vector = test_vector - floor(test_vector)
 
+       !------------------------------------------------------------------------
+       ! evaluate the test point
+       !------------------------------------------------------------------------
        test_value = evaluate_point( distribs_container, &
             test_vector, atom_ignore_list(1,1), basis, &
             atom_ignore_list, radius_list &
        )
+       !------------------------------------------------------------------------
+       ! if viability of test point is less than current point, then we
+       ! are stuck at the current point and need to try again
+       !------------------------------------------------------------------------
        if(test_value.lt.site_value) then 
           nstuck = nstuck + 1
           if(nstuck.ge.10) then
@@ -502,7 +535,9 @@ function place_method_min( &
 
     viable = .false.
 
-    ! find the gridpoint with the highest suitability
+    !---------------------------------------------------------------------------
+    ! find the gridpoint with the highest viability
+    !---------------------------------------------------------------------------
     species_index = findloc(species_index_list, species, 1)
     best_gridpoint = maxloc(points(3+species_index,:), dim=1)
     if(best_gridpoint.eq.0)then
@@ -511,7 +546,9 @@ function place_method_min( &
        return
     end if
 
-    ! return the gridpoint with the highest suitability
+    !---------------------------------------------------------------------------
+    ! return the gridpoint with the highest viability
+    !---------------------------------------------------------------------------
     point = points(1:3,best_gridpoint)
     viable = .true.
    

From 9ceee54a1888eecab5469027232be51579fbd842 Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 16:58:40 +0100
Subject: [PATCH 35/38] Fix bond_info pair index reference

---
 src/fortran/lib/mod_place_methods.f90 | 22 ++++++++--------------
 1 file changed, 8 insertions(+), 14 deletions(-)

diff --git a/src/fortran/lib/mod_place_methods.f90 b/src/fortran/lib/mod_place_methods.f90
index 8b39de1f..5a49610a 100644
--- a/src/fortran/lib/mod_place_methods.f90
+++ b/src/fortran/lib/mod_place_methods.f90
@@ -145,9 +145,9 @@ function place_method_rand( &
     i = 0
     do is = 1, basis%nspec
        do js = is, basis%nspec, 1
-          i = i + 1
-          pair_index(js,is) = i
-          pair_index(is,js) = i
+          pair_index(is, js) = distribs_container%get_pair_index( &
+               basis%spec(is)%name, basis%spec(js)%name &
+          )
        end do
    end do
 
@@ -266,7 +266,7 @@ function place_method_walk( distribs_container, &
        ! if we have tried 10 times, then we need to reduce the step size
        ! get the new test point and map it back into the unit cell
        !------------------------------------------------------------------------
-       call random_number(rtmp1)
+       call random_number(rvec1)
        if(nattempt.ge.10) then 
           test_vector = site_vector + &
                ( rvec1 * 2._real32 - 1._real32 ) * step_size_fine / abc
@@ -393,15 +393,9 @@ function place_method_growth( distribs_container, &
     !---------------------------------------------------------------------------
     ! get the index of the pair of species
     !---------------------------------------------------------------------------
-    idx = nint( &
-         ( &
-              basis%nspec - &
-              min( prior_species, atom_ignore_list(1,1) &
-         ) / 2._real32 ) * &
-         (  &
-              min( prior_species, atom_ignore_list(1,1) ) - &
-              1._real32 &
-         ) +  max( prior_species, atom_ignore_list(1,1) ) &
+    idx = distribs_container%get_pair_index( &
+               basis%spec(prior_species)%name, &
+               basis%spec(atom_ignore_list(1,1))%name &
     )
     min_radius = radius_list(idx) * distribs_container%radius_distance_tol(1)
 
@@ -449,7 +443,7 @@ function place_method_growth( distribs_container, &
        ! if we have tried 10 times, then we need to reduce the step size
        ! get the new test point and map it back into the unit cell
        !------------------------------------------------------------------------
-       call random_number(rtmp1)
+       call random_number(rvec1)
        if(nattempt.ge.10) then 
           test_vector = site_vector + &
                ( rvec1 * 2._real32 - 1._real32 ) * step_size_fine / abc

From 031d8a43ff5feedcb6569f4f329624b7d2f3f374 Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 17:01:45 +0100
Subject: [PATCH 36/38] Fix missing distributions reference

---
 src/fortran/lib/mod_generator.f90     | 2 ++
 src/fortran/lib/mod_place_methods.f90 | 6 ++++--
 2 files changed, 6 insertions(+), 2 deletions(-)

diff --git a/src/fortran/lib/mod_generator.f90 b/src/fortran/lib/mod_generator.f90
index 9537a043..1e865413 100644
--- a/src/fortran/lib/mod_generator.f90
+++ b/src/fortran/lib/mod_generator.f90
@@ -590,6 +590,7 @@ module function generate_structure( &
        else if(rtmp1.le.method_probab_(2)) then
           if(verbose.gt.0) write(*,*) "Add Atom Random"
           point = place_method_rand( &
+               this%distributions, &
                basis, &
                placement_list_shuffled(iplaced+1:,:), &
                [ this%distributions%bond_info(:)%radius_covalent ], &
@@ -613,6 +614,7 @@ module function generate_structure( &
           if(iplaced.eq.0)then
              if(verbose.gt.0) write(*,*) "Add Atom Random (growth seed)"
              point = place_method_rand( &
+                  this%distributions, &
                   basis, &
                   placement_list_shuffled(iplaced+1:,:), &
                   [ this%distributions%bond_info(:)%radius_covalent ], &
diff --git a/src/fortran/lib/mod_place_methods.f90 b/src/fortran/lib/mod_place_methods.f90
index 5a49610a..933bb17a 100644
--- a/src/fortran/lib/mod_place_methods.f90
+++ b/src/fortran/lib/mod_place_methods.f90
@@ -104,7 +104,7 @@ end function place_method_void
 
 
 !###############################################################################
-  function place_method_rand( &
+  function place_method_rand( distribs_container, &
        basis, atom_ignore_list, radius_list, max_attempts, viable &
   ) result(point)
     !! Random placement method.
@@ -113,6 +113,8 @@ function place_method_rand( &
     implicit none
 
     ! Arguments
+    type(distribs_container_type), intent(in) :: distribs_container
+    !! Distribution function (gvector) container.
     type(extended_basis_type), intent(inout) :: basis
     !! Structure to add atom to.
     integer, dimension(:,:), intent(in) :: atom_ignore_list
@@ -144,7 +146,7 @@ function place_method_rand( &
     !---------------------------------------------------------------------------
     i = 0
     do is = 1, basis%nspec
-       do js = is, basis%nspec, 1
+       do js = 1, basis%nspec
           pair_index(is, js) = distribs_container%get_pair_index( &
                basis%spec(is)%name, basis%spec(js)%name &
           )

From 9c8dc791f3193d91be17188f1b1142e5015352fa Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 17:10:17 +0100
Subject: [PATCH 37/38] Remove unused procedures

---
 src/fortran/lib/mod_misc_linalg.f90 | 86 +++--------------------------
 test/test_misc_linalg.f90           | 39 -------------
 2 files changed, 8 insertions(+), 117 deletions(-)

diff --git a/src/fortran/lib/mod_misc_linalg.f90 b/src/fortran/lib/mod_misc_linalg.f90
index 62408bb7..631ce152 100644
--- a/src/fortran/lib/mod_misc_linalg.f90
+++ b/src/fortran/lib/mod_misc_linalg.f90
@@ -6,8 +6,8 @@ module raffle__misc_linalg
 
   private
 
-  public :: uvec, modu, cross
-  public :: get_distance, get_angle, get_dihedral_angle, get_area, get_vol
+  public :: modu, cross
+  public :: get_distance, get_angle, get_dihedral_angle, get_area
   public :: get_improper_dihedral_angle
   public :: inverse_3x3
 
@@ -27,31 +27,15 @@ module raffle__misc_linalg
 
 contains
 
-!###############################################################################
-  pure function uvec(vector)
-    !! Return the unit vector of a vector of any size.
-    implicit none
-
-    ! Arguments
-    real(real32),dimension(:), intent(in)::vector
-    !! Input vector.
-    real(real32),allocatable,dimension(:)::uvec
-    !! Output unit vector.
-
-    uvec = vector / modu(vector)
-  end function uvec
-!###############################################################################
-
-
 !###############################################################################
   pure function modu(vector)
     !! Return the magnitude of a vector of any size.
     implicit none
 
     ! Arguments
-    real(real32),dimension(:), intent(in)::vector
+    real(real32),dimension(:), intent(in) :: vector
     !! Input vector.
-    real(real32)::modu
+    real(real32) :: modu
     !! Output magnitude.
 
     modu = abs( sqrt( sum(vector(:)**2) ) )
@@ -65,7 +49,7 @@ pure function cross(a,b)
     implicit none
 
     ! Arguments
-    real(real32), dimension(3), intent(in) :: a,b
+    real(real32), dimension(3), intent(in) :: a b
     !! Input vectors.
     real(real32), dimension(3) :: cross
     !! Output cross product.
@@ -84,7 +68,7 @@ pure function get_distance(point1, point2) result(distance)
     implicit none
 
     ! Arguments
-    real(real32), dimension(3), intent(in) :: point1,point2
+    real(real32), dimension(3), intent(in) :: point1, point2
     !! Input points.
     real(real32) :: distance
     !! Output distance.
@@ -102,7 +86,7 @@ pure function get_angle_from_vectors(vector1, vector2) result(angle)
     implicit none
 
     ! Arguments
-    real(real32), dimension(3), intent(in) :: vector1,vector2
+    real(real32), dimension(3), intent(in) :: vector1, vector2
     !! Input vectors.
     real(real32) :: angle
     !! Output angle.
@@ -157,7 +141,7 @@ pure function get_dihedral_angle_from_vectors( &
     implicit none
 
     ! Arguments
-    real(real32), dimension(3), intent(in) :: vector1,vector2,vector3
+    real(real32), dimension(3), intent(in) :: vector1, vector2, vector3
     !! Input vectors.
     real(real32) :: angle
     !! Output angle.
@@ -235,60 +219,6 @@ end function get_improper_dihedral_angle_from_points
 !###############################################################################
 
 
-!###############################################################################
-  pure function get_area(a,b) result(area)
-    !! Return the area made by two vectors.
-    implicit none
-
-    ! Arguments
-    real(real32), dimension(3), intent(in) :: a,b
-    !! Input vectors.
-    real(real32) :: area
-    !! Output area.
-    real(real32), dimension(3) :: vec
-    !! Cross product of a and b.
-
-    vec = cross(a,b)
-    area = sqrt(dot_product(vec,vec))
-
-  end function get_area
-!###############################################################################
-
-
-!###############################################################################
-  function get_vol(matrix) result(vol)
-    !! Return the volume of a matrix.
-    implicit none
-
-    ! Arguments
-    real(real32), dimension(3,3), intent(in) :: matrix
-    !! Input matrix.
-
-    ! Local variables
-    integer :: n,i,j,k,l
-    !! Loop indices.
-    real(real32) :: vol,scale
-    !! Volume and scale factor.
-    real(real32), dimension(3) :: a,b,c
-    !! Vectors of the matrix.
-
-
-    a=matrix(1,:)
-    b=matrix(2,:)
-    c=matrix(3,:)
-    vol = 0._real32;scale = 1._real32
-    i=1;j=2;k=3
-1   do n=1,3
-       vol = vol+scale*a(i)*b(j)*c(k)
-       l=i;i=j;j=k;k=l
-    end do
-    i=2;j=1;k=3;scale=-scale
-    if(scale<0._real32) goto 1
-
-  end function get_vol
-!###############################################################################
-
-
 !###############################################################################
   pure function inverse_3x3(mat) result(output)
     implicit none
diff --git a/test/test_misc_linalg.f90 b/test/test_misc_linalg.f90
index 95ac9e3e..f4464218 100644
--- a/test/test_misc_linalg.f90
+++ b/test/test_misc_linalg.f90
@@ -9,7 +9,6 @@ program test_misc_linalg
   test_error_handling = .true.
 
 
-  call test_uvec(success)
   call test_modu(success)
   call test_cross(success)
   call test_get_distance(success)
@@ -17,8 +16,6 @@ program test_misc_linalg
   call test_get_angle_from_points(success)
   call test_get_dihedral_angle_from_vectors(success)
   call test_get_dihedral_angle_from_points(success)
-  call test_get_area(success)
-  call test_get_vol(success)
   call test_inverse_3x3(success)
 
 
@@ -35,17 +32,6 @@ program test_misc_linalg
 
 contains
 
-  subroutine test_uvec(success)
-    logical, intent(inout) :: success
-    real(real32), dimension(3) :: vector, result
-    vector = [3.0_real32, 4.0_real32, 0.0_real32]
-    result = uvec(vector)
-    call assert_almost_equal_vector( &
-         result, [0.6_real32, 0.8_real32, 0.0_real32], 1.E-6_real32, &
-         "uvec", success &
-    )
-  end subroutine test_uvec
-
   subroutine test_modu(success)
     logical, intent(inout) :: success
     real(real32), dimension(3) :: vector
@@ -139,31 +125,6 @@ subroutine test_get_dihedral_angle_from_points(success)
     )
   end subroutine test_get_dihedral_angle_from_points
 
-  subroutine test_get_area(success)
-    logical, intent(inout) :: success
-    real(real32), dimension(3) :: a, b
-    real(real32) :: result
-    a = [1.0_real32, 0.0_real32, 0.0_real32]
-    b = [0.0_real32, 1.0_real32, 0.0_real32]
-    result = get_area(a, b)
-    call assert_almost_equal_scalar( &
-         result, 1.0_real32, 1.E-6_real32, "get_area", success &
-    )
-  end subroutine test_get_area
-
-  subroutine test_get_vol(success)
-    logical, intent(inout) :: success
-    real(real32), dimension(3,3) :: matrix
-    real(real32) :: result
-    matrix = reshape([1.0_real32, 0.0_real32, 0.0_real32, &
-                      0.0_real32, 1.0_real32, 0.0_real32, &
-                      0.0_real32, 0.0_real32, 1.0_real32], [3,3])
-    result = get_vol(matrix)
-    call assert_almost_equal_scalar( &
-         result, 1.0_real32, 1.E-6_real32, "get_vol", success &
-    )
-  end subroutine test_get_vol
-
   subroutine test_inverse_3x3(success)
     logical, intent(inout) :: success
     real(real32), dimension(3,3) :: matrix, result, expected

From 8f76ccbbd28b9512cb02b05d5e417de20de70a7d Mon Sep 17 00:00:00 2001
From: Ned Taylor <nedttaylor@gmail.com>
Date: Wed, 23 Oct 2024 17:16:55 +0100
Subject: [PATCH 38/38] Add comments

---
 src/fortran/lib/mod_generator.f90 | 12 ++++++++++++
 1 file changed, 12 insertions(+)

diff --git a/src/fortran/lib/mod_generator.f90 b/src/fortran/lib/mod_generator.f90
index 1e865413..44997e58 100644
--- a/src/fortran/lib/mod_generator.f90
+++ b/src/fortran/lib/mod_generator.f90
@@ -111,6 +111,7 @@ module function init_raffle_generator( &
        host, width, sigma, cutoff_min, cutoff_max ) &
        result(generator)
     !! Initialise an instance of the raffle generator.
+    !!
     !! Set up run-independent parameters.
     implicit none
 
@@ -153,6 +154,8 @@ end function init_raffle_generator
 !###############################################################################
   subroutine set_host(this, host)
     !! Set the host structure.
+    !!
+    !! This procedure sets the host structure for the raffle generator.
     implicit none
 
     ! Arguments
@@ -180,6 +183,10 @@ end subroutine set_host
 !###############################################################################
   subroutine set_grid(this, grid, grid_spacing, grid_offset)
     !! Set the grid for the raffle generator.
+    !!
+    !! This procedure sets the grid for the raffle generator. The grid is used
+    !! to divide the host structure into bins along each axis on which
+    !! atom placement viability will be evaluated
     implicit none
 
     ! Arguments
@@ -240,6 +247,11 @@ end subroutine reset_grid
   subroutine generate(this, num_structures, &
        stoichiometry, method_probab, seed, verbose)
     !! Generate random structures.
+    !!
+    !! This procedure generates random structures from the contained host
+    !! structure and the stoichiometry argument. The number of structures to
+    !! generate is specified by the num_structures argument.
+    !! The ratio of placement methods to be sampled is defined by method_probab.
     implicit none
 
     ! Arguments