featom: Finite Element Solvers for Atomic Structure Calculations

This library implements accurate and efficient radial Schrödinger and Dirac finite element solvers. The formulation admits general potentials and meshes: uniform, exponential, or other. Additionally, a squared Hamiltonian approach has been used for the Dirac equation, which eliminates spurious states.

Article

Detailed description of methods, convergence studies and implementation details may be found in the following article:

Čertík, Ondřej, et al. High-Order Finite Element Method for Atomic Structure Calculations. Computer Physics Communications, Volume 297, 2024, ISSN 0010-4655. https://www.sciencedirect.com/science/article/pii/S001046552300396X, http://arxiv.org/abs/2307.05856.

Accuracy

With the provided meshes, the solvers (both Schrödinger and Dirac) can converge to at least 1e-8 Ha accuracy (with double precision of approximately 16 significant digits) for all eigenvalues and total DFT energies for all atoms up to uranium (Z=92).

The converged nonrelativistic and relativistic results agree with dftatom to 1e-8 Ha accuracy, and with the NIST benchmarks to the stated accuracy of those benchmarks (2e-6 Ha in eigenvalues and 1e-6 Ha in total energies).

http://physics.nist.gov/PhysRefData/DFTdata/Tables/ptable.html

The accuracy is on par with dftatom and uses significantly less computationally expensive routines.

Compilation

This program is packaged with fpm, the Fortran package manager.

# All of these can be passed the --profile=release flag
fpm build
fpm test
fpm run --profile=release conv -- 0 0 5

Where the parameters to conv are:

! <study_type> can be,
! 0: error as p is varied
! 1: error as rmax is varied
! 2: error as Ne is varied
!
! <equation> can be,
! 0: Schroedinger
! 1: Dirac
!
! For <study_type>
! 0, 1: 3rdparameter= Ne (Number of elements)
! 2 : 3rdparameter= p (Polynomial order)

Setting up

We can use an anaconda helper like micromamba (installation instructions are here.

We can now set up the tools needed. We support both fpm and meson as build systems.

# Global
micromamba install fpm meson -c conda-forge
# Project Local
micromamba create -p ./tmp fpm meson -c conda-forge
micromamba activate ./tmp
# Optionally: blas lapack openmp gfortran# Best obtained with a package manager# Alternative
micromamba create -f environment.yml # creates fe
micromamba activate fe

Using `fpm`

fpm build
fpm run --profile=release conv -- 0 0 5

Using `meson`

# release mode is the default
meson setup bbdir -Dwith_app=true
./bbdir/app/conv 0 0 5

Testing

Tests can be run by:

fpm test
# Or, changing to debug
meson setup bbdir -Dwith_tests=true --buildtype=debug
meson test -C bbdir
1/8 CoulombSchroed OK 0.05s
2/8 DftSchroedFast OK 0.06s
3/8 HarmonicSchroed OK 0.11s
4/8 DftSchroed OK 0.12s
5/8 HarmonicDirac OK 0.47s
6/8 CoulombDirac OK 0.49s
7/8 DftDiracFast OK 1.95s
8/8 DftDirac OK 6.45s
Ok: 8 Expected Fail: 0 Fail: 0 Unexpected Pass: 0 Skipped: 0 Timeout: 0

Individual test binaries can also be executed, e.g.:

meson compile -C bbdir
./bbdir/testDftDirac

Documentation

The API documentation is generated by doxygen with the doxyYoda theme.

To build a local copy and serve it consider:

bash scrpits/mkdoxydoc.sh

License

This program is MIT licensed, see the LICENSE file for details.

featom: Finite Element Solvers for Atomic Structure Calculations

This library implements accurate and efficient radial Schrödinger and Dirac finite element solvers. The formulation admits general potentials and meshes: uniform, exponential, or other. Additionally, a squared Hamiltonian approach has been used for the Dirac equation, which eliminates spurious states.

Article

Detailed description of methods, convergence studies and implementation details may be found in the following article:

Čertík, Ondřej, et al. High-Order Finite Element Method for Atomic Structure Calculations. Computer Physics Communications, Volume 297, 2024, ISSN 0010-4655. https://www.sciencedirect.com/science/article/pii/S001046552300396X, http://arxiv.org/abs/2307.05856.

Accuracy

With the provided meshes, the solvers (both Schrödinger and Dirac) can converge to at least 1e-8 Ha accuracy (with double precision of approximately 16 significant digits) for all eigenvalues and total DFT energies for all atoms up to uranium (Z=92).

The converged nonrelativistic and relativistic results agree with dftatom to 1e-8 Ha accuracy, and with the NIST benchmarks to the stated accuracy of those benchmarks (2e-6 Ha in eigenvalues and 1e-6 Ha in total energies).

http://physics.nist.gov/PhysRefData/DFTdata/Tables/ptable.html

The accuracy is on par with dftatom and uses significantly less computationally expensive routines.

Compilation

This program is packaged with fpm, the Fortran package manager.

# All of these can be passed the --profile=release flag
fpm build
fpm test
fpm run --profile=release conv -- 0 0 5

Where the parameters to conv are:

! <study_type> can be,
! 0: error as p is varied
! 1: error as rmax is varied
! 2: error as Ne is varied
!
! <equation> can be,
! 0: Schroedinger
! 1: Dirac
!
! For <study_type>
! 0, 1: 3rdparameter= Ne (Number of elements)
! 2 : 3rdparameter= p (Polynomial order)

Setting up

We can use an anaconda helper like micromamba (installation instructions are here.

We can now set up the tools needed. We support both fpm and meson as build systems.

# Global
micromamba install fpm meson -c conda-forge
# Project Local
micromamba create -p ./tmp fpm meson -c conda-forge
micromamba activate ./tmp
# Optionally: blas lapack openmp gfortran# Best obtained with a package manager# Alternative
micromamba create -f environment.yml # creates fe
micromamba activate fe

Using `fpm`

fpm build
fpm run --profile=release conv -- 0 0 5

Using `meson`

# release mode is the default
meson setup bbdir -Dwith_app=true
./bbdir/app/conv 0 0 5

Testing

Tests can be run by:

fpm test
# Or, changing to debug
meson setup bbdir -Dwith_tests=true --buildtype=debug
meson test -C bbdir
1/8 CoulombSchroed OK 0.05s
2/8 DftSchroedFast OK 0.06s
3/8 HarmonicSchroed OK 0.11s
4/8 DftSchroed OK 0.12s
5/8 HarmonicDirac OK 0.47s
6/8 CoulombDirac OK 0.49s
7/8 DftDiracFast OK 1.95s
8/8 DftDirac OK 6.45s
Ok: 8 Expected Fail: 0 Fail: 0 Unexpected Pass: 0 Skipped: 0 Timeout: 0

Individual test binaries can also be executed, e.g.:

meson compile -C bbdir
./bbdir/testDftDirac

Documentation

The API documentation is generated by doxygen with the doxyYoda theme.

To build a local copy and serve it consider:

bash scrpits/mkdoxydoc.sh

License

This program is MIT licensed, see the LICENSE file for details.

featom: Finite Element Solvers for Atomic Structure Calculations

This library implements accurate and efficient radial Schrödinger and Dirac finite element solvers. The formulation admits general potentials and meshes: uniform, exponential, or other. Additionally, a squared Hamiltonian approach has been used for the Dirac equation, which eliminates spurious states.

Article

Detailed description of methods, convergence studies and implementation details may be found in the following article:

Čertík, Ondřej, et al. High-Order Finite Element Method for Atomic Structure Calculations. Computer Physics Communications, Volume 297, 2024, ISSN 0010-4655. https://www.sciencedirect.com/science/article/pii/S001046552300396X, http://arxiv.org/abs/2307.05856.

Accuracy

With the provided meshes, the solvers (both Schrödinger and Dirac) can converge to at least 1e-8 Ha accuracy (with double precision of approximately 16 significant digits) for all eigenvalues and total DFT energies for all atoms up to uranium (Z=92).

The converged nonrelativistic and relativistic results agree with dftatom to 1e-8 Ha accuracy, and with the NIST benchmarks to the stated accuracy of those benchmarks (2e-6 Ha in eigenvalues and 1e-6 Ha in total energies).

http://physics.nist.gov/PhysRefData/DFTdata/Tables/ptable.html

The accuracy is on par with dftatom and uses significantly less computationally expensive routines.

Compilation

This program is packaged with fpm, the Fortran package manager.

# All of these can be passed the --profile=release flag
fpm build
fpm test
fpm run --profile=release conv -- 0 0 5

Where the parameters to conv are:

! <study_type> can be,
! 0: error as p is varied
! 1: error as rmax is varied
! 2: error as Ne is varied
!
! <equation> can be,
! 0: Schroedinger
! 1: Dirac
!
! For <study_type>
! 0, 1: 3rdparameter= Ne (Number of elements)
! 2 : 3rdparameter= p (Polynomial order)

Setting up

We can use an anaconda helper like micromamba (installation instructions are here.

We can now set up the tools needed. We support both fpm and meson as build systems.

# Global
micromamba install fpm meson -c conda-forge
# Project Local
micromamba create -p ./tmp fpm meson -c conda-forge
micromamba activate ./tmp
# Optionally: blas lapack openmp gfortran# Best obtained with a package manager# Alternative
micromamba create -f environment.yml # creates fe
micromamba activate fe

Using `fpm`

fpm build
fpm run --profile=release conv -- 0 0 5

Using `meson`

# release mode is the default
meson setup bbdir -Dwith_app=true
./bbdir/app/conv 0 0 5

Testing

Tests can be run by:

fpm test
# Or, changing to debug
meson setup bbdir -Dwith_tests=true --buildtype=debug
meson test -C bbdir
1/8 CoulombSchroed OK 0.05s
2/8 DftSchroedFast OK 0.06s
3/8 HarmonicSchroed OK 0.11s
4/8 DftSchroed OK 0.12s
5/8 HarmonicDirac OK 0.47s
6/8 CoulombDirac OK 0.49s
7/8 DftDiracFast OK 1.95s
8/8 DftDirac OK 6.45s
Ok: 8 Expected Fail: 0 Fail: 0 Unexpected Pass: 0 Skipped: 0 Timeout: 0

Individual test binaries can also be executed, e.g.:

meson compile -C bbdir
./bbdir/testDftDirac

Documentation

The API documentation is generated by doxygen with the doxyYoda theme.

To build a local copy and serve it consider:

bash scrpits/mkdoxydoc.sh

License

This program is MIT licensed, see the LICENSE file for details.

featom: Finite Element Solvers for Atomic Structure Calculations

This library implements accurate and efficient radial Schrödinger and Dirac finite element solvers. The formulation admits general potentials and meshes: uniform, exponential, or other. Additionally, a squared Hamiltonian approach has been used for the Dirac equation, which eliminates spurious states.

Article

Detailed description of methods, convergence studies and implementation details may be found in the following article:

Čertík, Ondřej, et al. High-Order Finite Element Method for Atomic Structure Calculations. Computer Physics Communications, Volume 297, 2024, ISSN 0010-4655. https://www.sciencedirect.com/science/article/pii/S001046552300396X, http://arxiv.org/abs/2307.05856.

Accuracy

With the provided meshes, the solvers (both Schrödinger and Dirac) can converge to at least 1e-8 Ha accuracy (with double precision of approximately 16 significant digits) for all eigenvalues and total DFT energies for all atoms up to uranium (Z=92).

The converged nonrelativistic and relativistic results agree with dftatom to 1e-8 Ha accuracy, and with the NIST benchmarks to the stated accuracy of those benchmarks (2e-6 Ha in eigenvalues and 1e-6 Ha in total energies).

http://physics.nist.gov/PhysRefData/DFTdata/Tables/ptable.html

The accuracy is on par with dftatom and uses significantly less computationally expensive routines.

Compilation

This program is packaged with fpm, the Fortran package manager.

# All of these can be passed the --profile=release flag
fpm build
fpm test
fpm run --profile=release conv -- 0 0 5

Where the parameters to conv are:

! <study_type> can be,
! 0: error as p is varied
! 1: error as rmax is varied
! 2: error as Ne is varied
!
! <equation> can be,
! 0: Schroedinger
! 1: Dirac
!
! For <study_type>
! 0, 1: 3rdparameter= Ne (Number of elements)
! 2 : 3rdparameter= p (Polynomial order)

Setting up

We can use an anaconda helper like micromamba (installation instructions are here.

We can now set up the tools needed. We support both fpm and meson as build systems.

# Global
micromamba install fpm meson -c conda-forge
# Project Local
micromamba create -p ./tmp fpm meson -c conda-forge
micromamba activate ./tmp
# Optionally: blas lapack openmp gfortran# Best obtained with a package manager# Alternative
micromamba create -f environment.yml # creates fe
micromamba activate fe

Using `fpm`

fpm build
fpm run --profile=release conv -- 0 0 5

Using `meson`

# release mode is the default
meson setup bbdir -Dwith_app=true
./bbdir/app/conv 0 0 5

Testing

Tests can be run by:

fpm test
# Or, changing to debug
meson setup bbdir -Dwith_tests=true --buildtype=debug
meson test -C bbdir
1/8 CoulombSchroed OK 0.05s
2/8 DftSchroedFast OK 0.06s
3/8 HarmonicSchroed OK 0.11s
4/8 DftSchroed OK 0.12s
5/8 HarmonicDirac OK 0.47s
6/8 CoulombDirac OK 0.49s
7/8 DftDiracFast OK 1.95s
8/8 DftDirac OK 6.45s
Ok: 8 Expected Fail: 0 Fail: 0 Unexpected Pass: 0 Skipped: 0 Timeout: 0

Individual test binaries can also be executed, e.g.:

meson compile -C bbdir
./bbdir/testDftDirac

Documentation

The API documentation is generated by doxygen with the doxyYoda theme.

To build a local copy and serve it consider:

bash scrpits/mkdoxydoc.sh

License

This program is MIT licensed, see the LICENSE file for details.

featom: Finite Element Solvers for Atomic Structure Calculations

This library implements accurate and efficient radial Schrödinger and Dirac finite element solvers. The formulation admits general potentials and meshes: uniform, exponential, or other. Additionally, a squared Hamiltonian approach has been used for the Dirac equation, which eliminates spurious states.

Article

Detailed description of methods, convergence studies and implementation details may be found in the following article:

Čertík, Ondřej, et al. High-Order Finite Element Method for Atomic Structure Calculations. Computer Physics Communications, Volume 297, 2024, ISSN 0010-4655. https://www.sciencedirect.com/science/article/pii/S001046552300396X, http://arxiv.org/abs/2307.05856.

Accuracy

With the provided meshes, the solvers (both Schrödinger and Dirac) can converge to at least 1e-8 Ha accuracy (with double precision of approximately 16 significant digits) for all eigenvalues and total DFT energies for all atoms up to uranium (Z=92).

The converged nonrelativistic and relativistic results agree with dftatom to 1e-8 Ha accuracy, and with the NIST benchmarks to the stated accuracy of those benchmarks (2e-6 Ha in eigenvalues and 1e-6 Ha in total energies).

http://physics.nist.gov/PhysRefData/DFTdata/Tables/ptable.html

The accuracy is on par with dftatom and uses significantly less computationally expensive routines.

Compilation

This program is packaged with fpm, the Fortran package manager.

# All of these can be passed the --profile=release flag
fpm build
fpm test
fpm run --profile=release conv -- 0 0 5

Where the parameters to conv are:

! <study_type> can be,
! 0: error as p is varied
! 1: error as rmax is varied
! 2: error as Ne is varied
!
! <equation> can be,
! 0: Schroedinger
! 1: Dirac
!
! For <study_type>
! 0, 1: 3rdparameter= Ne (Number of elements)
! 2 : 3rdparameter= p (Polynomial order)

Setting up

We can use an anaconda helper like micromamba (installation instructions are here.

We can now set up the tools needed. We support both fpm and meson as build systems.

# Global
micromamba install fpm meson -c conda-forge
# Project Local
micromamba create -p ./tmp fpm meson -c conda-forge
micromamba activate ./tmp
# Optionally: blas lapack openmp gfortran# Best obtained with a package manager# Alternative
micromamba create -f environment.yml # creates fe
micromamba activate fe

Using `fpm`

fpm build
fpm run --profile=release conv -- 0 0 5

Using `meson`

# release mode is the default
meson setup bbdir -Dwith_app=true
./bbdir/app/conv 0 0 5

Testing

Tests can be run by:

fpm test
# Or, changing to debug
meson setup bbdir -Dwith_tests=true --buildtype=debug
meson test -C bbdir
1/8 CoulombSchroed OK 0.05s
2/8 DftSchroedFast OK 0.06s
3/8 HarmonicSchroed OK 0.11s
4/8 DftSchroed OK 0.12s
5/8 HarmonicDirac OK 0.47s
6/8 CoulombDirac OK 0.49s
7/8 DftDiracFast OK 1.95s
8/8 DftDirac OK 6.45s
Ok: 8 Expected Fail: 0 Fail: 0 Unexpected Pass: 0 Skipped: 0 Timeout: 0

Individual test binaries can also be executed, e.g.:

meson compile -C bbdir
./bbdir/testDftDirac

Documentation

The API documentation is generated by doxygen with the doxyYoda theme.

To build a local copy and serve it consider:

bash scrpits/mkdoxydoc.sh

License

This program is MIT licensed, see the LICENSE file for details.

featom: Finite Element Solvers for Atomic Structure Calculations

This library implements accurate and efficient radial Schrödinger and Dirac finite element solvers. The formulation admits general potentials and meshes: uniform, exponential, or other. Additionally, a squared Hamiltonian approach has been used for the Dirac equation, which eliminates spurious states.

Article

Detailed description of methods, convergence studies and implementation details may be found in the following article:

Čertík, Ondřej, et al. High-Order Finite Element Method for Atomic Structure Calculations. Computer Physics Communications, Volume 297, 2024, ISSN 0010-4655. https://www.sciencedirect.com/science/article/pii/S001046552300396X, http://arxiv.org/abs/2307.05856.

Accuracy

With the provided meshes, the solvers (both Schrödinger and Dirac) can converge to at least 1e-8 Ha accuracy (with double precision of approximately 16 significant digits) for all eigenvalues and total DFT energies for all atoms up to uranium (Z=92).

The converged nonrelativistic and relativistic results agree with dftatom to 1e-8 Ha accuracy, and with the NIST benchmarks to the stated accuracy of those benchmarks (2e-6 Ha in eigenvalues and 1e-6 Ha in total energies).

http://physics.nist.gov/PhysRefData/DFTdata/Tables/ptable.html

The accuracy is on par with dftatom and uses significantly less computationally expensive routines.

Compilation

This program is packaged with fpm, the Fortran package manager.

# All of these can be passed the --profile=release flag
fpm build
fpm test
fpm run --profile=release conv -- 0 0 5

Where the parameters to conv are:

! <study_type> can be,
! 0: error as p is varied
! 1: error as rmax is varied
! 2: error as Ne is varied
!
! <equation> can be,
! 0: Schroedinger
! 1: Dirac
!
! For <study_type>
! 0, 1: 3rdparameter= Ne (Number of elements)
! 2 : 3rdparameter= p (Polynomial order)

Setting up

We can use an anaconda helper like micromamba (installation instructions are here.

We can now set up the tools needed. We support both fpm and meson as build systems.

# Global
micromamba install fpm meson -c conda-forge
# Project Local
micromamba create -p ./tmp fpm meson -c conda-forge
micromamba activate ./tmp
# Optionally: blas lapack openmp gfortran# Best obtained with a package manager# Alternative
micromamba create -f environment.yml # creates fe
micromamba activate fe

Using `fpm`

fpm build
fpm run --profile=release conv -- 0 0 5

Using `meson`

# release mode is the default
meson setup bbdir -Dwith_app=true
./bbdir/app/conv 0 0 5

Testing

Tests can be run by:

fpm test
# Or, changing to debug
meson setup bbdir -Dwith_tests=true --buildtype=debug
meson test -C bbdir
1/8 CoulombSchroed OK 0.05s
2/8 DftSchroedFast OK 0.06s
3/8 HarmonicSchroed OK 0.11s
4/8 DftSchroed OK 0.12s
5/8 HarmonicDirac OK 0.47s
6/8 CoulombDirac OK 0.49s
7/8 DftDiracFast OK 1.95s
8/8 DftDirac OK 6.45s
Ok: 8 Expected Fail: 0 Fail: 0 Unexpected Pass: 0 Skipped: 0 Timeout: 0

Individual test binaries can also be executed, e.g.:

meson compile -C bbdir
./bbdir/testDftDirac

Documentation

The API documentation is generated by doxygen with the doxyYoda theme.

To build a local copy and serve it consider:

bash scrpits/mkdoxydoc.sh

License

This program is MIT licensed, see the LICENSE file for details.

featom: Finite Element Solvers for Atomic Structure Calculations

This library implements accurate and efficient radial Schrödinger and Dirac finite element solvers. The formulation admits general potentials and meshes: uniform, exponential, or other. Additionally, a squared Hamiltonian approach has been used for the Dirac equation, which eliminates spurious states.

Article

Detailed description of methods, convergence studies and implementation details may be found in the following article:

Čertík, Ondřej, et al. High-Order Finite Element Method for Atomic Structure Calculations. Computer Physics Communications, Volume 297, 2024, ISSN 0010-4655. https://www.sciencedirect.com/science/article/pii/S001046552300396X, http://arxiv.org/abs/2307.05856.

Accuracy

With the provided meshes, the solvers (both Schrödinger and Dirac) can converge to at least 1e-8 Ha accuracy (with double precision of approximately 16 significant digits) for all eigenvalues and total DFT energies for all atoms up to uranium (Z=92).

The converged nonrelativistic and relativistic results agree with dftatom to 1e-8 Ha accuracy, and with the NIST benchmarks to the stated accuracy of those benchmarks (2e-6 Ha in eigenvalues and 1e-6 Ha in total energies).

http://physics.nist.gov/PhysRefData/DFTdata/Tables/ptable.html

The accuracy is on par with dftatom and uses significantly less computationally expensive routines.

Compilation

This program is packaged with fpm, the Fortran package manager.

# All of these can be passed the --profile=release flag
fpm build
fpm test
fpm run --profile=release conv -- 0 0 5

Where the parameters to conv are:

! <study_type> can be,
! 0: error as p is varied
! 1: error as rmax is varied
! 2: error as Ne is varied
!
! <equation> can be,
! 0: Schroedinger
! 1: Dirac
!
! For <study_type>
! 0, 1: 3rdparameter= Ne (Number of elements)
! 2 : 3rdparameter= p (Polynomial order)

Setting up

We can use an anaconda helper like micromamba (installation instructions are here.

We can now set up the tools needed. We support both fpm and meson as build systems.

# Global
micromamba install fpm meson -c conda-forge
# Project Local
micromamba create -p ./tmp fpm meson -c conda-forge
micromamba activate ./tmp
# Optionally: blas lapack openmp gfortran# Best obtained with a package manager# Alternative
micromamba create -f environment.yml # creates fe
micromamba activate fe

Using `fpm`

fpm build
fpm run --profile=release conv -- 0 0 5

Using `meson`

# release mode is the default
meson setup bbdir -Dwith_app=true
./bbdir/app/conv 0 0 5

Testing

Tests can be run by:

fpm test
# Or, changing to debug
meson setup bbdir -Dwith_tests=true --buildtype=debug
meson test -C bbdir
1/8 CoulombSchroed OK 0.05s
2/8 DftSchroedFast OK 0.06s
3/8 HarmonicSchroed OK 0.11s
4/8 DftSchroed OK 0.12s
5/8 HarmonicDirac OK 0.47s
6/8 CoulombDirac OK 0.49s
7/8 DftDiracFast OK 1.95s
8/8 DftDirac OK 6.45s
Ok: 8 Expected Fail: 0 Fail: 0 Unexpected Pass: 0 Skipped: 0 Timeout: 0

Individual test binaries can also be executed, e.g.:

meson compile -C bbdir
./bbdir/testDftDirac

Documentation

The API documentation is generated by doxygen with the doxyYoda theme.

To build a local copy and serve it consider:

bash scrpits/mkdoxydoc.sh

License

This program is MIT licensed, see the LICENSE file for details.

featom: Finite Element Solvers for Atomic Structure Calculations

This library implements accurate and efficient radial Schrödinger and Dirac finite element solvers. The formulation admits general potentials and meshes: uniform, exponential, or other. Additionally, a squared Hamiltonian approach has been used for the Dirac equation, which eliminates spurious states.

Article

Detailed description of methods, convergence studies and implementation details may be found in the following article:

Čertík, Ondřej, et al. High-Order Finite Element Method for Atomic Structure Calculations. Computer Physics Communications, Volume 297, 2024, ISSN 0010-4655. https://www.sciencedirect.com/science/article/pii/S001046552300396X, http://arxiv.org/abs/2307.05856.

Accuracy

With the provided meshes, the solvers (both Schrödinger and Dirac) can converge to at least 1e-8 Ha accuracy (with double precision of approximately 16 significant digits) for all eigenvalues and total DFT energies for all atoms up to uranium (Z=92).

The converged nonrelativistic and relativistic results agree with dftatom to 1e-8 Ha accuracy, and with the NIST benchmarks to the stated accuracy of those benchmarks (2e-6 Ha in eigenvalues and 1e-6 Ha in total energies).

http://physics.nist.gov/PhysRefData/DFTdata/Tables/ptable.html

The accuracy is on par with dftatom and uses significantly less computationally expensive routines.

Compilation

This program is packaged with fpm, the Fortran package manager.

# All of these can be passed the --profile=release flag
fpm build
fpm test
fpm run --profile=release conv -- 0 0 5

Where the parameters to conv are:

! <study_type> can be,
! 0: error as p is varied
! 1: error as rmax is varied
! 2: error as Ne is varied
!
! <equation> can be,
! 0: Schroedinger
! 1: Dirac
!
! For <study_type>
! 0, 1: 3rdparameter= Ne (Number of elements)
! 2 : 3rdparameter= p (Polynomial order)

Setting up

We can use an anaconda helper like micromamba (installation instructions are here.

We can now set up the tools needed. We support both fpm and meson as build systems.

# Global
micromamba install fpm meson -c conda-forge
# Project Local
micromamba create -p ./tmp fpm meson -c conda-forge
micromamba activate ./tmp
# Optionally: blas lapack openmp gfortran# Best obtained with a package manager# Alternative
micromamba create -f environment.yml # creates fe
micromamba activate fe

Using `fpm`

fpm build
fpm run --profile=release conv -- 0 0 5

Using `meson`

# release mode is the default
meson setup bbdir -Dwith_app=true
./bbdir/app/conv 0 0 5

Testing

Tests can be run by:

fpm test
# Or, changing to debug
meson setup bbdir -Dwith_tests=true --buildtype=debug
meson test -C bbdir
1/8 CoulombSchroed OK 0.05s
2/8 DftSchroedFast OK 0.06s
3/8 HarmonicSchroed OK 0.11s
4/8 DftSchroed OK 0.12s
5/8 HarmonicDirac OK 0.47s
6/8 CoulombDirac OK 0.49s
7/8 DftDiracFast OK 1.95s
8/8 DftDirac OK 6.45s
Ok: 8 Expected Fail: 0 Fail: 0 Unexpected Pass: 0 Skipped: 0 Timeout: 0

Individual test binaries can also be executed, e.g.:

meson compile -C bbdir
./bbdir/testDftDirac

Documentation

The API documentation is generated by doxygen with the doxyYoda theme.

To build a local copy and serve it consider:

bash scrpits/mkdoxydoc.sh

License

This program is MIT licensed, see the LICENSE file for details.

Name		Name	Last commit message	Last commit date
.github/workflows		.github/workflows
apidocs		apidocs
app		app
nb		nb
scripts		scripts
src		src
test		test
.gitignore		.gitignore
LICENSE		LICENSE
README.md		README.md
environment.yml		environment.yml
fpm.toml		fpm.toml
meson.build		meson.build
meson_options.txt		meson_options.txt

Name		Name	Last commit message	Last commit date
.github/workflows		.github/workflows
apidocs		apidocs
app		app
nb		nb
scripts		scripts
src		src
test		test
.gitignore		.gitignore
LICENSE		LICENSE
README.md		README.md
environment.yml		environment.yml
fpm.toml		fpm.toml
meson.build		meson.build
meson_options.txt		meson_options.txt

Name		Name	Last commit message	Last commit date
.github/workflows		.github/workflows
apidocs		apidocs
app		app
nb		nb
scripts		scripts
src		src
test		test
.gitignore		.gitignore
LICENSE		LICENSE
README.md		README.md
environment.yml		environment.yml
fpm.toml		fpm.toml
meson.build		meson.build
meson_options.txt		meson_options.txt

Name		Name	Last commit message	Last commit date
.github/workflows		.github/workflows
apidocs		apidocs
app		app
nb		nb
scripts		scripts
src		src
test		test
.gitignore		.gitignore
LICENSE		LICENSE
README.md		README.md
environment.yml		environment.yml
fpm.toml		fpm.toml
meson.build		meson.build
meson_options.txt		meson_options.txt

Name		Name	Last commit message	Last commit date
.github/workflows		.github/workflows
apidocs		apidocs
app		app
nb		nb
scripts		scripts
src		src
test		test
.gitignore		.gitignore
LICENSE		LICENSE
README.md		README.md
environment.yml		environment.yml
fpm.toml		fpm.toml
meson.build		meson.build
meson_options.txt		meson_options.txt

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featom: Finite Element Solvers for Atomic Structure Calculations

Article

Accuracy

Compilation

Setting up

Using fpm

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Testing

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featom: Finite Element Solvers for Atomic Structure Calculations

Article

Accuracy

Compilation

Setting up

Using fpm

Using meson

Testing

Documentation

License

About

Topics

Resources

Stars

Watchers

Forks

Releases

Packages

Used by

Contributors

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Uh oh!

Latest commit

Using `fpm`

Using `meson`

Using `fpm`

Using `meson`

Using `fpm`

Using `meson`

Using `fpm`

Using `meson`

Using `fpm`

Using `meson`