Ladder fit silently keeps the initial potential's `rcut` and ignores `bonds::rcut` from input.yaml

[yury-lysogorskiy]

When initial_potential is combined with a potential specification whose bonds::rcut differs from the initial potential's, the initial value silently wins. The fitted potential then has a cutoff the user never asked for, and nothing warns or raises.

This was found by reading the code — the test suite was not run — so please sanity-check the reproduction before acting on it.

Mechanism

extend_basis_block() in src/pyace/multispecies_basisextension.py:934 starts from the initial block:

extended_block = init_block.copy()

Every block that exists in the initial potential therefore keeps all of the initial block's radial parameters — rcutij, dcutij, radbase, radparameters, r_in, delta_in — and only receives the target's function specifications grafted on. The target's radial parameters are never applied. The only assertion in that function (line 909) compares block_name; nothing compares the radial basis.

ACEBBasisSet then builds map_bond_specifications exclusively from blocks with number_of_species <= 2 (lib/ace/src/ace/ace_b_basis.cpp:975) and sets

radial_functions->cut(ele_i, ele_j) = bondSpecification.rcut; // ace_b_basis.cpp:1023

so the pair block's value — inherited from the initial potential — is what the evaluator actually uses.

Why nothing catches it

• Mixed rcut within one configuration. Blocks present in the initial potential keep its value (:934); blocks that exist only in the target are created fresh at multispecies_basisextension.py:1122 from f_block.copy() and keep the target's. So an extended configuration can hold Al Al at 7 Å and Al Al Al at 5 Å. The higher-rank block's rcutij is skipped for bond specifications by the continue at ace_b_basis.cpp:975, but still counts toward cutoffmax at :890, which is unfiltered.
• Input::check_radial_basis_consistency — the one function that compares these fields — is called from a single place, lib/ace/src/ace/ace_yaml_input.cpp:331, during YAML file parsing, and only between a pair block and its reversed dual (Al Ni vs Ni Al). It never runs on configurations assembled in memory by the ladder.
• BBasisConfiguration::validate (ace_b_basis.cpp:1312) only tries to construct an ACEBBasisSet; that constructor's consistency check (:1009-1017) compares (i,j) against (j,i), both inherited from the same block, so it always passes.

The same override happens outside ladder fitting through the overwrite_blocks_from_initial_bbasis branch at multispecies_basisextension.py:352-358, which replaces generated blocks with the initial ones wholesale.

Reproduction

1. Fit any potential with bonds: {ALL: {rcut: 7, ...}} and keep output_potential.yaml.
2. Write a new input.yaml with bonds: {ALL: {rcut: 5, ...}}, potential::initial_potential: output_potential.yaml and a fit::ladder_step.
3. Run pacemaker. The resulting potential has rcutij: 7, not 5.

A third symptom is worth noting: generalfit.py:256 writes target_potential.yaml carrying rcut: 5, while the fit and the final output potential use 7. The two files on disk disagree and neither says so.

Suggested fix

docs/pacemaker/faq.md:165 already states the rule:

If you change cutoff, i.e. from rcut: 7 to rcut: 6.5, then potential should be refitted from the scratch.

That is the right behaviour — an initial potential's coefficients are meaningless at a different cutoff, so this is not recoverable by picking one of the two values. The documentation states the rule; the code just does not enforce it. A check next to the existing block_name assertion at multispecies_basisextension.py:909, comparing init_block against final_block and raising with the block name and both values, would cover it.

One trap for whoever implements it: do not reuse check_radial_basis_consistency's full field list. It also compares lmaxi, nradmaxi, nradbaseij and radcoefficients, and those are supposed to grow from initial to target — that is the point of the ladder (validate_radial_shape_from_funcs at :944 recomputes them, merge_crad_matrix at :949 merges the coefficients). Only the shape-independent parameters must match: rcutij, dcutij, radbase, radparameters, r_in, delta_in, inner_cutoff_type.

Found while investigating the top-level cutoff parameter (see #104), but independent of it.