fortran_code_find_empty_spheres

Full name: ase2sprkkr.bindings.xband.spheres_debug.fortran_code_find_empty_spheres

ase2sprkkr.bindings.xband.spheres_debug.fortran_code_find_empty_spheres(atoms, *, min_radius=0.65, max_radius=2.0, mesh=24, verbose=False, max_spheres=256, program_name='repro_find_empty_spheres')

Return a standalone Fortran program that calls FIND_EMPTY_SPHERES.

The emitted program mirrors spheres.pyx data preparation: - radii in Bohr - alat in Bohr - CELL and BAS scaled by ratio = (1/Bohr)/alat - symmetry rotations/translations layout as seen by Fortran

It is meant for debugging crashes / wrong results by reproducing the exact call.

Parameters:

• atoms (Atoms)

• min_radius (float)

• max_radius (float)

• mesh (int | Sequence[int])

• verbose (bool | int)

• max_spheres (int)

• program_name (str)

Return type:

str