httk.atomistic.structureutils module¶
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httk.atomistic.structureutils.
coordgroups_and_assignments_to_coords_and_occupancies
(coordgroups, assignments)[source]¶
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httk.atomistic.structureutils.
coordgroups_and_assignments_to_symbols
(coordgroups, assignmentobj)[source]¶ Return a list of atomic symbols, repeated as needed
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httk.atomistic.structureutils.
coordgroups_reduced_rc_to_unitcellsites
(coordgroups, basis, hall_symbol, backends=['cif2cell', 'internal', 'ase'])[source]¶
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httk.atomistic.structureutils.
coordgroups_reduced_uc_to_representative
(coordgroups, basis, backends=['isotropy'])[source]¶
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httk.atomistic.structureutils.
coords_and_occupancies_to_coordgroups_and_assignments
(coords, occupancies)[source]¶
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httk.atomistic.structureutils.
get_primitive_basis_transform
(hall_symbol)[source]¶ Transform to be applied to conventional unit cell to give the primitive unit cell
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httk.atomistic.structureutils.
internal_coordgroups_reduced_rc_to_unitcellsites
(coordgroups, basis, hall_symbol, eps=0.001)[source]¶
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httk.atomistic.structureutils.
occupations_and_coords_to_assignments_and_coordgroups
(occupationscoords, occupations)[source]¶