1 // 2 // subspace.h 3 // libmsym 4 // 5 // Created by Marcus Johansson on 28/05/15. 6 // Copyright (c) 2014 Marcus Johansson. 7 // 8 // Distributed under the MIT License ( See LICENSE file or copy at http://opensource.org/licenses/MIT ) 9 // 10 11 #ifndef __MSYM__SUBSPACE_h 12 #define __MSYM__SUBSPACE_h 13 14 #include <stdio.h> 15 #include "msym.h" 16 #include "character_table.h" 17 #include "point_group.h" 18 19 void freeSubrepresentationSpaces(int srsl, msym_subrepresentation_space_t *srs); 20 msym_error_t generateSubrepresentationSpaces(msym_point_group_t *pg, int sgl, const msym_subgroup_t sg[sgl], int esl, msym_equivalence_set_t *es, msym_permutation_t **perm, int basisl, msym_basis_function_t basis[basisl], msym_element_t *elements, msym_equivalence_set_t **esmap, msym_thresholds_t *thresholds, int *osrsl, msym_subrepresentation_space_t **osrs, msym_basis_function_t ***osrsbf, int **ospan); 21 msym_error_t symmetrySpeciesComponents(msym_point_group_t *pg, int srsl, msym_subrepresentation_space_t *srs, int basisl, msym_basis_function_t *basis, double *wf, double *s); 22 23 #endif /* defined(__MSYM__SUBSPACE_h) */ 24 25