Searched refs:SymBetaOrbitals (Results 1 – 18 of 18) sorted by relevance
426 SymBetaOrbitals = g_malloc(NOrb*sizeof(gchar*)); in set_sym_orbitals_comp()432 if(SymBetaOrbitals[i]) g_free(SymBetaOrbitals[i]); in set_sym_orbitals_comp()440 SymBetaOrbitals = g_malloc(NOrb*sizeof(gchar*)); in set_sym_orbitals_comp()450 if(SymBetaOrbitals[i]) g_free(SymBetaOrbitals[i]); in set_sym_orbitals_comp()496 SymBetaOrbitals = g_malloc(NOrb*sizeof(gchar*)); in set_sym_orbitals_nocomp()502 if(SymBetaOrbitals[i]) g_free(SymBetaOrbitals[i]); in set_sym_orbitals_nocomp()510 SymBetaOrbitals = g_malloc(NOrb*sizeof(gchar*)); in set_sym_orbitals_nocomp()520 if(SymBetaOrbitals[i]) g_free(SymBetaOrbitals[i]); in set_sym_orbitals_nocomp()533 SymBetaOrbitals = g_malloc(NOrb*sizeof(gchar*)); in set_sym_orbitals_nocomp()1361 if(SymBetaOrbitals) in set_ener_orbitals_localized()[all …]
207 GeomOrb[i].SymBetaOrbitals = NULL; in init_atomic_orbitals()239 AtSymBetaOrbitals = GeomOrb[i].SymBetaOrbitals; in free_atomic_orbitals()464 GeomOrb[j].SymBetaOrbitals = g_malloc(GeomOrb[j].NAOrb*sizeof(gchar*)); in read_atomic_orbitals_in_gabedit()475 GeomOrb[j].SymBetaOrbitals[GeomOrb[j].NBetaOrb] = g_strdup(SymOrbitals[i]); in read_atomic_orbitals_in_gabedit()510 GeomOrb[j].SymBetaOrbitals = g_malloc(GeomOrb[j].NAOrb*sizeof(gchar*)); in read_atomic_orbitals_in_gabedit()521 GeomOrb[j].SymBetaOrbitals[GeomOrb[j].NBetaOrb] = g_strdup(SymOrbitals[i]); in read_atomic_orbitals_in_gabedit()557 GeomOrb[j].SymBetaOrbitals = GeomOrb[j].SymAlphaOrbitals; in read_gabedit_atomic_orbitals()
162 SymBetaOrbitals = NULL; in free_orbitals()174 if(SymBetaOrbitals) in free_orbitals()177 if(SymBetaOrbitals[i]) in free_orbitals()178 g_free(SymBetaOrbitals[i]); in free_orbitals()179 g_free(SymBetaOrbitals); in free_orbitals()181 SymBetaOrbitals = NULL; in free_orbitals()1438 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_gaussian_file()1462 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_gaussian_file()1481 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_gaussian_file()1882 SymBetaOrbitals = SymOrbitals; in read_orbitals_in_gabedit_or_molden_file()[all …]
358 SymBetaOrbitals = g_malloc(NOrb*sizeof(gchar*)); in read_orbitals_from_wfx_file()359 for(i=0;i<nB;i++) SymBetaOrbitals[i] = g_strdup("UNK"); in read_orbitals_from_wfx_file()360 for(i=nB;i<NOrb;i++) SymBetaOrbitals[i] = g_strdup("DELETE"); in read_orbitals_from_wfx_file()
89 gchar **SymBetaOrbitals; variable
421 SymBetaOrbitals = g_malloc(NOrb*sizeof(gchar*)); in read_orbitals_from_wfx_file()422 for(i=0;i<nB;i++) SymBetaOrbitals[i] = g_strdup("UNK"); in read_orbitals_from_wfx_file()423 for(i=nB;i<NOrb;i++) SymBetaOrbitals[i] = g_strdup("DELETE"); in read_orbitals_from_wfx_file()
627 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_orca_output_file()656 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_orca_output_file()
814 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_nwchem_file()839 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_nwchem_file()
694 SymBetaOrbitals = SymOrbitals; in read_orbitals_in_nbo_file_alpha_or_beta()775 SymBetaOrbitals = SymOrbitals; in read_orbitals_in_nbo_file_all()
511 if(showSymmetryButton) sLabel = g_strdup_printf(" Sym=%s ",SymBetaOrbitals[ii]); in apply_capture_orbitals()1007 sym[i] = g_strdup(SymBetaOrbitals[i]); in new_beta_list()
966 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_qchem_file()994 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_qchem_file()
981 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_gamess_file()1007 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_gamess_file()
1109 SymBetaOrbitals = SymOrbitals ; in define_standard_orbitlas_from_molpro_orbitals()1134 SymBetaOrbitals = SymOrbitals ; in define_standard_orbitlas_from_molpro_orbitals()
1021 sym[i] = g_strdup(SymBetaOrbitals[i]); in new_beta_list()
745 GeomOrb[i].SymBetaOrbitals = NULL; in DefineAtomicNumOrb()
1526 SymBetaOrbitals = NULL; in initialise_global_orbitals_variables()
1181 sym[i] = g_strdup(SymBetaOrbitals[i]); in new_beta_list()
411 gchar **SymBetaOrbitals; member