Searched refs:SymOrbitals (Results 1 – 8 of 8) sorted by relevance
489 for(i=0;i<nR;i++) SymOrbitals[NumOrb[i]] = g_strdup("UNK"); in read_one_block_orbitals_in_orca_output_file()526 SymOrbitals[i] = g_strdup("DELETE"); in read_one_block_orbitals_in_orca_output_file()545 gchar **SymOrbitals; in read_last_orbitals_in_orca_output_file() local597 SymOrbitals = g_malloc(NOrb*sizeof(gchar*)); in read_last_orbitals_in_orca_output_file()609 SymAlphaOrbitals = SymOrbitals; in read_last_orbitals_in_orca_output_file()618 SymOrbitals = g_malloc(NOrb*sizeof(gchar*)); in read_last_orbitals_in_orca_output_file()627 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_orca_output_file()636 g_free(SymOrbitals); in read_last_orbitals_in_orca_output_file()649 SymAlphaOrbitals = SymOrbitals; in read_last_orbitals_in_orca_output_file()656 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_orca_output_file()[all …]
268 gchar **SymOrbitals; in read_atomic_orbitals_in_gabedit() local298 SymOrbitals = g_malloc(NOrb*sizeof(gchar*)); in read_atomic_orbitals_in_gabedit()320 g_free(SymOrbitals); in read_atomic_orbitals_in_gabedit()394 SymOrbitals[n] = g_strdup(sym); in read_atomic_orbitals_in_gabedit()396 SymOrbitals[n] = g_strdup("Unknown"); in read_atomic_orbitals_in_gabedit()451 GeomOrb[j].SymAlphaOrbitals[GeomOrb[j].NAlphaOrb] = g_strdup(SymOrbitals[i]); in read_atomic_orbitals_in_gabedit()475 GeomOrb[j].SymBetaOrbitals[GeomOrb[j].NBetaOrb] = g_strdup(SymOrbitals[i]); in read_atomic_orbitals_in_gabedit()499 GeomOrb[j].SymAlphaOrbitals[GeomOrb[j].NAlphaOrb] = g_strdup(SymOrbitals[i]); in read_atomic_orbitals_in_gabedit()521 GeomOrb[j].SymBetaOrbitals[GeomOrb[j].NBetaOrb] = g_strdup(SymOrbitals[i]); in read_atomic_orbitals_in_gabedit()
629 gchar **SymOrbitals; in read_orbitals_in_nbo_file_alpha_or_beta() local660 SymOrbitals = g_malloc(NOrb*sizeof(gchar*)); in read_orbitals_in_nbo_file_alpha_or_beta()673 for(k=j;k<NOrb;k++) SymOrbitals[k] = g_strdup("DELETED"); in read_orbitals_in_nbo_file_alpha_or_beta()676 SymOrbitals[j] = g_strdup("UNK"); in read_orbitals_in_nbo_file_alpha_or_beta()685 SymAlphaOrbitals = SymOrbitals; in read_orbitals_in_nbo_file_alpha_or_beta()694 SymBetaOrbitals = SymOrbitals; in read_orbitals_in_nbo_file_alpha_or_beta()714 gchar **SymOrbitals; in read_orbitals_in_nbo_file_all() local743 SymOrbitals = g_malloc(NOrb*sizeof(gchar*)); in read_orbitals_in_nbo_file_all()759 SymOrbitals[j] = g_strdup("UNK"); in read_orbitals_in_nbo_file_all()766 SymAlphaOrbitals = SymOrbitals; in read_orbitals_in_nbo_file_all()[all …]
823 gchar **SymOrbitals; in read_last_orbitals_in_qchem_file() local846 SymOrbitals = g_malloc(NOrb*sizeof(gchar*)); in read_last_orbitals_in_qchem_file()929 g_free(SymOrbitals); in read_last_orbitals_in_qchem_file()950 SymAlphaOrbitals = SymOrbitals; in read_last_orbitals_in_qchem_file()966 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_qchem_file()984 SymAlphaOrbitals = SymOrbitals; in read_last_orbitals_in_qchem_file()994 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_qchem_file()1074 for(i=0;i<k2;i++) SymOrbitals[NumOrb[i]] = g_strdup("UNK"); in read_last_orbitals_in_qchem_file()1085 for(i=0;i<k1;i++) SymOrbitals[NumOrb[i]] = g_strdup("BOYS"); in read_last_orbitals_in_qchem_file()1101 else for(i=0;i<k1;i++) SymOrbitals[NumOrb[i]] = g_strdup("UNK"); in read_last_orbitals_in_qchem_file()[all …]
831 gchar **SymOrbitals; in read_last_orbitals_in_gamess_file() local855 SymOrbitals = g_malloc(NOrb*sizeof(gchar*)); in read_last_orbitals_in_gamess_file()944 g_free(SymOrbitals); in read_last_orbitals_in_gamess_file()965 SymAlphaOrbitals = SymOrbitals; in read_last_orbitals_in_gamess_file()981 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_gamess_file()999 SymAlphaOrbitals = SymOrbitals; in read_last_orbitals_in_gamess_file()1007 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_gamess_file()1110 for(i=0;i<k3;i++) SymOrbitals[NumOrb[i]] = g_strdup(SymOrb[i]); in read_last_orbitals_in_gamess_file()1120 for(i=0;i<k1;i++) SymOrbitals[NumOrb[i]] = g_strdup("BOYS"); in read_last_orbitals_in_gamess_file()1136 else for(i=0;i<k1;i++) SymOrbitals[NumOrb[i]] = g_strdup("UNK"); in read_last_orbitals_in_gamess_file()[all …]
659 gchar **SymOrbitals; in read_last_orbitals_in_nwchem_file() local699 SymOrbitals = g_malloc(NOrb*sizeof(gchar*)); in read_last_orbitals_in_nwchem_file()781 g_free(SymOrbitals); in read_last_orbitals_in_nwchem_file()801 SymAlphaOrbitals = SymOrbitals; in read_last_orbitals_in_nwchem_file()814 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_nwchem_file()829 SymAlphaOrbitals = SymOrbitals; in read_last_orbitals_in_nwchem_file()839 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_nwchem_file()906 SymOrbitals[j] = g_strdup("DELETED"); in read_last_orbitals_in_nwchem_file()918 if(strstr(t,"Symmetry=")) sscanf(strstr(t,"Symmetry=")+strlen("Symmetry="),"%s",SymOrbitals[i]); in read_last_orbitals_in_nwchem_file()919 else SymOrbitals[i] = g_strdup("UNK"); in read_last_orbitals_in_nwchem_file()
1340 gchar **SymOrbitals; in read_last_orbitals_in_gaussian_file() local1407 g_free(SymOrbitals); in read_last_orbitals_in_gaussian_file()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()1743 gchar **SymOrbitals; in read_orbitals_in_gabedit_or_molden_file() local1796 g_free(SymOrbitals); in read_orbitals_in_gabedit_or_molden_file()1874 SymAlphaOrbitals = SymOrbitals; in read_orbitals_in_gabedit_or_molden_file()1882 SymBetaOrbitals = SymOrbitals; in read_orbitals_in_gabedit_or_molden_file()1890 SymAlphaOrbitals = SymOrbitals; in read_orbitals_in_gabedit_or_molden_file()[all …]
1017 gchar **SymOrbitals; in define_standard_orbitlas_from_molpro_orbitals() local1025 SymOrbitals = g_malloc(NAOrb*sizeof(gchar*)); in define_standard_orbitlas_from_molpro_orbitals()1031 SymOrbitals[i] = NULL; in define_standard_orbitlas_from_molpro_orbitals()1056 SymOrbitals[k] = g_strdup(BasisBySym[numsym].Basis[0].sym); in define_standard_orbitlas_from_molpro_orbitals()1094 SymAlphaOrbitals = SymOrbitals ; in define_standard_orbitlas_from_molpro_orbitals()1109 SymBetaOrbitals = SymOrbitals ; in define_standard_orbitlas_from_molpro_orbitals()1122 SymAlphaOrbitals = SymOrbitals ; in define_standard_orbitlas_from_molpro_orbitals()1134 SymBetaOrbitals = SymOrbitals ; in define_standard_orbitlas_from_molpro_orbitals()