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Searched refs:SymBetaOrbitals (Results 1 – 18 of 18) sorted by relevance

/dports/science/gabedit/GabeditSrc251_300720/src/Display/
H A DOrbitalsMopac.c426 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()
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H A DAtomicOrbitals.c207 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()
H A DOrbitals.c162 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()
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H A DwfxOld.c358 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()
H A DGlobalOrb.h89 gchar **SymBetaOrbitals; variable
H A Dwfx.c421 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()
H A DOrbitalsOrca.c627 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_orca_output_file()
656 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_orca_output_file()
H A DOrbitalsNWChem.c814 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_nwchem_file()
839 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_nwchem_file()
H A DOrbitalsNBO.c694 SymBetaOrbitals = SymOrbitals; in read_orbitals_in_nbo_file_alpha_or_beta()
775 SymBetaOrbitals = SymOrbitals; in read_orbitals_in_nbo_file_all()
H A DCaptureOrbitals.c511 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()
H A DOrbitalsQChem.c966 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_qchem_file()
994 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_qchem_file()
H A DOrbitalsGamess.c981 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_gamess_file()
1007 SymBetaOrbitals = SymOrbitals; in read_last_orbitals_in_gamess_file()
H A DOrbitalsMolpro.c1109 SymBetaOrbitals = SymOrbitals ; in define_standard_orbitlas_from_molpro_orbitals()
1134 SymBetaOrbitals = SymOrbitals ; in define_standard_orbitlas_from_molpro_orbitals()
H A DReactivityIndices.c1021 sym[i] = g_strdup(SymBetaOrbitals[i]); in new_beta_list()
H A DBasis.c745 GeomOrb[i].SymBetaOrbitals = NULL; in DefineAtomicNumOrb()
H A DUtilsOrb.c1526 SymBetaOrbitals = NULL; in initialise_global_orbitals_variables()
H A DIntegralOrbitals.c1181 sym[i] = g_strdup(SymBetaOrbitals[i]); in new_beta_list()
/dports/science/gabedit/GabeditSrc251_300720/src/Common/
H A DGabeditType.h411 gchar **SymBetaOrbitals; member