Searched refs:EnerAlphaOrbitals (Results 1 – 19 of 19) sorted by relevance
43 fprintf(file," Ene= %lf\n",GeomOrb[i].EnerAlphaOrbitals[j]); in save_ao_orbitals_gabedit_format()202 GeomOrb[i].EnerAlphaOrbitals = NULL; in init_atomic_orbitals()233 AtEnerAlphaOrbitals = GeomOrb[i].EnerAlphaOrbitals; in free_atomic_orbitals()437 GeomOrb[j].EnerAlphaOrbitals = g_malloc(GeomOrb[j].NAOrb*sizeof(gdouble)); in read_atomic_orbitals_in_gabedit()449 GeomOrb[j].EnerAlphaOrbitals[GeomOrb[j].NAlphaOrb] = EnerOrbitals[i]; in read_atomic_orbitals_in_gabedit()486 GeomOrb[j].EnerAlphaOrbitals = g_malloc(GeomOrb[j].NAOrb*sizeof(gdouble)); in read_atomic_orbitals_in_gabedit()497 GeomOrb[j].EnerAlphaOrbitals[GeomOrb[j].NAlphaOrb] = EnerOrbitals[i]; in read_atomic_orbitals_in_gabedit()556 GeomOrb[j].EnerBetaOrbitals = GeomOrb[j].EnerAlphaOrbitals; in read_gabedit_atomic_orbitals()
569 EnerAlphaOrbitals = g_malloc(NOrb*sizeof(gdouble)); in set_ener_orbitals_comp()571 for(i=0;i<NOrb;i++) EnerAlphaOrbitals[i] = 0.0; in set_ener_orbitals_comp()576 EnerAlphaOrbitals = g_malloc(NOrb*sizeof(gdouble)); in set_ener_orbitals_comp()577 for(i=0;i<NOrb;i++) EnerAlphaOrbitals[i] = 0.0; in set_ener_orbitals_comp()625 EnerAlphaOrbitals = g_malloc(NOrb*sizeof(gdouble)); in set_ener_orbitals_nocomp()627 for(i=0;i<NOrb;i++) EnerAlphaOrbitals[i] = 0.0; in set_ener_orbitals_nocomp()634 EnerAlphaOrbitals = g_malloc(NOrb*sizeof(gdouble)); in set_ener_orbitals_nocomp()635 for(i=0;i<NOrb;i++) EnerAlphaOrbitals[i] = 0.0; in set_ener_orbitals_nocomp()658 EnerAlphaOrbitals = g_malloc(NOrb*sizeof(gdouble)); in set_ener_orbitals()660 for(i=0;i<NOrb;i++) EnerAlphaOrbitals[i] = 0.0; in set_ener_orbitals()[all …]
121 if(EnerAlphaOrbitals) in free_orbitals()122 g_free(EnerAlphaOrbitals); in free_orbitals()123 EnerAlphaOrbitals = NULL; in free_orbitals()128 if(EnerAlphaOrbitals) in free_orbitals()129 g_free(EnerAlphaOrbitals); in free_orbitals()130 EnerAlphaOrbitals = NULL; in free_orbitals()1422 EnerAlphaOrbitals = EnerOrbitals; in read_last_orbitals_in_gaussian_file()1451 EnerAlphaOrbitals = EnerOrbitals; in read_last_orbitals_in_gaussian_file()1725 EnerAlphaOrbitals = EnerOrbitals; in read_last_orbitals_in_gaussian_file()1872 EnerAlphaOrbitals = EnerOrbitals; in read_orbitals_in_gabedit_or_molden_file()[all …]
296 EnerAlphaOrbitals = g_malloc(NOrb*sizeof(gdouble)); in read_orbitals_from_wfx_file()301 EnerAlphaOrbitals[iA] = energies[i]; in read_orbitals_from_wfx_file()304 for(i=nA;i<NOrb;i++) EnerAlphaOrbitals[i] = 0.0; in read_orbitals_from_wfx_file()
83 gdouble *EnerAlphaOrbitals; variable
358 EnerAlphaOrbitals = g_malloc(NOrb*sizeof(gdouble)); in read_orbitals_from_wfx_file()363 EnerAlphaOrbitals[iA] = energies[i]; in read_orbitals_from_wfx_file()366 for(i=nA;i<NOrb;i++) EnerAlphaOrbitals[i] = 0.0; in read_orbitals_from_wfx_file()574 for(j=0;j<NAlphaOrb;j++) fprintf(file," %0.12e\n", EnerAlphaOrbitals[j]); in export_to_wfx_file()
608 EnerAlphaOrbitals = EnerOrbitals; in read_last_orbitals_in_orca_output_file()639 g_free(EnerAlphaOrbitals); in read_last_orbitals_in_orca_output_file()648 EnerAlphaOrbitals = EnerOrbitals; in read_last_orbitals_in_orca_output_file()
796 energyi = EnerAlphaOrbitals[i]; in apply_reactivity_indices_FMO()797 energyj = EnerAlphaOrbitals[j]; in apply_reactivity_indices_FMO()814 energyi = EnerAlphaOrbitals[i]; in apply_reactivity_indices_FMO()965 Energies[i] = EnerAlphaOrbitals[i]; in new_alpha_list()
800 EnerAlphaOrbitals = EnerOrbitals; in read_last_orbitals_in_nwchem_file()828 EnerAlphaOrbitals = EnerOrbitals; in read_last_orbitals_in_nwchem_file()949 EnerAlphaOrbitals = EnerOrbitals; in read_last_orbitals_in_nwchem_file()
948 EnerAlphaOrbitals = EnerOrbitals; in read_last_orbitals_in_qchem_file()983 EnerAlphaOrbitals = EnerOrbitals; in read_last_orbitals_in_qchem_file()1136 EnerAlphaOrbitals = EnerOrbitals; in read_last_orbitals_in_qchem_file()
963 EnerAlphaOrbitals = EnerOrbitals; in read_last_orbitals_in_gamess_file()998 EnerAlphaOrbitals = EnerOrbitals; in read_last_orbitals_in_gamess_file()1172 EnerAlphaOrbitals = EnerOrbitals; in read_last_orbitals_in_gamess_file()
684 EnerAlphaOrbitals = EnerOrbitals; in read_orbitals_in_nbo_file_alpha_or_beta()765 EnerAlphaOrbitals = EnerOrbitals; in read_orbitals_in_nbo_file_all()
1804 de = exp(-alpha*(eHOMO-EnerAlphaOrbitals[k1])); in get_value_fed()1822 de = exp(alpha*(eLUMO-EnerAlphaOrbitals[k1])); in get_value_fed()1851 e =EnerAlphaOrbitals[0]; in get_energy_homo()1853 if(OccAlphaOrbitals[k]>1e-8 && EnerAlphaOrbitals[k]>e) e =EnerAlphaOrbitals[k]; in get_energy_homo()1867 e =EnerAlphaOrbitals[0]; in get_energy_lumo()1870 if(begin || EnerAlphaOrbitals[k]<e) in get_energy_lumo()1872 e =EnerAlphaOrbitals[k]; in get_energy_lumo()
447 if(showEnergyButton) eLabel = g_strdup_printf(" E=%0.6e ",EnerAlphaOrbitals[ii]); in apply_capture_orbitals()951 Energies[i] = EnerAlphaOrbitals[i]; in new_alpha_list()
1083 EnerAlphaOrbitals = EnerOrbitals; in define_standard_orbitlas_from_molpro_orbitals()1115 EnerAlphaOrbitals = EnerOrbitals; in define_standard_orbitlas_from_molpro_orbitals()
70 EnerAlphaOrbitals = NULL; in InitializeAll()1520 EnerAlphaOrbitals = NULL; in initialise_global_orbitals_variables()
740 GeomOrb[i].EnerAlphaOrbitals = NULL; in DefineAtomicNumOrb()
1125 Energies[i] = EnerAlphaOrbitals[i]; in new_alpha_list()
406 gdouble *EnerAlphaOrbitals; member