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Searched refs:CoefOrbitals (Results 1 – 9 of 9) sorted by relevance

/dports/science/gabedit/GabeditSrc251_300720/src/Display/
H A DOrbitalsOrca.c515 &CoefOrbitals[NumOrb[0]][i], in read_one_block_orbitals_in_orca_output_file()
516 &CoefOrbitals[NumOrb[1]][i], in read_one_block_orbitals_in_orca_output_file()
517 &CoefOrbitals[NumOrb[2]][i], in read_one_block_orbitals_in_orca_output_file()
518 &CoefOrbitals[NumOrb[3]][i], in read_one_block_orbitals_in_orca_output_file()
519 &CoefOrbitals[NumOrb[4]][i], in read_one_block_orbitals_in_orca_output_file()
520 &CoefOrbitals[NumOrb[5]][i]); in read_one_block_orbitals_in_orca_output_file()
542 gdouble **CoefOrbitals; in read_last_orbitals_in_orca_output_file() local
594 CoefOrbitals = CreateTable2(NOrb); in read_last_orbitals_in_orca_output_file()
633 FreeTable2(CoefOrbitals,NOrb); in read_last_orbitals_in_orca_output_file()
654 CoefBetaOrbitals = CoefOrbitals; in read_last_orbitals_in_orca_output_file()
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H A DAtomicOrbitals.c265 gdouble **CoefOrbitals; in read_atomic_orbitals_in_gabedit() local
295 CoefOrbitals = CreateTable2(NOrb); in read_atomic_orbitals_in_gabedit()
318 FreeTable2(CoefOrbitals,NOrb); in read_atomic_orbitals_in_gabedit()
412 sscanf(t,"%d %lf",&idump,&CoefOrbitals[n][i]); in read_atomic_orbitals_in_gabedit()
453 GeomOrb[j].CoefAlphaOrbitals[GeomOrb[j].NAlphaOrb][k] = CoefOrbitals[i][k]; in read_atomic_orbitals_in_gabedit()
477 GeomOrb[j].CoefBetaOrbitals[GeomOrb[j].NBetaOrb][k] = CoefOrbitals[i][k]; in read_atomic_orbitals_in_gabedit()
501 GeomOrb[j].CoefAlphaOrbitals[GeomOrb[j].NAlphaOrb][k] = CoefOrbitals[i][k]; in read_atomic_orbitals_in_gabedit()
523 GeomOrb[j].CoefBetaOrbitals[GeomOrb[j].NBetaOrb][k] = CoefOrbitals[i][k]; in read_atomic_orbitals_in_gabedit()
H A DOrbitalsNBO.c627 gdouble **CoefOrbitals; in read_orbitals_in_nbo_file_alpha_or_beta() local
658 CoefOrbitals = CreateTable2(NOrb); in read_orbitals_in_nbo_file_alpha_or_beta()
668 if(om) CoefOrbitals[i][j] = dum; in read_orbitals_in_nbo_file_alpha_or_beta()
669 else CoefOrbitals[j][i] = dum; in read_orbitals_in_nbo_file_alpha_or_beta()
683 CoefAlphaOrbitals = CoefOrbitals; in read_orbitals_in_nbo_file_alpha_or_beta()
691 CoefBetaOrbitals = CoefOrbitals; in read_orbitals_in_nbo_file_alpha_or_beta()
712 gdouble **CoefOrbitals; in read_orbitals_in_nbo_file_all() local
741 CoefOrbitals = CreateTable2(NOrb); in read_orbitals_in_nbo_file_all()
752 else CoefOrbitals[j][i] = dum; in read_orbitals_in_nbo_file_all()
764 CoefAlphaOrbitals = CoefOrbitals; in read_orbitals_in_nbo_file_all()
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H A DOrbitals.c1338 gdouble **CoefOrbitals; in read_last_orbitals_in_gaussian_file() local
1364 CoefOrbitals = CreateTable2(NOrb); in read_last_orbitals_in_gaussian_file()
1405 FreeTable2(CoefOrbitals,NOrb); in read_last_orbitals_in_gaussian_file()
1542 sscanf(tmp,"%lf %lf %lf %lf %lf",&CoefOrbitals[NumOrb[0]][i],&CoefOrbitals[NumOrb[1]][i], in read_last_orbitals_in_gaussian_file()
1543 &CoefOrbitals[NumOrb[2]][i],&CoefOrbitals[NumOrb[3]][i],&CoefOrbitals[NumOrb[4]][i]); in read_last_orbitals_in_gaussian_file()
1724 CoefAlphaOrbitals = CoefOrbitals; in read_last_orbitals_in_gaussian_file()
1740 gdouble **CoefOrbitals; in read_orbitals_in_gabedit_or_molden_file() local
1767 CoefOrbitals = CreateTable2(NOrb); in read_orbitals_in_gabedit_or_molden_file()
1794 FreeTable2(CoefOrbitals,NOrb); in read_orbitals_in_gabedit_or_molden_file()
1879 CoefBetaOrbitals = CoefOrbitals; in read_orbitals_in_gabedit_or_molden_file()
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H A DOrbitalsNWChem.c656 gdouble **CoefOrbitals; in read_last_orbitals_in_nwchem_file() local
695 CoefOrbitals = CreateTable2(NOrb); in read_last_orbitals_in_nwchem_file()
779 FreeTable2(CoefOrbitals,NOrb); in read_last_orbitals_in_nwchem_file()
799 CoefAlphaOrbitals = CoefOrbitals; in read_last_orbitals_in_nwchem_file()
812 CoefBetaOrbitals = CoefOrbitals; in read_last_orbitals_in_nwchem_file()
827 CoefAlphaOrbitals = CoefOrbitals; in read_last_orbitals_in_nwchem_file()
836 CoefBetaOrbitals = CoefOrbitals; in read_last_orbitals_in_nwchem_file()
907 for(i=0;i<NOrb;i++) CoefOrbitals[j][i]=0.0; in read_last_orbitals_in_nwchem_file()
930 if(k==2 && j>=0 && j<=NOrb) CoefOrbitals[i][j-1]=c; in read_last_orbitals_in_nwchem_file()
935 if(k==2 && j>=0 && j<=NOrb) CoefOrbitals[i][j-1]=c; in read_last_orbitals_in_nwchem_file()
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H A DOrbitalsMopac.c665 static gboolean normalize_orbitals(gchar* FileName, gdouble**CoefOrbitals) in normalize_orbitals() argument
684 ovOM += 2*CoefOrbitals[i][k]*CoefOrbitals[i][l]*S[kk++]; in normalize_orbitals()
686 ovOM += CoefOrbitals[i][k]*CoefOrbitals[i][l]*S[kk++]; in normalize_orbitals()
692 CoefOrbitals[i][k] *= ovOM; in normalize_orbitals()
772 static gboolean orthonormalize_orbitals_diag(gchar* FileName, gdouble**CoefOrbitals, gint nb, gint … in orthonormalize_orbitals_diag() argument
804 Smol[kk++] = overlapOM(CoefOrbitals[i], CoefOrbitals[j], S); in orthonormalize_orbitals_diag()
940 for(k=0;k<no;k++) V[i][j] += Sm12[k][i]*CoefOrbitals[k+nb][j]; in orthonormalize_orbitals_diag()
945 CoefOrbitals[nb+i][k] = V[i][k]; in orthonormalize_orbitals_diag()
957 printf("%f ", overlapOM(CoefOrbitals[i], CoefOrbitals[j], S)); in orthonormalize_orbitals_diag()
969 static gboolean orthonormalize_orbitals(gchar* FileName, gdouble**CoefOrbitals, gint nb, gint ne) in orthonormalize_orbitals() argument
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H A DOrbitalsQChem.c821 gdouble **CoefOrbitals; in read_last_orbitals_in_qchem_file() local
844 CoefOrbitals = CreateTable2(NOrb); in read_last_orbitals_in_qchem_file()
927 FreeTable2(CoefOrbitals,NOrb); in read_last_orbitals_in_qchem_file()
947 CoefAlphaOrbitals = CoefOrbitals; in read_last_orbitals_in_qchem_file()
964 CoefBetaOrbitals = CoefOrbitals; in read_last_orbitals_in_qchem_file()
982 CoefAlphaOrbitals = CoefOrbitals; in read_last_orbitals_in_qchem_file()
991 CoefBetaOrbitals = CoefOrbitals; in read_last_orbitals_in_qchem_file()
1109 for(j=0;j<k;j++) CoefOrbitals[NumOrb[j]][i]=atof(dum[j]); in read_last_orbitals_in_qchem_file()
1122 CoefOrbitals[j][i]=0.0; in read_last_orbitals_in_qchem_file()
1135 CoefAlphaOrbitals = CoefOrbitals; in read_last_orbitals_in_qchem_file()
H A DOrbitalsGamess.c829 gdouble **CoefOrbitals; in read_last_orbitals_in_gamess_file() local
853 CoefOrbitals = CreateTable2(NOrb); in read_last_orbitals_in_gamess_file()
942 FreeTable2(CoefOrbitals,NOrb); in read_last_orbitals_in_gamess_file()
962 CoefAlphaOrbitals = CoefOrbitals; in read_last_orbitals_in_gamess_file()
979 CoefBetaOrbitals = CoefOrbitals; in read_last_orbitals_in_gamess_file()
997 CoefAlphaOrbitals = CoefOrbitals; in read_last_orbitals_in_gamess_file()
1004 CoefBetaOrbitals = CoefOrbitals; in read_last_orbitals_in_gamess_file()
1144 for(j=0;j<k;j++) CoefOrbitals[NumOrb[j]][i]=atof(dum[j]); in read_last_orbitals_in_gamess_file()
1158 CoefOrbitals[j][i]=0.0; in read_last_orbitals_in_gamess_file()
1171 CoefAlphaOrbitals = CoefOrbitals; in read_last_orbitals_in_gamess_file()
H A DOrbitalsMolpro.c1014 gdouble **CoefOrbitals; in define_standard_orbitlas_from_molpro_orbitals() local
1022 CoefOrbitals = CreateTable2(NAOrb); in define_standard_orbitlas_from_molpro_orbitals()
1033 CoefOrbitals[i][j] = 0.0; in define_standard_orbitlas_from_molpro_orbitals()
1066 CoefOrbitals[k][kp] = c*BasisBySym[numsym].Basis[n].signe[ic]; in define_standard_orbitlas_from_molpro_orbitals()
1082 CoefAlphaOrbitals = CoefOrbitals ; in define_standard_orbitlas_from_molpro_orbitals()
1097 CoefBetaOrbitals = CoefOrbitals ; in define_standard_orbitlas_from_molpro_orbitals()
1114 CoefAlphaOrbitals = CoefOrbitals ; in define_standard_orbitlas_from_molpro_orbitals()
1127 CoefBetaOrbitals = CoefOrbitals ; in define_standard_orbitlas_from_molpro_orbitals()