Searched refs:CoefOrbitals (Results 1 – 9 of 9) sorted by relevance
/dports/science/gabedit/GabeditSrc251_300720/src/Display/ |
H A D | OrbitalsOrca.c | 515 &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() [all …]
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H A D | AtomicOrbitals.c | 265 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()
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H A D | OrbitalsNBO.c | 627 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() [all …]
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H A D | Orbitals.c | 1338 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() [all …]
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H A D | OrbitalsNWChem.c | 656 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() [all …]
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H A D | OrbitalsMopac.c | 665 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 [all …]
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H A D | OrbitalsQChem.c | 821 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()
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H A D | OrbitalsGamess.c | 829 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()
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H A D | OrbitalsMolpro.c | 1014 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()
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