/dports/science/openmx/openmx3.8/source/ |
H A D | Hamiltonian_Cluster_NC.c | 56 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Cluster_NC() 57 tnoA = Spe_Total_CNO[wanA]; in Hamiltonian_Cluster_NC() 112 wanA = WhatSpecies[i]; in Hamiltonian_Cluster_NC() 271 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Cluster_NC() 295 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Cluster_NC() 319 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Cluster_NC() 344 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Cluster_NC() 378 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Cluster_NC() 402 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Cluster_NC() 426 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Cluster_NC() [all …]
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H A D | Hamiltonian_Cluster_SO.c | 43 wanA = WhatSpecies[i]; in Hamiltonian_Cluster_SO() 83 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Cluster_SO() 84 tnoA = Spe_Total_CNO[wanA]; in Hamiltonian_Cluster_SO() 108 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Cluster_SO() 109 tnoA = Spe_Total_CNO[wanA]; in Hamiltonian_Cluster_SO() 122 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Cluster_SO() 123 tnoA = Spe_Total_CNO[wanA]; in Hamiltonian_Cluster_SO() 139 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Cluster_SO() 140 tnoA = Spe_Total_CNO[wanA]; in Hamiltonian_Cluster_SO() 152 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Cluster_SO() [all …]
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H A D | DosMain.c | 479 int wanA,GA_AN,tnoA,i1; in Dos_Gaussian() local 658 int GA_AN,wanA,tnoA; in DosDC_Gaussian() local 831 int wanA,GA_AN,tnoA,i1; in Dos_NEGF() local 1196 wanA=WhatSpecies[i]; in Spectra_Gaussian() 1197 if (Max_tnoA<Spe_Total_CNO[wanA]) Max_tnoA=Spe_Total_CNO[wanA]; in Spectra_Gaussian() 1553 wanA=WhatSpecies[i]; in SpectraDC_Gaussian() 1554 if (Max_tnoA<Spe_Total_CNO[wanA]) Max_tnoA=Spe_Total_CNO[wanA]; in SpectraDC_Gaussian() 1889 wanA=WhatSpecies[i]; in Spectra_Tetrahedron() 1890 if (Max_tnoA<Spe_Total_CNO[wanA]) Max_tnoA=Spe_Total_CNO[wanA]; in Spectra_Tetrahedron() 2329 wanA=WhatSpecies[i]; in Spectra_NEGF() [all …]
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H A D | TRAN_Set_CentOverlap.c | 110 int MA_AN,GA_AN, wanA, tnoA, Anum; in TRAN_Set_CentOverlap() local 134 wanA = WhatSpecies[GA_AN]; in TRAN_Set_CentOverlap() 135 tnoA = Spe_Total_CNO[wanA]; in TRAN_Set_CentOverlap() 199 wanA = WhatSpecies[GA_AN]; in TRAN_Set_CentOverlap() 200 tnoA = Spe_Total_CNO[wanA]; in TRAN_Set_CentOverlap() 251 wanA = WhatSpecies[GA_AN]; in TRAN_Set_CentOverlap() 252 tnoA = Spe_Total_CNO[wanA]; in TRAN_Set_CentOverlap() 303 wanA = WhatSpecies[GA_AN]; in TRAN_Set_CentOverlap() 304 tnoA = Spe_Total_CNO[wanA]; in TRAN_Set_CentOverlap() 344 wanA = WhatSpecies[GA_AN]; in TRAN_Set_CentOverlap() [all …]
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H A D | Hamiltonian_Cluster.c | 24 int wanA,wanB,tnoA,tnoB,Anum,Bnum,NUM; in Hamiltonian_Cluster() local 55 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Cluster() 56 tnoA = Spe_Total_CNO[wanA]; in Hamiltonian_Cluster() 111 wanA = WhatSpecies[i]; in Hamiltonian_Cluster() 112 Anum += Spe_Total_CNO[wanA]; in Hamiltonian_Cluster() 123 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Cluster() 124 tnoA = Spe_Total_CNO[wanA]; in Hamiltonian_Cluster() 157 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Cluster() 158 tnoA = Spe_Total_CNO[wanA]; in Hamiltonian_Cluster()
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H A D | Overlap_Cluster.c | 24 int wanA,wanB,tnoA,tnoB,Anum,Bnum,NUM; in Overlap_Cluster() local 55 wanA = WhatSpecies[GA_AN]; in Overlap_Cluster() 56 tnoA = Spe_Total_CNO[wanA]; in Overlap_Cluster() 114 wanA = WhatSpecies[i]; in Overlap_Cluster() 115 Anum = Anum + Spe_Total_CNO[wanA]; in Overlap_Cluster() 126 wanA = WhatSpecies[GA_AN]; in Overlap_Cluster() 127 tnoA = Spe_Total_CNO[wanA]; in Overlap_Cluster() 162 wanA = WhatSpecies[GA_AN]; in Overlap_Cluster() 163 tnoA = Spe_Total_CNO[wanA]; in Overlap_Cluster()
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H A D | Hamiltonian_Band.c | 26 int i,j,k,wanA,wanB,tnoA,tnoB,Anum,Bnum; in Hamiltonian_Band() local 46 wanA = WhatSpecies[i]; in Hamiltonian_Band() 47 tnoA = Spe_Total_CNO[wanA]; in Hamiltonian_Band() 90 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Band() 91 tnoA = Spe_Total_CNO[wanA]; in Hamiltonian_Band() 137 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Band() 138 tnoA = Spe_Total_CNO[wanA]; in Hamiltonian_Band() 165 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Band() 166 tnoA = Spe_Total_CNO[wanA]; in Hamiltonian_Band()
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H A D | Overlap_Band.c | 26 int i,j,k,wanA,wanB,tnoA,tnoB,Anum,Bnum; in Overlap_Band() local 46 wanA = WhatSpecies[i]; in Overlap_Band() 47 tnoA = Spe_Total_CNO[wanA]; in Overlap_Band() 89 wanA = WhatSpecies[GA_AN]; in Overlap_Band() 90 tnoA = Spe_Total_CNO[wanA]; in Overlap_Band() 135 wanA = WhatSpecies[GA_AN]; in Overlap_Band() 136 tnoA = Spe_Total_CNO[wanA]; in Overlap_Band() 161 wanA = WhatSpecies[GA_AN]; in Overlap_Band() 162 tnoA = Spe_Total_CNO[wanA]; in Overlap_Band()
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H A D | Get_OneD_HS_Col.c | 27 int wanA,wanB,tnoA,tnoB,Anum,Bnum,NUM; in Get_OneD_HS_Col() local 54 wanA = WhatSpecies[GA_AN]; in Get_OneD_HS_Col() 55 tnoA = Spe_Total_CNO[wanA]; in Get_OneD_HS_Col() 110 wanA = WhatSpecies[i]; in Get_OneD_HS_Col() 111 Anum += Spe_Total_CNO[wanA]; in Get_OneD_HS_Col() 122 wanA = WhatSpecies[GA_AN]; in Get_OneD_HS_Col() 123 tnoA = Spe_Total_CNO[wanA]; in Get_OneD_HS_Col()
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H A D | Hamiltonian_Cluster_Hs.c | 33 int wanA,wanB,tnoA,tnoB,Anum,Bnum,NUM; in Hamiltonian_Cluster_Hs() local 67 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Cluster_Hs() 68 tnoA = Spe_Total_CNO[wanA]; in Hamiltonian_Cluster_Hs() 123 wanA = WhatSpecies[i]; in Hamiltonian_Cluster_Hs() 124 Anum += Spe_Total_CNO[wanA]; in Hamiltonian_Cluster_Hs() 135 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Cluster_Hs() 136 tnoA = Spe_Total_CNO[wanA]; in Hamiltonian_Cluster_Hs() 170 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Cluster_Hs() 171 tnoA = Spe_Total_CNO[wanA]; in Hamiltonian_Cluster_Hs()
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H A D | TRAN_Set_MP.c | 23 int Anum, i, wanA, tnoA; in TRAN_Set_MP() local 29 wanA = WhatSpecies[i]; in TRAN_Set_MP() 30 tnoA = Spe_Total_CNO[wanA]; in TRAN_Set_MP()
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H A D | TRAN_DFT.c | 239 int i,j,k,n,n2,wanA; in TRAN_DFT() local 295 wanA = WhatSpecies[i]; in TRAN_DFT() 296 n += Spe_Total_CNO[wanA]; in TRAN_DFT() 491 wanA = WhatSpecies[i]; in TRAN_DFT() 492 n += Spe_Total_CNO[wanA]; in TRAN_DFT() 674 wanA = WhatSpecies[GA_AN]; in TRAN_DFT_Original() 930 wanA = WhatSpecies[GA_AN]; in TRAN_DFT_Original() 1447 wanA = WhatSpecies[GA_AN]; in TRAN_DFT_Kdependent() 1448 tnoA = Spe_Total_CNO[wanA]; in TRAN_DFT_Kdependent() 1483 wanA = WhatSpecies[GA_AN]; in TRAN_DFT_Kdependent() [all …]
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H A D | TRAN_Check_Region_Lead.c | 34 int wanA; in TRAN_Check_Region_Lead() local 51 wanA = WhatSpecies[ct_AN]; in TRAN_Check_Region_Lead() 52 rcutA = Spe_Atom_Cut1[wanA]; in TRAN_Check_Region_Lead()
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H A D | TRAN_DFT_NC.c | 318 wanA = WhatSpecies[GA_AN]; in TRAN_DFT_Original() 319 tnoA = Spe_Total_CNO[wanA]; in TRAN_DFT_Original() 583 wanA = WhatSpecies[GA_AN]; in TRAN_DFT_Original() 624 wanA = WhatSpecies[GA_AN]; in TRAN_DFT_Original() 672 wanA = WhatSpecies[GA_AN]; in TRAN_DFT_Original() 690 wanA = WhatSpecies[GA_AN]; in TRAN_DFT_Original() 738 wanA = WhatSpecies[GA_AN]; in TRAN_DFT_Original() 1183 wanA = WhatSpecies[GA_AN]; in TRAN_DFT_Kdependent() 1184 tnoA = Spe_Total_CNO[wanA]; in TRAN_DFT_Kdependent() 1219 wanA = WhatSpecies[GA_AN]; in TRAN_DFT_Kdependent() [all …]
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H A D | TRAN_Set_CentOverlap_NC.c | 143 int MA_AN,GA_AN, wanA, tnoA, Anum; in TRAN_Set_CentOverlap_NC() local 166 wanA = WhatSpecies[GA_AN]; in TRAN_Set_CentOverlap_NC() 167 tnoA = Spe_Total_CNO[wanA]; in TRAN_Set_CentOverlap_NC() 268 wanA = WhatSpecies[GA_AN]; in TRAN_Set_CentOverlap_NC() 269 tnoA = Spe_Total_CNO[wanA]; in TRAN_Set_CentOverlap_NC() 349 wanA = WhatSpecies[GA_AN]; in TRAN_Set_CentOverlap_NC() 350 tnoA = Spe_Total_CNO[wanA]; in TRAN_Set_CentOverlap_NC() 437 wanA = WhatSpecies[GA_AN]; in TRAN_Set_CentOverlap_NC() 438 tnoA = Spe_Total_CNO[wanA]; in TRAN_Set_CentOverlap_NC() 513 wanA = WhatSpecies[GA_AN]; in TRAN_Set_CentOverlap_NC() [all …]
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H A D | Cluster_DFT_Dosout.c | 79 int n,i,j,l,wanA,n2; in Cluster_Col_Dosout() local 131 wanA = WhatSpecies[i]; in Cluster_Col_Dosout() 650 wanA = WhatSpecies[GA_AN]; in Cluster_Col_Dosout() 651 tnoA = Spe_Total_CNO[wanA]; in Cluster_Col_Dosout() 675 wanA = WhatSpecies[GA_AN]; in Cluster_Col_Dosout() 676 tnoA = Spe_Total_CNO[wanA]; in Cluster_Col_Dosout() 684 wanA = WhatSpecies[GA_AN]; in Cluster_Col_Dosout() 702 wanA = WhatSpecies[GA_AN]; in Cluster_Col_Dosout() 826 int n,i,j,wanA,n2; in Cluster_NonCol_Dosout() local 871 wanA = WhatSpecies[i]; in Cluster_NonCol_Dosout() [all …]
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H A D | Cluster_DFT_ScaLAPACK.c | 281 wanA = WhatSpecies[i]; in Cluster_collinear() 402 wanA = WhatSpecies[i]; in Cluster_collinear() 1006 wanA = WhatSpecies[GA_AN]; in Cluster_collinear() 1007 tnoA = Spe_Total_CNO[wanA]; in Cluster_collinear() 1149 wanA = WhatSpecies[GA_AN]; in Cluster_collinear() 1150 tnoA = Spe_Total_CNO[wanA]; in Cluster_collinear() 1485 wanA = WhatSpecies[i]; in Cluster_non_collinear() 2139 wanA = WhatSpecies[GA_AN]; in Cluster_non_collinear() 2140 tnoA = Spe_Total_CNO[wanA]; in Cluster_non_collinear() 2915 wanA = WhatSpecies[GA_AN]; in Save_DOS_NonCol() [all …]
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H A D | Hamiltonian_Band_NC.c | 25 int i,j,k,wanA,wanB,tnoA,tnoB,Anum,Bnum; in Hamiltonian_Band_NC() local 47 wanA = WhatSpecies[i]; in Hamiltonian_Band_NC() 48 tnoA = Spe_Total_CNO[wanA]; in Hamiltonian_Band_NC() 124 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Band_NC() 125 tnoA = Spe_Total_CNO[wanA]; in Hamiltonian_Band_NC() 197 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Band_NC() 198 tnoA = Spe_Total_CNO[wanA]; in Hamiltonian_Band_NC() 257 wanA = WhatSpecies[GA_AN]; in Hamiltonian_Band_NC() 258 tnoA = Spe_Total_CNO[wanA]; in Hamiltonian_Band_NC()
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H A D | Cluster_DFT.c | 231 wanA = WhatSpecies[i]; in Cluster_collinear() 1067 wanA = WhatSpecies[GA_AN]; in Cluster_collinear() 1068 tnoA = Spe_Total_CNO[wanA]; in Cluster_collinear() 1210 wanA = WhatSpecies[GA_AN]; in Cluster_collinear() 1211 tnoA = Spe_Total_CNO[wanA]; in Cluster_collinear() 1554 wanA = WhatSpecies[i]; in Cluster_non_collinear() 2208 wanA = WhatSpecies[GA_AN]; in Cluster_non_collinear() 2209 tnoA = Spe_Total_CNO[wanA]; in Cluster_non_collinear() 2780 wanA = WhatSpecies[eAN0]; in Save_DOS_Col() 2984 wanA = WhatSpecies[GA_AN]; in Save_DOS_NonCol() [all …]
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H A D | TRAN_Apply_Bias2e.c | 54 int GA_AN,wanA,tnoA; in TRAN_Apply_Bias2e() local 67 wanA = WhatSpecies[GA_AN]; in TRAN_Apply_Bias2e() 68 tnoA = Spe_Total_CNO[wanA]; in TRAN_Apply_Bias2e()
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H A D | EC.c | 499 wanA = WhatSpecies[Gi]; in EC_Col3() 1403 wanA = WhatSpecies[Gc_AN]; in EC_Col3() 1404 tno1 = Spe_Total_CNO[wanA]; in EC_Col3() 1467 wanA = WhatSpecies[GA_AN]; in EC_Col3() 2453 wanA = WhatSpecies[Gc_AN]; in EC_Col2() 2601 wanA = WhatSpecies[Gc_AN]; in EC_Col2() 2632 wanA = WhatSpecies[Gc_AN]; in EC_Col2() 2670 wanA = WhatSpecies[GA_AN]; in EC_Col2() 2727 wanA = WhatSpecies[Gc_AN]; in EC_Col2() 4079 wanA = WhatSpecies[Gi]; in DC_NonCol() [all …]
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H A D | TRAN_Check_Region.c | 36 int wanA; in TRAN_Check_Region() local 59 wanA = WhatSpecies[ct_AN]; in TRAN_Check_Region() 60 rcutA = Spe_Atom_Cut1[wanA]; in TRAN_Check_Region()
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H A D | Divide_Conquer.c | 681 wanA = WhatSpecies[Gi]; in DC_Col() 1032 wanA = WhatSpecies[Gc_AN]; in DC_Col() 1033 tno1 = Spe_Total_CNO[wanA]; in DC_Col() 1262 wanA = WhatSpecies[Gc_AN]; in DC_Col() 1263 tno1 = Spe_Total_CNO[wanA]; in DC_Col() 1553 wanA = WhatSpecies[Gi]; in DC_NonCol() 1604 wanA = WhatSpecies[Gc_AN]; in DC_NonCol() 2223 wanA = WhatSpecies[Gi]; in DC_NonCol() 2639 wanA = WhatSpecies[Gc_AN]; in DC_NonCol() 2793 wanA = WhatSpecies[Gc_AN]; in DC_NonCol() [all …]
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H A D | TRAN_Calc_GridBound.c | 55 int ct_AN,ct_AN2,wanA,wanB; in TRAN_Calc_GridBound() local 106 wanA = WhatSpecies[ct_AN]; in TRAN_Calc_GridBound() 107 rcutA = Spe_Atom_Cut1[wanA]; in TRAN_Calc_GridBound() 187 wanA = WhatSpecies[ct_AN]; in TRAN_Calc_GridBound() 188 rcutA = Spe_Atom_Cut1[wanA]; in TRAN_Calc_GridBound()
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H A D | Band_DFT_Col_ScaLAPACK.c | 286 wanA = WhatSpecies[i]; in Band_DFT_Col_ScaLAPACK() 287 n += Spe_Total_CNO[wanA]; in Band_DFT_Col_ScaLAPACK() 775 wanA = WhatSpecies[GA_AN]; in Band_DFT_Col_ScaLAPACK() 776 tnoA = Spe_Total_CNO[wanA]; in Band_DFT_Col_ScaLAPACK() 1441 wanA = WhatSpecies[GA_AN]; in Band_DFT_Col_ScaLAPACK() 1442 tnoA = Spe_Total_CNO[wanA]; in Band_DFT_Col_ScaLAPACK() 1663 wanA = WhatSpecies[GA_AN]; in Band_DFT_Col_ScaLAPACK() 1876 wanA = WhatSpecies[GA_AN]; in Band_DFT_Col_ScaLAPACK() 1927 wanA = WhatSpecies[GA_AN]; in Band_DFT_Col_ScaLAPACK() 2321 wanA = WhatSpecies[GA_AN]; in Band_DFT_Col_ScaLAPACK() [all …]
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