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Searched refs:wanA (Results 1 – 25 of 56) sorted by relevance

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/dports/science/openmx/openmx3.8/source/
H A DHamiltonian_Cluster_NC.c56 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()
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H A DHamiltonian_Cluster_SO.c43 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()
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H A DDosMain.c479 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()
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H A DTRAN_Set_CentOverlap.c110 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()
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H A DHamiltonian_Cluster.c24 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()
H A DOverlap_Cluster.c24 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()
H A DHamiltonian_Band.c26 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()
H A DOverlap_Band.c26 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()
H A DGet_OneD_HS_Col.c27 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()
H A DHamiltonian_Cluster_Hs.c33 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()
H A DTRAN_Set_MP.c23 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()
H A DTRAN_DFT.c239 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()
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H A DTRAN_Check_Region_Lead.c34 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()
H A DTRAN_DFT_NC.c318 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()
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H A DTRAN_Set_CentOverlap_NC.c143 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()
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H A DCluster_DFT_Dosout.c79 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()
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H A DCluster_DFT_ScaLAPACK.c281 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()
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H A DHamiltonian_Band_NC.c25 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()
H A DCluster_DFT.c231 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()
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H A DTRAN_Apply_Bias2e.c54 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()
H A DEC.c499 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()
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H A DTRAN_Check_Region.c36 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()
H A DDivide_Conquer.c681 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()
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H A DTRAN_Calc_GridBound.c55 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()
H A DBand_DFT_Col_ScaLAPACK.c286 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()
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