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Searched refs:Cwan (Results 1 – 25 of 55) sorted by relevance

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/dports/science/openmx/openmx3.8/source/
H A DCont_Matrix3.c21 int p,q,p0,q0,al,be,Cwan; in Cont_Matrix3() local
26 Cwan = WhatSpecies[Gc_AN]; in Cont_Matrix3()
30 for (al=0; al<Spe_Total_CNO[Cwan]; al++){ in Cont_Matrix3()
31 for (be=0; be<Spe_Total_CNO[Cwan]; be++){ in Cont_Matrix3()
33 for (p=0; p<Spe_Specified_Num[Cwan][al]; p++){ in Cont_Matrix3()
34 p0 = Spe_Trans_Orbital[Cwan][al][p]; in Cont_Matrix3()
35 for (q=0; q<Spe_Specified_Num[Cwan][be]; q++){ in Cont_Matrix3()
36 q0 = Spe_Trans_Orbital[Cwan][be][q]; in Cont_Matrix3()
H A DFree_Arrays.c340 Cwan = WhatSpecies[Gc_AN]; in array0()
341 tno0 = Spe_Total_NO[Cwan]; in array0()
398 Cwan = WhatSpecies[Gc_AN]; in array0()
520 Cwan = WhatSpecies[Gc_AN]; in array0()
577 Cwan = WhatSpecies[Gc_AN]; in array0()
609 Cwan = WhatSpecies[Gc_AN]; in array0()
668 Cwan = WhatSpecies[Gc_AN]; in array0()
852 Cwan = WhatSpecies[Gc_AN]; in array0()
938 Cwan = WhatSpecies[Gc_AN]; in array0()
1030 Cwan = WhatSpecies[Gc_AN]; in array0()
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H A DSet_Initial_DM.c27 int Mc_AN,Gc_AN,h_AN,Gh_AN,Cwan,Hwan; in Set_Initial_DM() local
45 Cwan = WhatSpecies[Gc_AN]; in Set_Initial_DM()
49 for (i=0; i<Spe_Total_NO[Cwan]; i++){ in Set_Initial_DM()
75 Cwan = WhatSpecies[i]; in Set_Initial_DM()
76 TZ = TZ + Spe_Core_Charge[Cwan]; in Set_Initial_DM()
95 Cwan = WhatSpecies[Gc_AN]; in Set_Initial_DM()
97 for (i=0; i<Spe_Total_NO[Cwan]; i++){ in Set_Initial_DM()
H A DMixing_H.c117 Cwan = WhatSpecies[Gc_AN]; in Pulay_Mixing_H_MultiSecant()
172 Cwan = WhatSpecies[Gc_AN]; in Pulay_Mixing_H_MultiSecant()
191 Cwan = WhatSpecies[Gc_AN]; in Pulay_Mixing_H_MultiSecant()
219 Cwan = WhatSpecies[Gc_AN]; in Pulay_Mixing_H_MultiSecant()
384 Cwan = WhatSpecies[Gc_AN]; in Pulay_Mixing_H_MultiSecant()
472 Cwan = WhatSpecies[Gc_AN]; in Pulay_Mixing_H_MultiSecant()
628 Cwan = WhatSpecies[Gc_AN]; in Pulay_Mixing_H_MultiSecant()
829 Cwan = WhatSpecies[Gc_AN]; in Pulay_Mixing_H_MultiSecant()
865 Cwan = WhatSpecies[Gc_AN]; in Pulay_Mixing_H_MultiSecant()
939 Cwan = WhatSpecies[Gc_AN]; in Pulay_Mixing_H_MultiSecant()
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H A DOpt_Contraction.c288 Cwan = WhatSpecies[Gc_AN]; in Atoms_Opt_Contraction_DIIS()
302 Cwan = WhatSpecies[Gc_AN]; in Atoms_Opt_Contraction_DIIS()
317 Cwan = WhatSpecies[Gc_AN]; in Atoms_Opt_Contraction_DIIS()
338 Cwan = WhatSpecies[Gc_AN]; in Atoms_Opt_Contraction_DIIS()
403 Cwan = WhatSpecies[Gc_AN]; in Atoms_Opt_Contraction_DIIS()
437 Cwan = WhatSpecies[Gc_AN]; in Atoms_Opt_Contraction_DIIS()
1225 if (wan==Cwan){ in Species_Opt_Contraction_DIIS()
1915 if (wan==Cwan){ in Species_Opt_Contraction_EDIIS()
2113 Cwan = WhatSpecies[Gc_AN]; in D_RCntCoes()
2535 for (Cwan=0; Cwan<SpeciesNum; Cwan++){ in NormD_ACnt()
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H A DCont_Matrix0.c21 int p,q,p0,q0,al,be,Cwan,Hwan; in Cont_Matrix0() local
26 Cwan = WhatSpecies[Gc_AN]; in Cont_Matrix0()
33 for (al=0; al<Spe_Total_CNO[Cwan]; al++){ in Cont_Matrix0()
37 for (p=0; p<Spe_Specified_Num[Cwan][al]; p++){ in Cont_Matrix0()
38 p0 = Spe_Trans_Orbital[Cwan][al][p]; in Cont_Matrix0()
H A DCont_Matrix1.c21 int p,q,p0,q0,al,be,Cwan,Hwan; in Cont_Matrix1() local
26 Cwan = WhatSpecies[Gc_AN]; in Cont_Matrix1()
33 for (al=0; al<Spe_Total_CNO[Cwan]; al++){ in Cont_Matrix1()
40 for (p=0; p<Spe_Specified_Num[Cwan][al]; p++){ in Cont_Matrix1()
41 p0 = Spe_Trans_Orbital[Cwan][al][p]; in Cont_Matrix1()
H A DEff_Hub_Pot.c34 int Cwan,Hwan,Mul1,tno0,tno1,tno2; in Eff_Hub_Pot() local
73 Cwan = WhatSpecies[Gc_AN]; in Eff_Hub_Pot()
75 tno0 = Spe_Total_NO[Cwan]; in Eff_Hub_Pot()
122 Cwan = WhatSpecies[Gc_AN]; in H_U_onsite()
124 tno0 = Spe_Total_NO[Cwan]; in H_U_onsite()
165 Cwan = WhatSpecies[Gc_AN]; in H_U_onsite()
167 tno0 = Spe_Total_NO[Cwan]; in H_U_onsite()
413 Cwan = WhatSpecies[Gc_AN]; in H_U_full()
415 tno0 = Spe_Total_NO[Cwan]; in H_U_full()
474 Cwan = WhatSpecies[Gc_AN]; in H_U_full()
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H A DContract_iHNL.c21 int p,q,p0,q0,al,be,Cwan,Hwan; in Contract_iHNL() local
26 Cwan = WhatSpecies[Gc_AN]; in Contract_iHNL()
33 for (al=0; al<Spe_Total_CNO[Cwan]; al++){ in Contract_iHNL()
38 for (p=0; p<Spe_Specified_Num[Cwan][al]; p++){ in Contract_iHNL()
39 p0 = Spe_Trans_Orbital[Cwan][al][p]; in Contract_iHNL()
H A DCont_Matrix2.c22 int p,q,p0,q0,al,be,Cwan,Hwan; in Cont_Matrix2() local
44 Cwan = WhatSpecies[Gc_AN]; in Cont_Matrix2()
50 for (al=0; al<Spe_Total_CNO[Cwan]; al++){ in Cont_Matrix2()
58 for (p=0; p<Spe_Specified_Num[Cwan][al]; p++){ in Cont_Matrix2()
59 p0 = Spe_Trans_Orbital[Cwan][al][p]; in Cont_Matrix2()
H A DContract_Hamiltonian.c23 int p,q,p0,q0,al,be,Cwan,Hwan; in Contract_Hamiltonian() local
28 Cwan = WhatSpecies[Gc_AN]; in Contract_Hamiltonian()
35 for (al=0; al<Spe_Total_CNO[Cwan]; al++){ in Contract_Hamiltonian()
42 for (p=0; p<Spe_Specified_Num[Cwan][al]; p++){ in Contract_Hamiltonian()
43 p0 = Spe_Trans_Orbital[Cwan][al][p]; in Contract_Hamiltonian()
H A DTotal_Energy.c330 Cwan = WhatSpecies[Gc_AN]; in Calc_Ekin()
389 Cwan = WhatSpecies[Gc_AN]; in Calc_Ekin()
437 Cwan = WhatSpecies[Gc_AN]; in Calc_Ekin()
603 Cwan = WhatSpecies[Gc_AN]; in Calc_Ena()
652 Cwan = WhatSpecies[Gc_AN]; in Calc_Ena()
814 Cwan = WhatSpecies[Gc_AN]; in Calc_Enl()
904 Cwan = WhatSpecies[Gc_AN]; in Calc_Enl()
2262 Spe_PAO_XV[Cwan], Spe_PAO_RV[Cwan], Spe_Atomic_Den[Cwan]); in Calc_EXC_EH1()
2424 Spe_VPS_XV[Cwan], Spe_VPS_RV[Cwan], Spe_Atomic_PCC[Cwan]); in Calc_EXC_EH1()
2485 Spe_PAO_XV[Cwan], Spe_PAO_RV[Cwan], Spe_Atomic_Den[Cwan]); in Calc_EXC_EH1()
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H A DTRAN_Deallocate_RestartFile.c23 int i, k, Mc_AN, Gc_AN, tno0, Cwan, tno1, Gh_AN,m , h_AN, Hwan; in TRAN_Deallocate_RestartFile() local
84 Cwan = WhatSpecies_t[Gc_AN]; in TRAN_Deallocate_RestartFile()
85 tno0 = Spe_Total_NO_t[Cwan]; in TRAN_Deallocate_RestartFile()
117 Cwan = WhatSpecies_t[Gc_AN]; in TRAN_Deallocate_RestartFile()
118 tno0 = Spe_Total_NO_t[Cwan]; in TRAN_Deallocate_RestartFile()
149 Cwan = WhatSpecies_t[Gc_AN]; in TRAN_Deallocate_RestartFile()
150 tno0 = Spe_Total_NO_t[Cwan]; in TRAN_Deallocate_RestartFile()
H A Dtruncation.c596 Cwan = WhatSpecies[Gc_AN]; in truncation()
680 Cwan = WhatSpecies[Gc_AN]; in truncation()
724 Cwan = WhatSpecies[Gc_AN]; in truncation()
768 Cwan = WhatSpecies[Gc_AN]; in truncation()
812 Cwan = WhatSpecies[Gc_AN]; in truncation()
813 tno0 = Spe_Total_NO[Cwan]; in truncation()
844 Cwan = WhatSpecies[Gc_AN]; in truncation()
888 Cwan = WhatSpecies[Gc_AN]; in truncation()
889 tno0 = Spe_Total_NO[Cwan]; in truncation()
979 Cwan = WhatSpecies[Gc_AN]; in truncation()
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H A DTRAN_Output_Trans_HS.c346 Cwan = WhatSpecies[Gc_AN]; in TRAN_Output_Trans_HS_Normal()
489 Cwan = WhatSpecies[Gc_AN]; in TRAN_Output_Trans_HS_Normal()
490 tno0 = Spe_Total_CNO[Cwan]; in TRAN_Output_Trans_HS_Normal()
1077 Cwan = WhatSpecies[Gc_AN]; in TRAN_Output_Trans_HS_Direct()
1078 tno0 = Spe_Total_CNO[Cwan]; in TRAN_Output_Trans_HS_Direct()
1260 Cwan = WhatSpecies[Gc_AN]; in TRAN_Output_Trans_HS_Direct()
1261 tno0 = Spe_Total_CNO[Cwan]; in TRAN_Output_Trans_HS_Direct()
1332 Cwan = WhatSpecies[Gc_AN]; in TRAN_Output_Trans_HS_Direct()
1333 tno0 = Spe_Total_CNO[Cwan]; in TRAN_Output_Trans_HS_Direct()
1406 Cwan = WhatSpecies[Gc_AN]; in TRAN_Output_Trans_HS_Direct()
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H A DTRAN_Output_HKS.c104 int Gc_AN,Mc_AN, tno0, Cwan, h_AN, tno1, Gh_AN, Hwan,k,m,N; in TRAN_Output_HKS() local
229 Cwan = WhatSpecies[Gc_AN]; in TRAN_Output_HKS()
230 tno0 = Spe_Total_NO[Cwan]; in TRAN_Output_HKS()
295 Cwan = WhatSpecies[Gc_AN]; in TRAN_Output_HKS()
296 tno0 = Spe_Total_NO[Cwan]; in TRAN_Output_HKS()
363 Cwan = WhatSpecies[Gc_AN]; in TRAN_Output_HKS()
364 tno0 = Spe_Total_NO[Cwan]; in TRAN_Output_HKS()
433 Cwan = WhatSpecies[Gc_AN]; in TRAN_Output_HKS()
434 tno0 = Spe_Total_NO[Cwan]; in TRAN_Output_HKS()
H A DSet_ProExpn_VNA.c407 Cwan = WhatSpecies[Gc_AN]; in Set_ProExpn()
942 Cwan = WhatSpecies[Gc_AN]; in Set_ProExpn()
943 tno1 = Spe_Total_NO[Cwan]; in Set_ProExpn()
1004 Cwan = WhatSpecies[Gc_AN]; in Set_ProExpn()
1005 tno1 = Spe_Total_NO[Cwan]; in Set_ProExpn()
1045 Cwan = WhatSpecies[Gc_AN]; in Set_ProExpn()
1046 tno1 = Spe_Total_NO[Cwan]; in Set_ProExpn()
1071 Cwan = WhatSpecies[Gc_AN]; in Set_ProExpn()
1073 rcutA = Spe_Atom_Cut1[Cwan]; in Set_ProExpn()
1245 Cwan = WhatSpecies[Gc_AN]; in Set_ProExpn()
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H A DSet_Nonlocal.c151 int Mc_AN,h_AN,Gc_AN,Cwan,Gh_AN; in Nonlocal0() local
299 Cwan = WhatSpecies[Gc_AN]; in Nonlocal0()
360 if (Spe_MaxL_Basis[Cwan]<Lmax) in Nonlocal0()
842 Cwan = WhatSpecies[Gc_AN]; in Nonlocal0()
843 tno1 = Spe_Total_NO[Cwan]; in Nonlocal0()
901 Cwan = WhatSpecies[Gc_AN]; in Nonlocal0()
902 tno1 = Spe_Total_NO[Cwan]; in Nonlocal0()
939 Cwan = WhatSpecies[Gc_AN]; in Nonlocal0()
940 tno1 = Spe_Total_NO[Cwan]; in Nonlocal0()
1160 Cwan = WhatSpecies[Gc_AN]; in Nonlocal0()
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H A DSCF2File.c35 int Cwan,h_AN,Gh_AN,Hwan; in SCF2File() local
60 Cwan = WhatSpecies[Gc_AN]; in SCF2File()
61 tno0 = Spe_Total_CNO[Cwan]; in SCF2File()
93 Cwan = WhatSpecies[Gc_AN]; in SCF2File()
94 tno0 = Spe_Total_CNO[Cwan]; in SCF2File()
126 Cwan = WhatSpecies[Gc_AN]; in SCF2File()
192 Cwan = WhatSpecies[Gc_AN]; in SCF2File()
225 Cwan = WhatSpecies[Gc_AN]; in SCF2File()
258 Cwan = WhatSpecies[Gc_AN]; in SCF2File()
940 Cwan = WhatSpecies[Gc_AN]; in Calc_OLPpo()
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H A DTRAN_RestartFile.c135 int Gc_AN, k,Mc_AN, tno0, Cwan, h_AN, tno1, Gh_AN, Hwan,m,N; in TRAN_Input_HKS() local
312 Cwan = WhatSpecies_t[Gc_AN]; in TRAN_Input_HKS()
313 tno0 = Spe_Total_NO_t[Cwan]; in TRAN_Input_HKS()
378 Cwan = WhatSpecies_t[Gc_AN]; in TRAN_Input_HKS()
379 tno0 = Spe_Total_NO_t[Cwan]; in TRAN_Input_HKS()
418 Cwan = WhatSpecies_t[Gc_AN]; in TRAN_Input_HKS()
419 tno0 = Spe_Total_NO_t[Cwan]; in TRAN_Input_HKS()
460 Cwan = WhatSpecies_t[Gc_AN]; in TRAN_Input_HKS()
461 tno0 = Spe_Total_NO_t[Cwan]; in TRAN_Input_HKS()
H A DSet_Aden_Grid.c31 int Cwan,Nc,GNc,GRc,mul,gp,spe; in Set_Aden_Grid() local
160 Cwan = WhatSpecies[Gc_AN]; in Set_Aden_Grid()
162 …tomic_Den,Spe_PAO_XV,Spe_Num_Mesh_PAO,PCCDen_Grid,PCC_switch,AtomDen_Grid,Cwan,Gxyz,atv,Mc_AN,Cell… in Set_Aden_Grid()
184 AtomDen_Grid[Mc_AN][Nc] = KumoF( Spe_Num_Mesh_PAO[Cwan], x, in Set_Aden_Grid()
185 Spe_PAO_XV[Cwan], Spe_PAO_RV[Cwan], Spe_Atomic_Den[Cwan]); in Set_Aden_Grid()
190 PCCDen_Grid[Mc_AN][Nc] = KumoF( Spe_Num_Mesh_VPS[Cwan], x, in Set_Aden_Grid()
191 Spe_VPS_XV[Cwan], Spe_VPS_RV[Cwan], Spe_Atomic_PCC[Cwan]); in Set_Aden_Grid()
H A DSet_OLP_Kin.c123 int Mc_AN,h_AN,Gc_AN,Cwan; in Set_OLP_Kin() local
218 Cwan = WhatSpecies[Gc_AN]; in Set_OLP_Kin()
260 for (L0=0; L0<=Spe_MaxL_Basis[Cwan]; L0++){ in Set_OLP_Kin()
261 for (Mul0=0; Mul0<Spe_Num_Basis[Cwan][L0]; Mul0++){ in Set_OLP_Kin()
284 if (Spe_MaxL_Basis[Cwan]<Spe_MaxL_Basis[Hwan]) in Set_OLP_Kin()
287 Lmax_Four_Int = 2*Spe_MaxL_Basis[Cwan]; in Set_OLP_Kin()
324 for (L0=0; L0<=Spe_MaxL_Basis[Cwan]; L0++){ in Set_OLP_Kin()
349 for (L0=0; L0<=Spe_MaxL_Basis[Cwan]; L0++){ in Set_OLP_Kin()
352 Bessel_Pro0 = RF_BesselF(Cwan,L0,Mul0,Normk); in Set_OLP_Kin()
379 for (L0=0; L0<=Spe_MaxL_Basis[Cwan]; L0++){ in Set_OLP_Kin()
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H A DVoronoi_Orbital_Moment.c107 Cwan = WhatSpecies[Gc_AN]; in Voronoi_Orbital_Moment()
140 Cwan = WhatSpecies[Gc_AN]; in Voronoi_Orbital_Moment()
141 tno0 = Spe_Total_NO[Cwan]; in Voronoi_Orbital_Moment()
253 Cwan = WhatSpecies[Gc_AN]; in Voronoi_Orbital_Moment()
254 tno1 = Spe_Total_NO[Cwan]; in Voronoi_Orbital_Moment()
318 tno1 = Spe_Total_NO[Cwan]; in Voronoi_Orbital_Moment()
357 tno1 = Spe_Total_NO[Cwan]; in Voronoi_Orbital_Moment()
397 Cwan = WhatSpecies[Gc_AN]; in Voronoi_Orbital_Moment()
483 Cwan = WhatSpecies[Gc_AN]; in Voronoi_Orbital_Moment()
618 Cwan = WhatSpecies[Gc_AN]; in Voronoi_Orbital_Moment()
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H A DDivide_Conquer_Dosout.c417 Cwan = WhatSpecies[Gc_AN]; in DC_Dosout_Col()
418 tno1 = Spe_Total_CNO[Cwan]; in DC_Dosout_Col()
487 Cwan = WhatSpecies[Gc_AN]; in DC_Dosout_Col()
488 tno1 = Spe_Total_CNO[Cwan]; in DC_Dosout_Col()
523 Cwan = WhatSpecies[Gc_AN]; in DC_Dosout_Col()
524 tno1 = Spe_Total_CNO[Cwan]; in DC_Dosout_Col()
1378 Cwan = WhatSpecies[Gc_AN]; in DC_Dosout_NonCol()
1379 tno1 = Spe_Total_CNO[Cwan]; in DC_Dosout_NonCol()
1448 Cwan = WhatSpecies[Gc_AN]; in DC_Dosout_NonCol()
1449 tno1 = Spe_Total_CNO[Cwan]; in DC_Dosout_NonCol()
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H A DSet_Density_Grid.c32 int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; in Set_Density_Grid() local
135 Cwan = WhatSpecies[Gc_AN]; in Set_Density_Grid()
136 NO0 = Spe_Total_CNO[Cwan]; in Set_Density_Grid()
140 for (L0=0; L0<=Spe_MaxL_Basis[Cwan]; L0++){ in Set_Density_Grid()
187 Cwan = WhatSpecies[Gc_AN]; in Set_Density_Grid()
244 Cwan = WhatSpecies[Gc_AN]; in Set_Density_Grid()
245 NO0 = Spe_Total_CNO[Cwan]; in Set_Density_Grid()
274 Cwan = WhatSpecies[Gc_AN]; in Set_Density_Grid()
275 NO0 = Spe_Total_CNO[Cwan]; in Set_Density_Grid()
376 Cwan = WhatSpecies[Gc_AN]; in Set_Density_Grid()
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