/dports/science/openmx/openmx3.8/source/ |
H A D | Cont_Matrix3.c | 21 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 D | Free_Arrays.c | 340 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() [all …]
|
H A D | Set_Initial_DM.c | 27 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 D | Mixing_H.c | 117 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() [all …]
|
H A D | Opt_Contraction.c | 288 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() [all …]
|
H A D | Cont_Matrix0.c | 21 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 D | Cont_Matrix1.c | 21 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 D | Eff_Hub_Pot.c | 34 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() [all …]
|
H A D | Contract_iHNL.c | 21 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 D | Cont_Matrix2.c | 22 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 D | Contract_Hamiltonian.c | 23 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 D | Total_Energy.c | 330 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() [all …]
|
H A D | TRAN_Deallocate_RestartFile.c | 23 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 D | truncation.c | 596 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() [all …]
|
H A D | TRAN_Output_Trans_HS.c | 346 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() [all …]
|
H A D | TRAN_Output_HKS.c | 104 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 D | Set_ProExpn_VNA.c | 407 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() [all …]
|
H A D | Set_Nonlocal.c | 151 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() [all …]
|
H A D | SCF2File.c | 35 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() [all …]
|
H A D | TRAN_RestartFile.c | 135 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 D | Set_Aden_Grid.c | 31 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 D | Set_OLP_Kin.c | 123 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() [all …]
|
H A D | Voronoi_Orbital_Moment.c | 107 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() [all …]
|
H A D | Divide_Conquer_Dosout.c | 417 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() [all …]
|
H A D | Set_Density_Grid.c | 32 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() [all …]
|