/dports/science/openmx/openmx3.8/source/ |
H A D | Mixing_H.c | 115 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Pulay_Mixing_H_MultiSecant() 140 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Pulay_Mixing_H_MultiSecant() 170 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Pulay_Mixing_H_MultiSecant() 189 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Pulay_Mixing_H_MultiSecant() 217 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Pulay_Mixing_H_MultiSecant() 263 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Pulay_Mixing_H_MultiSecant() 331 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Pulay_Mixing_H_MultiSecant() 417 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Pulay_Mixing_H_MultiSecant() 509 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Pulay_Mixing_H_MultiSecant() 687 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Pulay_Mixing_H_MultiSecant() [all …]
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H A D | Free_Arrays.c | 43 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in array0() 67 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in array0() 72 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in array0() 77 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in array0() 220 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in array0() 260 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in array0() 360 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in array0() 483 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in array0() 539 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in array0() 1067 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in array0() [all …]
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H A D | Krylov.c | 273 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in Krylov_Col() 294 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in Krylov_Col() 320 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Krylov_Col() 334 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in Krylov_Col() 346 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Krylov_Col() 348 myid,Mc_AN,M2G[Mc_AN],Msize[Mc_AN]); in Krylov_Col() 364 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in Krylov_Col() 406 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in Krylov_Col() 457 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Krylov_Col() 1434 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Krylov_Col() [all …]
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H A D | truncation.c | 354 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in truncation() 545 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in truncation() 629 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in truncation() 804 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in truncation() 1213 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in truncation() 1307 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in truncation() 1404 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in truncation() 1592 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in truncation() 1762 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in truncation() 1813 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in truncation() [all …]
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H A D | Eff_Hub_Pot.c | 70 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Eff_Hub_Pot() 88 iHNL[0][Mc_AN][j][m][n] = iHNL0[0][Mc_AN][j][m][n]; in Eff_Hub_Pot() 89 iHNL[1][Mc_AN][j][m][n] = iHNL0[1][Mc_AN][j][m][n]; in Eff_Hub_Pot() 90 iHNL[2][Mc_AN][j][m][n] = iHNL0[2][Mc_AN][j][m][n]; in Eff_Hub_Pot() 120 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in H_U_onsite() 163 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in H_U_onsite() 187 iHNL[0][Mc_AN][j][m][n] = iHNL0[0][Mc_AN][j][m][n] + F_U_flag*NC_v_eff[0][0][Mc_AN][m][n].i; in H_U_onsite() 411 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in H_U_full() 472 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in H_U_full() 585 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in H_U_dual() [all …]
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H A D | Set_Hamiltonian.c | 69 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Set_Hamiltonian() 79 H[0][Mc_AN][h_AN][i][j] = F_Kin_flag*H0[0][Mc_AN][h_AN][i][j] in Set_Hamiltonian() 81 H[1][Mc_AN][h_AN][i][j] = F_Kin_flag*H0[0][Mc_AN][h_AN][i][j] in Set_Hamiltonian() 87 H[0][Mc_AN][h_AN][i][j] = F_Kin_flag*H0[0][Mc_AN][h_AN][i][j] in Set_Hamiltonian() 100 H[0][Mc_AN][h_AN][i][j] += H_Hub[0][Mc_AN][h_AN][i][j]; in Set_Hamiltonian() 101 H[1][Mc_AN][h_AN][i][j] += H_Hub[1][Mc_AN][h_AN][i][j]; in Set_Hamiltonian() 102 H[2][Mc_AN][h_AN][i][j] += H_Hub[2][Mc_AN][h_AN][i][j]; in Set_Hamiltonian() 115 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Set_Hamiltonian() 137 H[spin][Mc_AN][h_AN][i][j] += H_Hub[spin][Mc_AN][h_AN][i][j]; in Set_Hamiltonian() 211 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Calc_MatrixElements_dVH_Vxc_VNA() [all …]
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H A D | GR_Pulay_DM.c | 78 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in GR_Pulay_DM() 141 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in GR_Pulay_DM() 161 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in GR_Pulay_DM() 204 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in GR_Pulay_DM() 228 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in GR_Pulay_DM() 257 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in GR_Pulay_DM() 357 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in GR_Pulay_DM() 402 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in GR_Pulay_DM() 443 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in GR_Pulay_DM() 469 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in GR_Pulay_DM() [all …]
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H A D | ADIIS_Mixing_DM.c | 91 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in ADIIS_Mixing_DM() 138 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in ADIIS_Mixing_DM() 192 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in ADIIS_Mixing_DM() 211 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in ADIIS_Mixing_DM() 237 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in ADIIS_Mixing_DM() 280 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in ADIIS_Mixing_DM() 408 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in ADIIS_Mixing_DM() 452 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in ADIIS_Mixing_DM() 543 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in ADIIS_Mixing_DM() 618 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in ADIIS_Mixing_DM() [all …]
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H A D | DIIS_Mixing_DM.c | 102 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in DIIS_Mixing_DM() 149 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in DIIS_Mixing_DM() 222 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in DIIS_Mixing_DM() 258 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in DIIS_Mixing_DM() 335 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in DIIS_Mixing_DM() 386 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in DIIS_Mixing_DM() 482 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in DIIS_Mixing_DM() 557 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in DIIS_Mixing_DM() 644 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in DIIS_Mixing_DM() 774 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in DIIS_Mixing_DM() [all …]
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H A D | Output_Energy_Decomposition.c | 93 tmp_array0[num] = DecEkin[0][Mc_AN][i] + DecEkin[1][Mc_AN][i]; num++; in Output_Energy_Decomposition() 94 tmp_array0[num] = DecEna[ 0][Mc_AN][i] + DecEna[ 1][Mc_AN][i]; num++; in Output_Energy_Decomposition() 95 tmp_array0[num] = DecEnl[ 0][Mc_AN][i] + DecEnl[ 1][Mc_AN][i]; num++; in Output_Energy_Decomposition() 96 tmp_array0[num] = DecEdee[0][Mc_AN][i] + DecEdee[1][Mc_AN][i]; num++; in Output_Energy_Decomposition() 97 tmp_array0[num] = DecExc[ 0][Mc_AN][i] + DecExc[ 1][Mc_AN][i]; num++; in Output_Energy_Decomposition() 98 tmp_array0[num] = DecEscc[0][Mc_AN][i] + DecEscc[1][Mc_AN][i]; num++; in Output_Energy_Decomposition() 99 tmp_array0[num] = DecEef[ 0][Mc_AN][i] + DecEef[ 1][Mc_AN][i]; num++; in Output_Energy_Decomposition() 100 tmp_array0[num] = DecEhub[0][Mc_AN][i] + DecEhub[1][Mc_AN][i]; num++; in Output_Energy_Decomposition() 101 tmp_array0[num] = DecEcs[ 0][Mc_AN][i] + DecEcs[ 1][Mc_AN][i]; num++; in Output_Energy_Decomposition() 102 tmp_array0[num] = DecEzs[ 0][Mc_AN][i] + DecEzs[ 1][Mc_AN][i]; num++; in Output_Energy_Decomposition() [all …]
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H A D | Simple_Mixing_DM.c | 38 int ian,jan,Mc_AN,Gc_AN; in Simple_Mixing_DM() local 72 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Simple_Mixing_DM() 73 Gc_AN = M2G[Mc_AN]; in Simple_Mixing_DM() 83 RDM[spin][Mc_AN][h_AN][m][n] = CDM[spin][Mc_AN][h_AN][m][n] in Simple_Mixing_DM() 97 iRDM[spin][Mc_AN][h_AN][m][n] = iCDM[spin][Mc_AN][h_AN][m][n] in Simple_Mixing_DM() 99 My_Norm += iRDM[spin][Mc_AN][h_AN][m][n]*iRDM[spin][Mc_AN][h_AN][m][n]; in Simple_Mixing_DM() 227 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Simple_Mixing_DM() 240 P2DM[spin][Mc_AN][h_AN][m][n] = PDM[spin][Mc_AN][h_AN][m][n]; in Simple_Mixing_DM() 241 PDM[spin][Mc_AN][h_AN][m][n] = CDM[spin][Mc_AN][h_AN][m][n]; in Simple_Mixing_DM() 254 iP2DM[spin][Mc_AN][h_AN][m][n] = iPDM[spin][Mc_AN][h_AN][m][n]; in Simple_Mixing_DM() [all …]
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H A D | TRAN_Deallocate_RestartFile.c | 77 for (Mc_AN=1; Mc_AN<=atomnum_t; Mc_AN++){ in TRAN_Deallocate_RestartFile() 78 if (Mc_AN==0){ in TRAN_Deallocate_RestartFile() 83 Gc_AN = Mc_AN; in TRAN_Deallocate_RestartFile() 89 if (Mc_AN==0){ in TRAN_Deallocate_RestartFile() 110 for (Mc_AN=1; Mc_AN<=atomnum_t; Mc_AN++){ in TRAN_Deallocate_RestartFile() 116 Gc_AN = Mc_AN; in TRAN_Deallocate_RestartFile() 121 if (Mc_AN==0){ in TRAN_Deallocate_RestartFile() 142 for (Mc_AN=1; Mc_AN<=atomnum_t; Mc_AN++){ in TRAN_Deallocate_RestartFile() 143 if (Mc_AN==0){ in TRAN_Deallocate_RestartFile() 148 Gc_AN = Mc_AN; in TRAN_Deallocate_RestartFile() [all …]
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H A D | Divide_Conquer.c | 175 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in DC_Col() 208 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in DC_Col() 210 myid,Mc_AN,M2G[Mc_AN],Msize[Mc_AN]); in DC_Col() 231 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in DC_Col() 288 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in DC_Col() 1175 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in DC_Col() 1396 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in DC_Col() 1404 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in DC_Col() 1442 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in DC_Col() 1539 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in DC_NonCol() [all …]
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H A D | SCF2File.c | 52 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in SCF2File() 54 if (Mc_AN==0){ in SCF2File() 67 if (Mc_AN==0){ in SCF2File() 85 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in SCF2File() 87 if (Mc_AN==0){ in SCF2File() 118 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in SCF2File() 120 if (Mc_AN==0){ in SCF2File() 184 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in SCF2File() 217 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in SCF2File() 250 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in SCF2File() [all …]
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H A D | EC.c | 459 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in EC_Col3() 481 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in EC_Col3() 1253 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in EC_Col3() 1310 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in EC_Col3() 1419 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in EC_Col3() 1882 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in EC_Col2() 1903 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in EC_Col2() 2502 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in EC_Col2() 3109 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in EC_Col() 3129 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in EC_Col() [all …]
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H A D | Divide_Conquer_Dosout.c | 127 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in DC_Dosout_Col() 159 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in DC_Dosout_Col() 161 myid,Mc_AN,M2G[Mc_AN],Msize[Mc_AN]); in DC_Dosout_Col() 182 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in DC_Dosout_Col() 558 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in DC_Dosout_Col() 962 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in DC_Dosout_Col() 970 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in DC_Dosout_Col() 1090 for (Mc_AN=0; Mc_AN<=Matomnum; Mc_AN++){ in DC_Dosout_NonCol() 1121 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in DC_Dosout_NonCol() 1519 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in DC_Dosout_NonCol() [all …]
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H A D | Force.c | 276 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Force() 305 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Force() 832 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Force() 1488 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Force() 1559 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Force() 1613 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Force() 3023 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Force4() 3160 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Force_HNL() 3393 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Force_HNL() 3686 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Force_HNL() [all …]
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H A D | Total_Energy.c | 66 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Total_Energy() 77 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Total_Energy() 432 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Calc_Ekin() 647 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Calc_Ena() 866 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Calc_Enl() 1286 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Calc_EH0() 1396 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Calc_EH0() 1675 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Calc_EXC_EH1() 2024 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Calc_EXC_EH1() 2728 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Calc_EXC_EH1() [all …]
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H A D | Orbital_Moment.c | 118 for (Mc_AN=0; Mc_AN<=(Matomnum+MatomnumF); Mc_AN++){ in OM_dual() 120 if (Mc_AN==0){ in OM_dual() 125 Gc_AN = F_M2G[Mc_AN]; in OM_dual() 133 if (Mc_AN==0){ in OM_dual() 155 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in OM_dual() 165 iDM0[k][Mc_AN][h_AN][i][j] = iDM[0][k][Mc_AN][h_AN][i][j]; in OM_dual() 296 Mc_AN++; in OM_dual() 335 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in OM_dual() 668 for (Mc_AN=0; Mc_AN<=(Matomnum+MatomnumF); Mc_AN++){ in OM_dual() 682 if (Mc_AN==0){ in OM_dual() [all …]
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H A D | TRAN_RestartFile.c | 304 for (Mc_AN=1; Mc_AN<=atomnum_t; Mc_AN++){ in TRAN_Input_HKS() 306 if (Mc_AN==0){ in TRAN_Input_HKS() 311 Gc_AN = Mc_AN; in TRAN_Input_HKS() 319 if (Mc_AN==0){ in TRAN_Input_HKS() 370 for (Mc_AN=1; Mc_AN<=atomnum_t; Mc_AN++){ in TRAN_Input_HKS() 372 if (Mc_AN==0){ in TRAN_Input_HKS() 377 Gc_AN = Mc_AN; in TRAN_Input_HKS() 385 if (Mc_AN==0){ in TRAN_Input_HKS() 410 for (Mc_AN=1; Mc_AN<=atomnum_t; Mc_AN++){ in TRAN_Input_HKS() 412 if (Mc_AN==0){ in TRAN_Input_HKS() [all …]
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H A D | Set_Nonlocal.c | 120 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Nonlocal0() 121 Gc_AN = M2G[Mc_AN]; in Nonlocal0() 131 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Nonlocal0() 132 Gc_AN = M2G[Mc_AN]; in Nonlocal0() 293 Mc_AN = OneD2Mc_AN[Nloop]; in Nonlocal0() 298 Gc_AN = M2G[Mc_AN]; in Nonlocal0() 899 Mc_AN = Snd_MAN[IDS][n]; in Nonlocal0() 963 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Nonlocal0() 967 Gc_AN = M2G[Mc_AN]; in Nonlocal0() 1159 Gc_AN = M2G[Mc_AN]; in Nonlocal0() [all …]
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H A D | Occupation_Number_LDA_U.c | 96 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Occupation_Number_LDA_U() 150 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in mixing_occupation() 232 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in occupation_onsite() 559 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in occupation_full() 744 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in occupation_full() 805 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in occupation_full() 921 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in occupation_full() 1097 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in occupation_full() 2104 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in occupation_dual() 2957 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in make_v_eff() [all …]
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H A D | Opt_Contraction.c | 286 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Atoms_Opt_Contraction_DIIS() 300 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Atoms_Opt_Contraction_DIIS() 315 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Atoms_Opt_Contraction_DIIS() 336 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Atoms_Opt_Contraction_DIIS() 401 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Atoms_Opt_Contraction_DIIS() 434 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Atoms_Opt_Contraction_DIIS() 463 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Atoms_Opt_Contraction_DIIS() 831 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Species_Opt_Contraction_DIIS() 2111 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in D_RCntCoes() 2300 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in D_ACntCoes() [all …]
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H A D | Initial_CntCoes2.c | 483 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Initial_CntCoes2() 514 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Initial_CntCoes2() 1047 Mc_AN,Gc_AN,al,p,CntCoes[Mc_AN][al][p]); in Initial_CntCoes2() 1091 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Initial_CntCoes2() 1151 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Initial_CntCoes2() 1181 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Initial_CntCoes2() 1216 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Initial_CntCoes2() 1249 CntCoes[Mc_AN][al1][p] -= CntCoes[Mc_AN][al0][p]/tmp0*tmp1; in Initial_CntCoes2() 1321 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Initial_CntCoes2() 1340 CntCoes[Mc_AN][al][p] = CntCoes[Mc_AN][al][p]*tmp0; in Initial_CntCoes2() [all …]
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H A D | Initial_CntCoes.c | 467 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Initial_CntCoes() 495 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Initial_CntCoes() 984 Mc_AN,Gc_AN,al,p,CntCoes[Mc_AN][al][p]); in Initial_CntCoes() 1064 Mc_AN,Gc_AN,al,p,CntCoes[Mc_AN][al][p]); in Initial_CntCoes() 1139 sum = sum + CntCoes[Mc_AN][al0][p]*CntCoes[Mc_AN][al1][p]; in Initial_CntCoes() 1178 Mc_AN,Gc_AN,al,p,CntCoes[Mc_AN][al][p]); in Initial_CntCoes() 1243 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Initial_CntCoes() 1264 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Initial_CntCoes() 1297 for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){ in Initial_CntCoes() 1316 CntCoes[Mc_AN][al][p] = CntCoes[Mc_AN][al][p]*tmp0; in Initial_CntCoes() [all …]
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