/dports/science/openmx/openmx3.8/source/ |
H A D | Mulliken_Charge.c | 81 for (Gc_AN=0; Gc_AN<=atomnum; Gc_AN++){ in Mulliken_Charge() 298 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Mulliken_Charge() 344 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Mulliken_Charge() 392 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Mulliken_Charge() 557 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Mulliken_Charge() 560 Gc_AN,SpeName[wan1],InitN_USpin[Gc_AN],InitN_DSpin[Gc_AN], in Mulliken_Charge() 582 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Mulliken_Charge() 585 Gc_AN,SpeName[wan1],InitN_USpin[Gc_AN],InitN_DSpin[Gc_AN], in Mulliken_Charge() 630 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Mulliken_Charge() 683 DecMulP[0][Gc_AN][num],DecMulP[0][Gc_AN][num], in Mulliken_Charge() [all …]
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H A D | Voronoi_Charge.c | 178 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Voronoi_Charge() 183 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Voronoi_Charge() 190 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Voronoi_Charge() 195 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Voronoi_Charge() 201 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Voronoi_Charge() 209 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Voronoi_Charge() 246 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Voronoi_Charge() 248 Gc_AN, VC[0][Gc_AN], VC[1][Gc_AN], in Voronoi_Charge() 249 VC[0][Gc_AN] + VC[1][Gc_AN], in Voronoi_Charge() 257 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Voronoi_Charge() [all …]
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H A D | Orbital_Moment.c | 88 for (Gc_AN=0; Gc_AN<=atomnum; Gc_AN++){ in OM_dual() 97 for (Gc_AN=0; Gc_AN<=atomnum; Gc_AN++){ in OM_dual() 447 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in OM_dual() 593 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in OM_dual() 703 for (Gc_AN=0; Gc_AN<=atomnum; Gc_AN++){ in OM_dual() 711 for (Gc_AN=0; Gc_AN<=atomnum; Gc_AN++){ in OM_dual() 765 for (Gc_AN=0; Gc_AN<=atomnum; Gc_AN++){ in OM_onsite() 774 for (Gc_AN=0; Gc_AN<=atomnum; Gc_AN++){ in OM_onsite() 878 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in OM_onsite() 937 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in OM_onsite() [all …]
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H A D | Make_FracCoord.c | 28 int i,k,Mc_AN,Gc_AN,ct_AN; in Make_FracCoord() local 54 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Make_FracCoord() 58 Cxyz[1] = Gxyz[Gc_AN][1]; in Make_FracCoord() 59 Cxyz[2] = Gxyz[Gc_AN][2]; in Make_FracCoord() 60 Cxyz[3] = Gxyz[Gc_AN][3]; in Make_FracCoord() 72 if (1.0<Cell_Gxyz[Gc_AN][i]){ in Make_FracCoord() 73 Cell_Gxyz[Gc_AN][i] = fabs(Cell_Gxyz[Gc_AN][i] - (double)itmp); in Make_FracCoord() 76 Cell_Gxyz[Gc_AN][i] = fabs(Cell_Gxyz[Gc_AN][i] + (double)(abs(itmp)+1)); in Make_FracCoord() 80 k = WhatSpecies[Gc_AN]; in Make_FracCoord() 83 Gc_AN,SpeName[k], in Make_FracCoord() [all …]
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H A D | MD_pac.c | 680 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in VerletXYZ() 841 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Steepest_Descent() 2581 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in GDIIS() 2886 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in GDIIS() 3017 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in RF() 3477 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in RF() 3604 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in RFC5() 4363 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in GDIIS_BFGS() 4781 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in GDIIS_BFGS() 4943 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in GDIIS_EF() [all …]
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H A D | SCF2File.c | 55 Gc_AN = 0; in SCF2File() 88 Gc_AN = 0; in SCF2File() 121 Gc_AN = 0; in SCF2File() 187 Gc_AN = 0; in SCF2File() 424 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Output() 485 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Output() 533 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Output() 589 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Output() 634 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Output() 679 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Output() [all …]
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H A D | Output_Energy_Decomposition.c | 45 for (Gc_AN=0; Gc_AN<=atomnum; Gc_AN++){ in Output_Energy_Decomposition() 59 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Output_Energy_Decomposition() 61 ID = G2ID[Gc_AN]; in Output_Energy_Decomposition() 68 Mc_AN = F_G2M[Gc_AN]; in Output_Energy_Decomposition() 158 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Output_Energy_Decomposition() 159 wan1 = WhatSpecies[Gc_AN]; in Output_Energy_Decomposition() 174 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Output_Energy_Decomposition() 176 wan1 = WhatSpecies[Gc_AN]; in Output_Energy_Decomposition() 228 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Output_Energy_Decomposition() 268 for (Gc_AN=0; Gc_AN<=atomnum; Gc_AN++){ in Output_Energy_Decomposition() [all …]
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H A D | truncation.c | 112 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in truncation() 1996 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in truncation() 3770 if ( orderN_FNAN_SNAN[Gc_AN]<=(FNAN[Gc_AN]+SNAN[Gc_AN]) ){ in Fixed_FNAN_SNAN() 3772 qsort_double3B(SNAN[Gc_AN], &Dis[Gc_AN][FNAN[Gc_AN]+1], in Fixed_FNAN_SNAN() 3776 SNAN[Gc_AN] = orderN_FNAN_SNAN[Gc_AN] - FNAN[Gc_AN]; in Fixed_FNAN_SNAN() 3777 if (SNAN[Gc_AN]<0) SNAN[Gc_AN] = 0; in Fixed_FNAN_SNAN() 7479 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Set_Inf_SndRcv() 7501 for (Lh_AN=(FNAN[Gc_AN]+1); Lh_AN<=(FNAN[Gc_AN]+SNAN[Gc_AN]); Lh_AN++){ in Set_Inf_SndRcv() 7555 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Set_Inf_SndRcv() 7579 for (Lh_AN=(FNAN[Gc_AN]+1); Lh_AN<=(FNAN[Gc_AN]+SNAN[Gc_AN]); Lh_AN++){ in Set_Inf_SndRcv() [all …]
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H A D | Free_Arrays.c | 363 Gc_AN = 0; in array0() 515 Gc_AN = 0; in array0() 572 Gc_AN = 0; in array0() 847 Gc_AN = 0; in array0() 933 Gc_AN = 0; in array0() 1025 Gc_AN = 0; in array0() 1200 Gc_AN = 0; in array0() 1484 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in array0() 1526 Gc_AN = 0; in array0() 2039 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in array0() [all …]
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H A D | TRAN_Output_Trans_HS.c | 342 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in TRAN_Output_Trans_HS_Normal() 412 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in TRAN_Output_Trans_HS_Normal() 485 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in TRAN_Output_Trans_HS_Normal() 559 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in TRAN_Output_Trans_HS_Normal() 928 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in TRAN_Output_Trans_HS_Direct() 1000 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in TRAN_Output_Trans_HS_Direct() 1073 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in TRAN_Output_Trans_HS_Direct() 1145 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in TRAN_Output_Trans_HS_Direct() 1256 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in TRAN_Output_Trans_HS_Direct() 1328 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in TRAN_Output_Trans_HS_Direct() [all …]
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H A D | init.c | 538 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in InitV() 552 Gxyz[Gc_AN][24] = v*ax; in InitV() 553 Gxyz[Gc_AN][25] = v*ay; in InitV() 554 Gxyz[Gc_AN][26] = v*az; in InitV() 556 Gxyz[Gc_AN][27] = Gxyz[Gc_AN][24]; in InitV() 557 Gxyz[Gc_AN][28] = Gxyz[Gc_AN][25]; in InitV() 558 Gxyz[Gc_AN][29] = Gxyz[Gc_AN][26]; in InitV() 566 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in InitV() 573 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in InitV() 591 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in InitV() [all …]
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H A D | GR_Pulay_DM.c | 81 Gc_AN = 0; in GR_Pulay_DM() 85 Gc_AN = M2G[Mc_AN]; in GR_Pulay_DM() 142 Gc_AN = M2G[Mc_AN]; in GR_Pulay_DM() 143 wan1 = WhatSpecies[Gc_AN]; in GR_Pulay_DM() 146 Gh_AN = natn[Gc_AN][h_AN]; in GR_Pulay_DM() 162 Gc_AN = M2G[Mc_AN]; in GR_Pulay_DM() 163 wan1 = WhatSpecies[Gc_AN]; in GR_Pulay_DM() 166 Gh_AN = natn[Gc_AN][h_AN]; in GR_Pulay_DM() 301 Gh_AN = natn[Gc_AN][h_AN]; in GR_Pulay_DM() 525 Gc_AN = 0; in GR_Pulay_DM() [all …]
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H A D | TRAN_Output_HKS.c | 225 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in TRAN_Output_HKS() 227 Mc_AN = F_G2M[Gc_AN]; in TRAN_Output_HKS() 228 ID = G2ID[Gc_AN]; in TRAN_Output_HKS() 291 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in TRAN_Output_HKS() 293 ID = G2ID[Gc_AN]; in TRAN_Output_HKS() 294 Mc_AN = F_G2M[Gc_AN]; in TRAN_Output_HKS() 359 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in TRAN_Output_HKS() 361 ID = G2ID[Gc_AN]; in TRAN_Output_HKS() 362 Mc_AN = F_G2M[Gc_AN]; in TRAN_Output_HKS() 429 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in TRAN_Output_HKS() [all …]
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H A D | Stress_test.c | 246 int i,j,k,pq,Gc_AN; in Check_Stress() local 348 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Check_Stress() 350 Gxyz[Gc_AN][1] = Cell_Gxyz[Gc_AN][1]*tv[1][1] in Check_Stress() 351 + Cell_Gxyz[Gc_AN][2]*tv[2][1] in Check_Stress() 354 Gxyz[Gc_AN][2] = Cell_Gxyz[Gc_AN][1]*tv[1][2] in Check_Stress() 355 + Cell_Gxyz[Gc_AN][2]*tv[2][2] in Check_Stress() 358 Gxyz[Gc_AN][3] = Cell_Gxyz[Gc_AN][1]*tv[1][3] in Check_Stress() 406 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Check_Stress() 408 Gxyz[Gc_AN][1] = Cell_Gxyz[Gc_AN][1]*tv[1][1] in Check_Stress() 412 Gxyz[Gc_AN][2] = Cell_Gxyz[Gc_AN][1]*tv[1][2] in Check_Stress() [all …]
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H A D | Total_Energy.c | 51 int Mc_AN,Gc_AN,h_AN; in Total_Energy() local 388 Gc_AN = M2G[Mc_AN]; in Calc_Ekin() 1413 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Calc_EH0() 1664 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Calc_EXC_EH1() 1890 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Calc_EXC_EH1() 1907 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Calc_EXC_EH1() 1913 myid,Gc_AN,Gxyz[Gc_AN][17],Gxyz[Gc_AN][18],Gxyz[Gc_AN][19]);fflush(stdout); in Calc_EXC_EH1() 3502 for(Gc_AN=0; Gc_AN<atomnum+1; Gc_AN++){ in Calc_EdftD3() 3583 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Calc_EdftD3() 3791 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Calc_EdftD3() [all …]
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H A D | ADIIS_Mixing_DM.c | 94 Gc_AN = 0; in ADIIS_Mixing_DM() 141 Gc_AN = 0; in ADIIS_Mixing_DM() 145 Gc_AN = M2G[Mc_AN]; in ADIIS_Mixing_DM() 193 Gc_AN = M2G[Mc_AN]; in ADIIS_Mixing_DM() 238 Gc_AN = M2G[Mc_AN]; in ADIIS_Mixing_DM() 281 Gc_AN = M2G[Mc_AN]; in ADIIS_Mixing_DM() 453 Gc_AN = M2G[Mc_AN]; in ADIIS_Mixing_DM() 677 Gc_AN = M2G[Mc_AN]; in ADIIS_Mixing_DM() 719 Gc_AN = M2G[Mc_AN]; in ADIIS_Mixing_DM() 792 Gc_AN = 0; in ADIIS_Mixing_DM() [all …]
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H A D | EC.c | 496 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in EC_Col3() 509 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in EC_Col3() 516 for (j=0; j<=(FNAN[Gc_AN]+SNAN[Gc_AN]); j++){ in EC_Col3() 547 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in EC_Col3() 1943 for (j=0; j<=(FNAN[Gc_AN]+SNAN[Gc_AN]); j++){ in EC_Col2() 2096 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in EC_Col2() 2194 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in EC_Col2() 2724 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in EC_Col2() 3171 for (j=0; j<=(FNAN[Gc_AN]+SNAN[Gc_AN]); j++){ in EC_Col() 3954 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in EC_Col() [all …]
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H A D | DIIS_Mixing_DM.c | 105 Gc_AN = 0; in DIIS_Mixing_DM() 109 Gc_AN = M2G[Mc_AN]; in DIIS_Mixing_DM() 152 Gc_AN = 0; in DIIS_Mixing_DM() 156 Gc_AN = M2G[Mc_AN]; in DIIS_Mixing_DM() 223 Gc_AN = M2G[Mc_AN]; in DIIS_Mixing_DM() 224 wan1 = WhatSpecies[Gc_AN]; in DIIS_Mixing_DM() 259 Gc_AN = M2G[Mc_AN]; in DIIS_Mixing_DM() 260 wan1 = WhatSpecies[Gc_AN]; in DIIS_Mixing_DM() 777 Gc_AN = 0; in DIIS_Mixing_DM() 818 Gc_AN = 0; in DIIS_Mixing_DM() [all …]
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H A D | Divide_Conquer_Dosout.c | 131 Gc_AN = 0; in DC_Dosout_Col() 139 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in DC_Dosout_Col() 186 Gc_AN = 0; in DC_Dosout_Col() 575 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in DC_Dosout_Col() 629 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in DC_Dosout_Col() 635 for (j=0; j<=(FNAN[Gc_AN]+SNAN[Gc_AN]); j++){ in DC_Dosout_Col() 1094 Gc_AN = 0; in DC_Dosout_NonCol() 1102 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in DC_Dosout_NonCol() 1536 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in DC_Dosout_NonCol() 1579 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in DC_Dosout_NonCol() [all …]
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H A D | Mixing_H.c | 116 Gc_AN = M2G[Mc_AN]; in Pulay_Mixing_H_MultiSecant() 117 Cwan = WhatSpecies[Gc_AN]; in Pulay_Mixing_H_MultiSecant() 144 Gh_AN = natn[Gc_AN][h_AN]; in Pulay_Mixing_H_MultiSecant() 171 Gc_AN = M2G[Mc_AN]; in Pulay_Mixing_H_MultiSecant() 190 Gc_AN = M2G[Mc_AN]; in Pulay_Mixing_H_MultiSecant() 218 Gc_AN = M2G[Mc_AN]; in Pulay_Mixing_H_MultiSecant() 383 Gc_AN = M2G[Mc_AN]; in Pulay_Mixing_H_MultiSecant() 471 Gc_AN = M2G[Mc_AN]; in Pulay_Mixing_H_MultiSecant() 627 Gc_AN = M2G[Mc_AN]; in Pulay_Mixing_H_MultiSecant() 828 Gc_AN = M2G[Mc_AN]; in Pulay_Mixing_H_MultiSecant() [all …]
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H A D | Force_HNL.c | 67 Gc_AN = F_M2G[Mc_AN]; in Force_HNL() 68 Gxyz[Gc_AN][41] = 0.0; in Force_HNL() 69 Gxyz[Gc_AN][42] = 0.0; in Force_HNL() 70 Gxyz[Gc_AN][43] = 0.0; in Force_HNL() 140 Gc_AN = Snd_GAN[IDS][n]; in Force_HNL() 270 Gc_AN = M2G[Mc_AN]; in Force_HNL() 272 fan = FNAN[Gc_AN]; in Force_HNL() 925 myid,Mc_AN,Gc_AN,Gxyz[Gc_AN][41],Gxyz[Gc_AN][42],Gxyz[Gc_AN][43]);fflush(stdout); in Force_HNL() 928 Gxyz[Gc_AN][17] += Gxyz[Gc_AN][41]; in Force_HNL() 929 Gxyz[Gc_AN][18] += Gxyz[Gc_AN][42]; in Force_HNL() [all …]
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H A D | Divide_Conquer.c | 178 Gc_AN = 0; in DC_Col() 188 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in DC_Col() 678 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in DC_Col() 721 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in DC_Col() 727 for (j=0; j<=(FNAN[Gc_AN]+SNAN[Gc_AN]); j++){ in DC_Col() 1551 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in DC_NonCol() 1597 Gc_AN = 0; in DC_NonCol() 2220 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in DC_NonCol() 2263 for (i=0; i<=(FNAN[Gc_AN]+SNAN[Gc_AN]); i++){ in DC_NonCol() 2269 for (j=0; j<=(FNAN[Gc_AN]+SNAN[Gc_AN]); j++){ in DC_NonCol() [all …]
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H A D | NBO_Cluster.c | 138 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Calc_NAO_Cluster() 170 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Calc_NAO_Cluster() 205 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Calc_NAO_Cluster() 248 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Calc_NAO_Cluster() 291 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Calc_NAO_Cluster() 847 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Calc_NAO_Cluster() 853 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Calc_NAO_Cluster() 862 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Calc_NAO_Cluster() 925 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Calc_NAO_Cluster() 931 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in Calc_NAO_Cluster() [all …]
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H A D | cellopt.c | 44 int i,j,I,INFO,Gc_AN,po; in CellCub() local 211 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in CellCub() 213 Gxyz[Gc_AN][1] = Cell_Gxyz[Gc_AN][1]*tv[1][1] in CellCub() 214 + Cell_Gxyz[Gc_AN][2]*tv[2][1] in CellCub() 217 Gxyz[Gc_AN][2] = Cell_Gxyz[Gc_AN][1]*tv[1][2] in CellCub() 221 Gxyz[Gc_AN][3] = Cell_Gxyz[Gc_AN][1]*tv[1][3] in CellCub() 246 int i,j,i1,i2,j1,j2,k1,k2,I,INFO,Gc_AN,po,Imin; in CellTet() local 576 for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){ in CellTet() 578 Gxyz[Gc_AN][1] = Cell_Gxyz[Gc_AN][1]*tv[1][1] in CellTet() 582 Gxyz[Gc_AN][2] = Cell_Gxyz[Gc_AN][1]*tv[1][2] in CellTet() [all …]
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H A D | Eff_Hub_Pot.c | 72 Gc_AN = M2G[Mc_AN]; in Eff_Hub_Pot() 74 fan = FNAN[Gc_AN]; in Eff_Hub_Pot() 78 jg = natn[Gc_AN][j]; in Eff_Hub_Pot() 123 fan = FNAN[Gc_AN]; in H_U_onsite() 127 jg = natn[Gc_AN][j]; in H_U_onsite() 166 fan = FNAN[Gc_AN]; in H_U_onsite() 170 jg = natn[Gc_AN][j]; in H_U_onsite() 418 jg = natn[Gc_AN][j]; in H_U_full() 479 jg = natn[Gc_AN][j]; in H_U_full() 593 jg = natn[Gc_AN][j]; in H_U_dual() [all …]
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