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Searched refs:Gc_AN (Results 1 – 25 of 80) sorted by relevance

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H A DMulliken_Charge.c81 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()
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H A DVoronoi_Charge.c178 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()
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H A DOrbital_Moment.c88 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()
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H A DMake_FracCoord.c28 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()
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H A DMD_pac.c680 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()
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H A DSCF2File.c55 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()
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H A DOutput_Energy_Decomposition.c45 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()
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H A Dtruncation.c112 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()
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H A DFree_Arrays.c363 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()
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H A DTRAN_Output_Trans_HS.c342 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()
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H A Dinit.c538 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()
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H A DGR_Pulay_DM.c81 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()
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H A DTRAN_Output_HKS.c225 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()
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H A DStress_test.c246 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()
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H A DTotal_Energy.c51 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()
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H A DADIIS_Mixing_DM.c94 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()
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H A DEC.c496 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()
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H A DDIIS_Mixing_DM.c105 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()
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H A DDivide_Conquer_Dosout.c131 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()
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H A DMixing_H.c116 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()
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H A DForce_HNL.c67 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()
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H A DDivide_Conquer.c178 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()
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H A DNBO_Cluster.c138 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()
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H A Dcellopt.c44 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()
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H A DEff_Hub_Pot.c72 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()
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