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Searched refs:Orbs_Grid_FNAN (Results 1 – 15 of 15) sorted by relevance

/dports/science/openmx/openmx3.8/source/
H A DSet_Hamiltonian.c364 AI_tmpH[0][i][j] += AI_tmp_i * Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j]; in Calc_MatrixElements_dVH_Vxc_VNA()
463 AI_tmpH[0][i][j] += AI_tmp_i * Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j]; in Calc_MatrixElements_dVH_Vxc_VNA()
472 AI_tmpH[1][i][j] += AI_tmp_i * Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j]; in Calc_MatrixElements_dVH_Vxc_VNA()
661 AI_tmpH[0][i][j] += AI_tmp_i * Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j]; in Calc_MatrixElements_dVH_Vxc_VNA()
670 AI_tmpH[1][i][j] += AI_tmp_i * Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j]; in Calc_MatrixElements_dVH_Vxc_VNA()
678 AI_tmpH[2][i][j] += AI_tmp_i * Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j]; in Calc_MatrixElements_dVH_Vxc_VNA()
687 AI_tmpH[3][i][j] += AI_tmp_i * Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j]; in Calc_MatrixElements_dVH_Vxc_VNA()
H A DSet_Density_Grid.c325 #pragma omp parallel shared(myid,G2ID,Orbs_Grid_FNAN,List_YOUSO,time_per_atom,Tmp_Den_Grid,Orbs_Gri… in Set_Density_Grid()
456 orbs1_0[j] = Orbs_Grid_FNAN[Mc_AN][h_AN][Nog ][j]; in Set_Density_Grid()
457 orbs1_1[j] = Orbs_Grid_FNAN[Mc_AN][h_AN][Nog+1][j]; in Set_Density_Grid()
458 orbs1_2[j] = Orbs_Grid_FNAN[Mc_AN][h_AN][Nog+2][j]; in Set_Density_Grid()
459 orbs1_3[j] = Orbs_Grid_FNAN[Mc_AN][h_AN][Nog+3][j]; in Set_Density_Grid()
536 orbs1[j] = Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j]; in Set_Density_Grid()
H A DFree_Arrays.c263 free(Orbs_Grid_FNAN[0][0][0]); in array0()
264 free(Orbs_Grid_FNAN[0][0]); in array0()
287 free(Orbs_Grid_FNAN[Mc_AN][h_AN][Nc]); in array0()
289 free(Orbs_Grid_FNAN[Mc_AN][h_AN]); in array0()
295 free(Orbs_Grid_FNAN[Mc_AN]); in array0()
297 free(Orbs_Grid_FNAN); in array0()
H A DOutData_Binary.c2855 #pragma omp parallel shared(FNAN,GridN_Atom,Matomnum,myid,G2ID,Orbs_Grid_FNAN,List_YOUSO,time_per_a… in Set_Partial_Density_Grid()
2951 orbs1_0[j] = Orbs_Grid_FNAN[Mc_AN][h_AN][Nog ][j];/* AITUNE */ in Set_Partial_Density_Grid()
2952 orbs1_1[j] = Orbs_Grid_FNAN[Mc_AN][h_AN][Nog+1][j];/* AITUNE */ in Set_Partial_Density_Grid()
2953 orbs1_2[j] = Orbs_Grid_FNAN[Mc_AN][h_AN][Nog+2][j];/* AITUNE */ in Set_Partial_Density_Grid()
2954 orbs1_3[j] = Orbs_Grid_FNAN[Mc_AN][h_AN][Nog+3][j];/* AITUNE */ in Set_Partial_Density_Grid()
3011 orbs1[j] = Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j];/* AITUNE */ in Set_Partial_Density_Grid()
H A DTRAN_CDen_Main.c62 * Orbs_Grid[Mc_AN][Nc][i] * Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j];/* AITUNE */ in TRAN_Calc_Orb2Real()
157 * dorbs0[iaxis + 1][i] * Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j] in TRAN_Current_dOrb()
159 * Orbs_Grid[Mc_AN][Nc][i] * Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j];/* AITUNE */ in TRAN_Current_dOrb()
H A DSet_Orbitals_Grid.c454 #pragma omp parallel shared(List_YOUSO,Orbs_Grid_FNAN,NO1,Mh_AN,Hwan,Cnt_kind,Rnh,Gh_AN,Gxyz,atv,Nu… in Set_Orbitals_Grid()
805 Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j] = (Type_Orbs_Grid)Chi0[j];/* AITUNE */ in Set_Orbitals_Grid()
H A Dtruncation.c3081 Orbs_Grid_FNAN = (Type_Orbs_Grid****)malloc(sizeof(Type_Orbs_Grid***)*(Matomnum+1)); in truncation()
3082 Orbs_Grid_FNAN[0] = (Type_Orbs_Grid***)malloc(sizeof(Type_Orbs_Grid**)*1); in truncation()
3083 Orbs_Grid_FNAN[0][0] = (Type_Orbs_Grid**)malloc(sizeof(Type_Orbs_Grid*)*1); in truncation()
3084 Orbs_Grid_FNAN[0][0][0] = (Type_Orbs_Grid*)malloc(sizeof(Type_Orbs_Grid)*1); in truncation()
3104 Orbs_Grid_FNAN[Mc_AN][h_AN][Nc] = (Type_Orbs_Grid*)malloc(sizeof(Type_Orbs_Grid)*NO1); in truncation()
7281 free(Orbs_Grid_FNAN[0][0][0]); in free_arrays_truncation0()
7282 free(Orbs_Grid_FNAN[0][0]); in free_arrays_truncation0()
7300 free(Orbs_Grid_FNAN[Mc_AN][h_AN][Nc]); in free_arrays_truncation0()
7302 free(Orbs_Grid_FNAN[Mc_AN][h_AN]); in free_arrays_truncation0()
7307 free(Orbs_Grid_FNAN[Mc_AN]); in free_arrays_truncation0()
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H A DOutData.c3278 #pragma omp parallel shared(FNAN,GridN_Atom,Matomnum,myid,G2ID,Orbs_Grid_FNAN,List_YOUSO,time_per_a… in Set_Partial_Density_Grid()
3374 orbs1_0[j] = Orbs_Grid_FNAN[Mc_AN][h_AN][Nog ][j];/* AITUNE */ in Set_Partial_Density_Grid()
3375 orbs1_1[j] = Orbs_Grid_FNAN[Mc_AN][h_AN][Nog+1][j];/* AITUNE */ in Set_Partial_Density_Grid()
3376 orbs1_2[j] = Orbs_Grid_FNAN[Mc_AN][h_AN][Nog+2][j];/* AITUNE */ in Set_Partial_Density_Grid()
3377 orbs1_3[j] = Orbs_Grid_FNAN[Mc_AN][h_AN][Nog+3][j];/* AITUNE */ in Set_Partial_Density_Grid()
3434 orbs1[j] = Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j];/* AITUNE */ in Set_Partial_Density_Grid()
H A DSCF2File.c1003 tmp_Orbs_Grid[j] = Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j];/* AITUNE */ in Calc_OLPpo()
H A Dopenmx_common.h1144 Type_Orbs_Grid ****Orbs_Grid_FNAN; variable
H A DTotal_Energy.c2190 mat[i][j] += tmp*Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j]; in Calc_EXC_EH1()
2332 mat[i][j] += tmp*Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j]; in Calc_EXC_EH1()
2706 mat[i][j] += tmp*Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j]; in Calc_EXC_EH1()
2824 mat[i][j] += tmp*Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j]; in Calc_EXC_EH1()
H A DVoronoi_Orbital_Moment.c458 sum += Tmp_Orb[L][M][p][Nc]*Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j];/* AITUNE */ in Voronoi_Orbital_Moment()
H A DForce.c2343 orbs1[j] = Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j]; in Force3()
2648 #pragma omp parallel shared(Orbs_Grid_FNAN,G2ID,myid,level_stdout,GridVol,F_VEF_flag,VEF_Grid,F_VNA… in Force3_org3665()
2757 for (j=0; j<NO1; j++) orbs1[j] = Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j];/* AITUNE */ in Force3_org3665()
H A DGenerate_Wannier.c981 …OLP_exp[b][Mc_AN][h_AN][i][j].r += ChiV1[i][Nc].r*Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j]*GridVol;/*AI… in Calc_OLP_exp()
982 …OLP_exp[b][Mc_AN][h_AN][i][j].i += ChiV1[i][Nc].i*Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j]*GridVol;/*AI… in Calc_OLP_exp()
H A DStress.c2403 orbs1[j] = Orbs_Grid_FNAN[Mc_AN][h_AN][Nog][j]; in Stress3()