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Searched refs:NHOs_Coef (Results 1 – 6 of 6) sorted by relevance

/dports/science/openmx/openmx3.8/source/
H A DSetPara_DFT.c226 NHOs_Coef = (double****)malloc(sizeof(double***)*(SpinP_switch+1)); in SetPara_DFT()
228 NHOs_Coef[i] = (double***)malloc(sizeof(double**)*Size_Total_Matrix); in SetPara_DFT()
230 NHOs_Coef[i][j] = (double**)malloc(sizeof(double*)*(atomnum+1)); in SetPara_DFT()
232 NHOs_Coef[i][j][k] = (double*)malloc(sizeof(double)*List_YOUSO[7]); in SetPara_DFT()
234 NHOs_Coef[i][j][k][l] = 0.0; in SetPara_DFT()
H A DFree_Arrays.c2995 free(NHOs_Coef[k][i][j]); in array0()
2997 free(NHOs_Coef[k][i]); in array0()
2999 free(NHOs_Coef[k]); in array0()
3001 free(NHOs_Coef); in array0()
H A DNBO_Cluster.c6190 NHOs_Coef[spin0][tnum][Gh_AN][pnum] = tmp_ele1; in Calc_NAO_Cluster()
6217 temp_V1[j] = NHOs_Coef[spin0][i][Gc_AN][j+pnum]; in Calc_NAO_Cluster()
6231 NHOs_Coef[spin0][i][Gc_AN][j+pnum] = temp_V2[j]; in Calc_NAO_Cluster()
6364 NBOs_Coef_b[spin0][i-1][Gc_AN][j] = NHOs_Coef[spin0][snum][Gc_AN][j] * temp_M2[0][1][2] in Calc_NAO_Cluster()
6365 + NHOs_Coef[spin0][qnum][Gc_AN][j] * temp_M2[0][2][2]; in Calc_NAO_Cluster()
6366 NBOs_Coef_a[spin0][i-1][Gc_AN][j] = NHOs_Coef[spin0][snum][Gc_AN][j] * temp_M2[0][1][1] in Calc_NAO_Cluster()
6367 + NHOs_Coef[spin0][qnum][Gc_AN][j] * temp_M2[0][2][1]; in Calc_NAO_Cluster()
7263 …MPI_Bcast(&NHOs_Coef[spin0][i][Gc_AN][0], Spe_Total_CNO[wan1], MPI_DOUBLE, Host_ID, mpi_comm_level… in Calc_NAO_Cluster()
H A DNBO_Krylov.c3115 …MPI_Bcast(&NHOs_Coef[spin][i][Gc_AN][0], Spe_Total_CNO[wan1], MPI_DOUBLE, Host_ID, mpi_comm_level1… in Krylov_Col_NAO()
9325 NHOs_Coef[spin0][tnum][Gh_AN][pnum] = tmp_ele1; in Calc_NBO()
9399 printf("%9.5f \n",NHOs_Coef[spin0][tnum][Gc_AN][k]); in Calc_NBO()
9432 temp_M7[j] = NHOs_Coef[spin0][i][Gc_AN][j+pnum]; in Calc_NBO()
9452 NHOs_Coef[spin0][i][Gc_AN][j+pnum] = temp_M8[j]; in Calc_NBO()
9527 printf("%9.5f \n",NHOs_Coef[spin0][tnum][Gc_AN][k]); in Calc_NBO()
9701 NBOs_Coef_b[spin0][i-1][Gc_AN][j] = NHOs_Coef[spin0][snum][Gc_AN][j] * temp_M2[1][2] in Calc_NBO()
9702 + NHOs_Coef[spin0][qnum][Gc_AN][j] * temp_M2[2][2]; in Calc_NBO()
9703 NBOs_Coef_a[spin0][i-1][Gc_AN][j] = NHOs_Coef[spin0][snum][Gc_AN][j] * temp_M2[1][1] in Calc_NBO()
9704 + NHOs_Coef[spin0][qnum][Gc_AN][j] * temp_M2[2][1]; in Calc_NBO()
H A Dopenmx_common.h2860 double ****NHOs_Coef,****NBOs_Coef_b,****NBOs_Coef_a; variable
H A DOutData.c1418 MO_Grid_tmp[GN] += NHOs_Coef[spin][orbit][Gc_AN][i] * in out_Cluster_NBO()