| /dports/science/openmx/openmx3.8/source/ |
| H A D | SetPara_DFT.c | 528 if (j==0) Spe_PAO_XV[spe][i] = dum; in Read_PAO()
577 Spe_PAO_XV[spe][i] = dum; in Read_PAO()
1054 dx = Spe_PAO_XV[spe][1] - Spe_PAO_XV[spe][0]; in Read_VPS()
1056 sum += Spe_Atomic_Den[spe][i+1]*exp(3.0*Spe_PAO_XV[spe][i]); in Read_VPS()
1066 + KumoF( Spe_Num_Mesh_VPS[spe], Spe_PAO_XV[spe][i], in Read_VPS()
1427 xmin = Spe_PAO_XV[spe][0]; in V_Hart_atom()
1438 Spe_PAO_XV[spe], Spe_PAO_RV[spe], Spe_Atomic_Den[spe])*FineGL_Weight[i]*rp*rp*rp; in V_Hart_atom()
1474 xmax = Spe_PAO_XV[spe][Spe_Num_Mesh_PAO[spe]-1]; in V_Hart_atom()
1484 Spe_PAO_XV[spe], Spe_PAO_RV[spe], Spe_Atomic_Den[spe])*FineGL_Weight[i]*rp*rp; in V_Hart_atom()
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| H A D | Allocate_Arrays.c | 489 Spe_PAO_XV = (double**)malloc(sizeof(double*)*List_YOUSO[18]); in Allocate_Arrays()
491 Spe_PAO_XV[i] = (double*)malloc(sizeof(double)*List_YOUSO[21]); in Allocate_Arrays()
492 for (j=0; j<List_YOUSO[21]; j++) Spe_PAO_XV[i][j] = 0.0; in Allocate_Arrays()
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| H A D | Set_Aden_Grid.c | 162 …c_PCC,Spe_VPS_RV,Spe_VPS_XV,Spe_Num_Mesh_VPS,Spe_PAO_RV,Spe_Atomic_Den,Spe_PAO_XV,Spe_Num_Mesh_PAO… in Set_Aden_Grid()
185 Spe_PAO_XV[Cwan], Spe_PAO_RV[Cwan], Spe_Atomic_Den[Cwan]); in Set_Aden_Grid()
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| H A D | Total_Energy.c | 1172 #pragma omp parallel shared(Spe_Num_Mesh_PAO,Spe_PAO_XV,Spe_Atomic_Den,Max_Nd,level_stdout,TGN_EH0,… in Calc_EH0()
1219 Spe_PAO_XV[wan], Spe_PAO_RV[wan], Spe_Atomic_Den[wan]); in Calc_EH0()
1714 #pragma omp parallel shared(Spe_Atomic_Den2,Spe_PAO_XV,Spe_Num_Mesh_PAO,Leb_Grid_XYZW,My_sumr,My_su… in Calc_EXC_EH1()
1773 Spe_PAO_XV[Hwan], Spe_PAO_RV[Hwan], Spe_Atomic_Den2[Hwan])*F_Vxc_flag; in Calc_EXC_EH1()
1782 Spe_PAO_XV[Hwan], Spe_PAO_RV[Hwan], Spe_Atomic_Den2[Hwan])*F_Vxc_flag; in Calc_EXC_EH1()
2262 Spe_PAO_XV[Cwan], Spe_PAO_RV[Cwan], Spe_Atomic_Den[Cwan]); in Calc_EXC_EH1()
2485 Spe_PAO_XV[Cwan], Spe_PAO_RV[Cwan], Spe_Atomic_Den[Cwan]); in Calc_EXC_EH1()
2611 Spe_PAO_XV[Hwan], Spe_PAO_RV[Hwan], Spe_Atomic_Den2[Hwan]); in Calc_EXC_EH1()
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| H A D | TRAN_Set_Electrode_Grid.c | 327 Spe_PAO_XV[wanA], Spe_PAO_RV[wanA], in TRAN_Set_Electrode_Grid()
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| H A D | openmx_common.h | 720 double **Spe_PAO_XV; variable
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| H A D | Free_Arrays.c | 2677 free(Spe_PAO_XV[i]); in array0()
2679 free(Spe_PAO_XV); in array0()
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| H A D | Stress.c | 735 …c_PCC,Spe_VPS_RV,Spe_VPS_XV,Spe_Num_Mesh_VPS,Spe_PAO_RV,Spe_Atomic_Den,Spe_PAO_XV,Spe_Num_Mesh_PAO… in Stress()
788 Spe_PAO_XV[Cwan], Spe_PAO_RV[Cwan], Spe_Atomic_Den[Cwan]); in Stress()
793 Spe_PAO_XV[Cwan], Spe_PAO_RV[Cwan], Spe_Atomic_Den[Cwan]); in Stress()
1127 #pragma omp parallel shared(Spe_Atomic_Den2,Spe_PAO_XV,Spe_Num_Mesh_PAO,Leb_Grid_XYZW,My_sumr,My_su… in Stress()
1189 Spe_PAO_XV[Hwan], Spe_PAO_RV[Hwan], Spe_Atomic_Den2[Hwan])*F_Vxc_flag; in Stress()
1198 Spe_PAO_XV[Hwan], Spe_PAO_RV[Hwan], Spe_Atomic_Den2[Hwan])*F_Vxc_flag; in Stress()
4172 #pragma omp parallel shared(Spe_Num_Mesh_PAO,Spe_PAO_XV,Spe_Atomic_Den,Max_Nd,level_stdout,TGN_EH0,… in Stress_H0()
4218 Spe_PAO_XV[wan], Spe_PAO_RV[wan], Spe_Atomic_Den[wan]); in Stress_H0()
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| H A D | OutData_Binary.c | 2580 fprintf(fp2,"%18.15f %18.15f ",Spe_PAO_XV[wan][i],Spe_PAO_RV[wan][i]); in out_OrbOpt()
2596 fprintf(fp2,"%18.15f %18.15f ",Spe_PAO_XV[wan][i],Spe_PAO_RV[wan][i]); in out_OrbOpt()
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| H A D | OutData.c | 2937 fprintf(fp2,"%18.15f %18.15f ",Spe_PAO_XV[wan][i],Spe_PAO_RV[wan][i]); in out_OrbOpt()
2953 fprintf(fp2,"%18.15f %18.15f ",Spe_PAO_XV[wan][i],Spe_PAO_RV[wan][i]); in out_OrbOpt()
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| H A D | Force.c | 701 …c_PCC,Spe_VPS_RV,Spe_VPS_XV,Spe_Num_Mesh_VPS,Spe_PAO_RV,Spe_Atomic_Den,Spe_PAO_XV,Spe_Num_Mesh_PAO… in Force()
745 Spe_PAO_XV[Cwan], Spe_PAO_RV[Cwan], Spe_Atomic_Den[Cwan]); in Force()
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