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Searched refs:Ngrid3 (Results 1 – 25 of 32) sorted by relevance

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/dports/science/openmx/openmx3.8/source/
H A Dcube2xsf.c81 (double)Ngrid3 * gtv[3][1] * BohrR, in cube2xsf()
82 (double)Ngrid3 * gtv[3][2] * BohrR, in cube2xsf()
83 (double)Ngrid3 * gtv[3][3] * BohrR); in cube2xsf()
115 (double)Ngrid3 * gtv[3][1] * BohrR, in cube2xsf()
116 (double)Ngrid3 * gtv[3][2] * BohrR, in cube2xsf()
137 for (k = 0; k <= Ngrid3; k++){ in cube2xsf()
141 kk = k % Ngrid3; in cube2xsf()
143 n = ii * Ngrid2 * Ngrid3 + jj * Ngrid3 + kk; in cube2xsf()
269 for (k = 0; k <= Ngrid3; k++){ in cube2xsf_bin()
273 kk = k % Ngrid3; in cube2xsf_bin()
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H A DTRAN_CDen_Main.c263 i3m = (i3 - 1 + Ngrid3) % Ngrid3; in TRAN_Current_NonLoc()
264 i3p = (i3 + 1 + Ngrid3) % Ngrid3; in TRAN_Current_NonLoc()
308 Rho[i3 + i2*Ngrid3 + i1*Ngrid2*Ngrid3] = in TRAN_Current_NonLoc()
617 i3m = (i3 - 1 + Ngrid3) % Ngrid3; in TRAN_Current_AddNLoc()
618 i3p = (i3 + 1 + Ngrid3) % Ngrid3; in TRAN_Current_AddNLoc()
622 ( Rho[i3 + i2*Ngrid3 + i1p*Ngrid2*Ngrid3] in TRAN_Current_AddNLoc()
627 ( Rho[i3 + i2p*Ngrid3 + i1*Ngrid2*Ngrid3] in TRAN_Current_AddNLoc()
631 ( Rho[i3p + i2*Ngrid3 + i1*Ngrid2*Ngrid3] in TRAN_Current_AddNLoc()
745 GN = i1*Ngrid2*Ngrid3 + i2*Ngrid3 + i3; in Print_CubeCData_CDensity()
1032 GN = i1*Ngrid2*Ngrid3 + i2*Ngrid3 + i3; in TRAN_Current_OutputVector()
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H A DTRAN_Add_ADensity_Lead.c30 int Ngrid3, in TRAN_Add_ADensity_Lead() argument
34 #define grid_e_ref(i,j,k) ( ((i)-l1[0]) *Ngrid2*Ngrid3+(j)*Ngrid3+(k) ) in TRAN_Add_ADensity_Lead()
51 GNs = ((myid*N2D+numprocs-1)/numprocs)*Ngrid3; in TRAN_Add_ADensity_Lead()
74 i = GN/(Ngrid2*Ngrid3); in TRAN_Add_ADensity_Lead()
75 j = (GN - i*Ngrid2*Ngrid3)/Ngrid3; in TRAN_Add_ADensity_Lead()
76 k = GN - i*Ngrid2*Ngrid3 - j*Ngrid3; in TRAN_Add_ADensity_Lead()
H A DTRAN_Add_Density_Lead.c32 int Ngrid3, in TRAN_Add_Density_Lead() argument
36 #define grid_e_ref(i,j,k) ( ((i)-l1[0])*Ngrid2*Ngrid3+(j)*Ngrid3+(k) ) in TRAN_Add_Density_Lead()
53 GNs = ((myid*N2D+numprocs-1)/numprocs)*Ngrid3; in TRAN_Add_Density_Lead()
76 i = GN/(Ngrid2*Ngrid3); in TRAN_Add_Density_Lead()
77 j = (GN - i*Ngrid2*Ngrid3)/Ngrid3; in TRAN_Add_Density_Lead()
78 k = GN - i*Ngrid2*Ngrid3 - j*Ngrid3; in TRAN_Add_Density_Lead()
H A DTRAN_Poisson.c110 N2D = Ngrid3*Ngrid2; in TRAN_Poisson_FFT()
165 j = (GN - i*Ngrid2*Ngrid3)/Ngrid3; in TRAN_Poisson_FFT()
166 k = GN - i*Ngrid2*Ngrid3 - j*Ngrid3; in TRAN_Poisson_FFT()
181 MN1 = j*Ngrid3 + k; in TRAN_Poisson_FFT()
211 j = (GN - i*Ngrid2*Ngrid3)/Ngrid3; in TRAN_Poisson_FFT()
212 k = GN - i*Ngrid2*Ngrid3 - j*Ngrid3; in TRAN_Poisson_FFT()
247 j = (GN - i*Ngrid2*Ngrid3)/Ngrid3; in TRAN_Poisson_FFT()
248 k = GN - i*Ngrid2*Ngrid3 - j*Ngrid3; in TRAN_Poisson_FFT()
305 N2D = Ngrid3*Ngrid2; in TRAN_Poisson_FD()
405 j = (GN - i*Ngrid2*Ngrid3)/Ngrid3; in TRAN_Poisson_FD()
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H A DTRAN_Set_Electrode_Grid.c197 for (n3=0; n3<Ngrid3; n3++){ in TRAN_Set_Electrode_Grid()
199 GNc = n1*Ngrid2*Ngrid3 + n2*Ngrid3 + n3; in TRAN_Set_Electrode_Grid()
313 gidx = (n1-l1[0])*Ngrid2*Ngrid3 + n2*Ngrid3 + n3; in TRAN_Set_Electrode_Grid()
325 gidx = (n1-l1[0])*Ngrid2*Ngrid3 + n2*Ngrid3 + n3; in TRAN_Set_Electrode_Grid()
353 for (n3=0; n3<Ngrid3; n3++){ in TRAN_Set_Electrode_Grid()
369 for (n3=0; n3<Ngrid3; n3++){ in TRAN_Set_Electrode_Grid()
377 for (k3=0; k3<Ngrid3; k3++){ in TRAN_Set_Electrode_Grid()
416 for (k3=0; k3<Ngrid3; k3++){ in TRAN_Set_Electrode_Grid()
469 for (k3=0; k3<Ngrid3; k3++){ in TRAN_Set_Electrode_Grid()
536 for (n3=0; n3<Ngrid3; n3++){ in TRAN_Set_Electrode_Grid()
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H A Dbin2txt.c65 int i,j,k,n,ct_AN,atomnum,Ngrid1,Ngrid2,Ngrid3; in convert_cube() local
91 fread(&Ngrid3, sizeof(int), 1, fp1); in convert_cube()
101 Ngrid3,gtv[3][1],gtv[3][2],gtv[3][3]); in convert_cube()
123 dlist = (double*)malloc(sizeof(double)*Ngrid2*Ngrid3); in convert_cube()
127 fread(dlist, sizeof(double), Ngrid2*Ngrid3, fp1); in convert_cube()
131 for (k=0; k<Ngrid3; k++){ in convert_cube()
138 if (Ngrid3%6!=0) fprintf(fp2,"\n"); in convert_cube()
164 int GridNum,Ngrid1,Ngrid2,Ngrid3; in convert_xsf() local
246 int i,j,k,n,n1,n2,n3,Ngrid1,Ngrid2,Ngrid3; in convert_grid() local
264 fread(&Ngrid3, sizeof(int), 1, fp1); in convert_grid()
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H A DTRAN_Output_HKS_Write_Grid.c26 int Ngrid3, in TRAN_Output_HKS_Write_Grid() argument
46 size = (((N2D+numprocs-1)/numprocs)+2)*Ngrid3; in TRAN_Output_HKS_Write_Grid()
53 Nb = (((ID+1)*N2D+numprocs-1)/numprocs)*Ngrid3 in TRAN_Output_HKS_Write_Grid()
54 -((ID*N2D+numprocs-1)/numprocs)*Ngrid3; in TRAN_Output_HKS_Write_Grid()
H A Desp.c64 int Ngrid1,Ngrid2,Ngrid3; variable
405 for (n3=0; n3<Ngrid3; n3++){ in calc_esp()
435 for (n3=0; n3<Ngrid3; n3++){ in calc_esp()
618 for (n3=0; n3<Ngrid3; n3++){ in calc_esp()
679 for (n3=0; n3<Ngrid3; n3++){ in find_grids()
689 for (n3=0; n3<Ngrid3; n3++){ in find_grids()
726 for (n3=0; n3<Ngrid3; n3++){ in find_grids()
803 tv[3][1] = (double)Ngrid3*gtv[3][1]; in read_vhart()
858 for (n3=0; n3<Ngrid3; n3++){ in read_vhart()
867 for (n3=0; n3<Ngrid3; n3++){ in read_vhart()
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H A Dtran_prototypes.h94 int Ngrid3,
245 int Ngrid3,
393 int Ngrid3,
439 int Ngrid3,
449 int Ngrid3,
565 int Ngrid1, int Ngrid2, int Ngrid3,
619 int Ngrid3 /* # of c grid points */
670 void TRAN_adjust_Ngrid( MPI_Comm comm1, int *Ngrid1,int *Ngrid2, int *Ngrid3);
H A DTRAN_adjust_Ngrid.c21 void TRAN_adjust_Ngrid( MPI_Comm comm1, int *Ngrid1,int *Ngrid2, int *Ngrid3) in TRAN_adjust_Ngrid() argument
41 *Ngrid3 = Ngrid3_e[0]; in TRAN_adjust_Ngrid()
H A DPoisson.c66 tmp0 = 4.0*PI/(double)(Ngrid1*Ngrid2*Ngrid3); in Poisson()
68 N2D = Ngrid3*Ngrid2; in Poisson()
84 if (k3<Ngrid3/2) sk3 = (double)k3; in Poisson()
85 else sk3 = (double)(k3 - Ngrid3); in Poisson()
151 p = fftw_plan_dft_1d(Ngrid3,in,out,-1,FFTW_ESTIMATE); in FFT_Poisson()
153 for (BN_AB=0; BN_AB<My_NumGridB_AB; BN_AB+=Ngrid3){ in FFT_Poisson()
155 for (i=0; i<Ngrid3; i++){ in FFT_Poisson()
162 for (i=0; i<Ngrid3; i++){ in FFT_Poisson()
765 for (BN_AB=0; BN_AB<My_NumGridB_AB; BN_AB+=Ngrid3){ in Inverse_FFT_Poisson()
767 for (i=0; i<Ngrid3; i++){ in Inverse_FFT_Poisson()
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H A DTRAN_Channel_Output.c49 Ngrid3, gtv[3][1], gtv[3][2], gtv[3][3]); in Print_CubeTitle_EigenChannel()
99 fwrite(&Ngrid3, sizeof(int), 1, fp); in Print_CubeTitle_EigenChannel_Bin()
136 for (i3 = 0; i3<Ngrid3; i3++){ in Print_CubeCData_MO()
137 GN = i1*Ngrid2*Ngrid3 + i2*Ngrid3 + i3; in Print_CubeCData_MO()
149 if (Ngrid3 % 6 != 0) fprintf(fp, "\n"); in Print_CubeCData_MO()
509 fwrite(RMO_Grid, sizeof(double), Ngrid1 * Ngrid2 * Ngrid3, fp); in TRAN_Output_ChannelCube()
540 fwrite(IMO_Grid, sizeof(double), Ngrid1 * Ngrid2 * Ngrid3, fp); in TRAN_Output_ChannelCube()
H A DSet_Vpot.c115 hNgrid3 = Ngrid3/2; in Set_Vpot()
120 GNs = ((myid*N2D+numprocs-1)/numprocs)*Ngrid3; in Set_Vpot()
125 i = GN_AB/(Ngrid2*Ngrid3); in Set_Vpot()
126 j = (GN_AB - i*(Ngrid2*Ngrid3))/Ngrid3; in Set_Vpot()
127 k = GN_AB - i*(Ngrid2*Ngrid3) - j*Ngrid3; in Set_Vpot()
H A Dopenmx_common.c801 n1 = GN/(Ngrid2*Ngrid3); in GN2N()
802 n2 = (GN - n1*(Ngrid2*Ngrid3))/Ngrid3; in GN2N()
803 n3 = GN - n1*(Ngrid2*Ngrid3) - n2*Ngrid3; in GN2N()
859 n1 = GN/(Ngrid2*Ngrid3); in Get_Grid_XYZ()
860 n2 = (GN - n1*(Ngrid2*Ngrid3))/Ngrid3; in Get_Grid_XYZ()
861 n3 = GN - n1*(Ngrid2*Ngrid3) - n2*Ngrid3; in Get_Grid_XYZ()
H A Dtruncation.c4549 N = l1*Ngrid2*Ngrid3 + l2*Ngrid3 + l3; in UCell_Box()
8728 n2 = (GN_AB - n1*(Ngrid2*Ngrid3))/Ngrid3; in Construct_MPI_Data_Structure_Grid()
8729 n3 = GN_AB - n1*(Ngrid2*Ngrid3) - n2*Ngrid3; in Construct_MPI_Data_Structure_Grid()
8795 n2 = (GN_AB - n1*(Ngrid2*Ngrid3))/Ngrid3; in Construct_MPI_Data_Structure_Grid()
8796 n3 = GN_AB - n1*(Ngrid2*Ngrid3) - n2*Ngrid3; in Construct_MPI_Data_Structure_Grid()
8841 n2 = (GN_AB - n1*(Ngrid2*Ngrid3))/Ngrid3; in Construct_MPI_Data_Structure_Grid()
8842 n3 = GN_AB - n1*(Ngrid2*Ngrid3) - n2*Ngrid3; in Construct_MPI_Data_Structure_Grid()
8928 n2 = (GN_AB - n1*(Ngrid2*Ngrid3))/Ngrid3; in Construct_MPI_Data_Structure_Grid()
8929 n3 = GN_AB - n1*(Ngrid2*Ngrid3) - n2*Ngrid3; in Construct_MPI_Data_Structure_Grid()
8987 n2 = (GN_AB - n1*(Ngrid2*Ngrid3))/Ngrid3; in Construct_MPI_Data_Structure_Grid()
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H A DTRAN_Apply_Bias2e.c40 int Ngrid3, in TRAN_Apply_Bias2e() argument
98 for (i=0; i<Ngrid1*Ngrid2*Ngrid3; i++) { in TRAN_Apply_Bias2e()
H A DKerker_Mixing_Rhok.c167 N2D = Ngrid3*Ngrid2; in Kerker_Mixing_Rhok_Normal()
185 if (k3<Ngrid3/2) sk3 = (double)k3; in Kerker_Mixing_Rhok_Normal()
186 else sk3 = (double)(k3 - Ngrid3); in Kerker_Mixing_Rhok_Normal()
246 Norm = Norm/(double)(Ngrid1*Ngrid2*Ngrid3); in Kerker_Mixing_Rhok_Normal()
407 tmp0 = 1.0/(double)(Ngrid1*Ngrid2*Ngrid3); in Kerker_Mixing_Rhok_Normal()
526 N2D = Ngrid3*Ngrid2; in Kerker_Mixing_Rhok_NEGF()
544 if (k3<Ngrid3/2) sk3 = (double)k3; in Kerker_Mixing_Rhok_NEGF()
545 else sk3 = (double)(k3 - Ngrid3); in Kerker_Mixing_Rhok_NEGF()
H A DOutData_Binary.c919 fwrite(&Ngrid3, sizeof(int), 1, fp); in out_grid()
925 for (n3=0; n3<Ngrid3; n3++){ in out_grid()
1785 fwrite(&Ngrid3, sizeof(int), 1, fp); in Print_CubeTitle()
1972 for (n3=0; n3<Ngrid3; n3++){ in Print_VectorData()
2008 n1 = GN_AB/(Ngrid2*Ngrid3); in Print_VectorData()
2009 n2 = (GN_AB - n1*(Ngrid2*Ngrid3))/Ngrid3; in Print_VectorData()
2010 n3 = GN_AB - n1*(Ngrid2*Ngrid3) - n2*Ngrid3; in Print_VectorData()
2014 GN = n1*Ngrid2*Ngrid3 + n2*Ngrid3 + n3; in Print_VectorData()
2653 for (i3=0; i3<Ngrid3; i3++){ in Print_CubeData_MO()
2654 GN = i1*Ngrid2*Ngrid3 + i2*Ngrid3 + i3; in Print_CubeData_MO()
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H A DPoisson_ESM.c137 tmp0 =1.0/(double)(Ngrid1*Ngrid2*Ngrid3); in Poisson_ESM()
139 N2D = Ngrid3*Ngrid2; in Poisson_ESM()
192 if (k3<Ngrid3/2) sk3 = (double)k3; in Poisson_ESM()
193 else sk3 = (double)(k3 - Ngrid3); in Poisson_ESM()
384 if (k3<Ngrid3/2) sk3 = (double)k3; in Poisson_ESM()
385 else sk3 = (double)(k3 - Ngrid3); in Poisson_ESM()
597 if (k3<Ngrid3/2) sk3 = (double)k3; in Poisson_ESM()
598 else sk3 = (double)(k3 - Ngrid3); in Poisson_ESM()
H A DOutData.c2224 for (n3=0; n3<Ngrid3; n3++){ in Print_CubeData()
2241 if (Ngrid3%6!=0) fprintf(fp,"\n"); in Print_CubeData()
2358 for (n3=0; n3<Ngrid3; n3++){ in Print_VectorData()
2388 n1 = GN_AB/(Ngrid2*Ngrid3); in Print_VectorData()
2389 n2 = (GN_AB - n1*(Ngrid2*Ngrid3))/Ngrid3; in Print_VectorData()
2390 n3 = GN_AB - n1*(Ngrid2*Ngrid3) - n2*Ngrid3; in Print_VectorData()
2394 GN = n1*Ngrid2*Ngrid3 + n2*Ngrid3 + n3; in Print_VectorData()
3015 for (i3=0; i3<Ngrid3; i3++){ in Print_CubeData_MO()
3016 GN = i1*Ngrid2*Ngrid3 + i2*Ngrid3 + i3; in Print_CubeData_MO()
3096 for (i3=0; i3<Ngrid3; i3++){ in Print_CubeCData_MO()
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H A DTRAN_Output_HKS.c146 i_vec[i++]= Ngrid3; in TRAN_Output_HKS()
495 Ngrid1,Ngrid2,Ngrid3, in TRAN_Output_HKS()
501 Ngrid1,Ngrid2,Ngrid3, in TRAN_Output_HKS()
H A DTRAN_Print_Grid.c288 int Ngrid1, int Ngrid2, int Ngrid3, /* 0:Ngrid1, 0:Ngrid2, Ngrid3s:Ngrid3e */ in TRAN_Print_Grid_Startv() argument
306 for (k=0; k<Ngrid3;k++) { in TRAN_Print_Grid_Startv()
H A DFind_CGrids.c93 else if (i0==3) N = Ngrid3; in Find_ln()
H A DDIIS_Mixing_Rhok.c215 N2D = Ngrid3*Ngrid2; in DIIS_Mixing_Rhok_Normal()
233 if (k3<Ngrid3/2) sk3 = (double)k3; in DIIS_Mixing_Rhok_Normal()
234 else sk3 = (double)(k3 - Ngrid3); in DIIS_Mixing_Rhok_Normal()
402 NormRD[0] = A[0][0]/(double)Ngrid1/(double)Ngrid2/(double)Ngrid3/(double)spinmax; in DIIS_Mixing_Rhok_Normal()
758 tmp0 = 1.0/(double)Ngrid1/(double)Ngrid2/(double)Ngrid3; in DIIS_Mixing_Rhok_Normal()
957 N2D = Ngrid3*Ngrid2; in DIIS_Mixing_Rhok_NEGF()
973 if (k3<Ngrid3/2) sk3 = (double)k3; in DIIS_Mixing_Rhok_NEGF()
974 else sk3 = (double)(k3 - Ngrid3); in DIIS_Mixing_Rhok_NEGF()

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