/dports/science/openmx/openmx3.8/source/ |
H A D | Mulliken_Charge.c | 186 if (SpinP_switch==3){ in Mulliken_Charge() 222 if (SpinP_switch==0){ in Mulliken_Charge() 242 if (SpinP_switch==3){ in Mulliken_Charge() 270 if (SpinP_switch==3){ in Mulliken_Charge() 307 if (SpinP_switch==3){ in Mulliken_Charge() 324 if (SpinP_switch==3){ in Mulliken_Charge() 396 if (SpinP_switch==0){ in Mulliken_Charge() 635 if (SpinP_switch==0 || SpinP_switch==1){ in Mulliken_Charge() 652 if (SpinP_switch==0){ in Mulliken_Charge() 666 if (SpinP_switch==0){ in Mulliken_Charge() [all …]
|
H A D | Set_Density_Grid.c | 638 if (SpinP_switch==0){ in Set_Density_Grid() 724 if ( SpinP_switch==0 ){ in Set_Density_Grid() 753 if (SpinP_switch==3){ in Set_Density_Grid() 865 if (SpinP_switch==0){ in Data_Grid_Copy_B2C_2() 911 if (SpinP_switch==0){ in Data_Grid_Copy_B2C_2() 914 else if (SpinP_switch==1){ in Data_Grid_Copy_B2C_2() 934 if (SpinP_switch==0){ in Data_Grid_Copy_B2C_2() 956 if (SpinP_switch==0){ in Data_Grid_Copy_B2C_2() 1207 if (SpinP_switch==0){ in Density_Grid_Copy_B2D() 1232 if (SpinP_switch==0){ in Density_Grid_Copy_B2D() [all …]
|
H A D | DFT.c | 490 if ( SpinP_switch==0 || SpinP_switch==1 ){ in DFT() 521 if ( SpinP_switch==0 || SpinP_switch==1 ){ in DFT() 538 if ( SpinP_switch==0 || SpinP_switch==1 ){ in DFT() 925 if (SpinP_switch<2) { in DFT() 995 if (SpinP_switch==0){ in DFT() 1190 if (SpinP_switch<=1) in DFT() 1321 if (SpinP_switch<2) { in DFT() 1421 if (SpinP_switch<=1) in DFT() 1562 if (SpinP_switch<2) { in DFT() 2842 if ( SpinP_switch==0 || SpinP_switch==1 ){ in DFT() [all …]
|
H A D | DosMain.c | 46 int SpinP_switch, 125 int SpinP_switch; in main() local 436 if (SpinP_switch==1) { in Dos_Histgram() 615 if (SpinP_switch==1) { in Dos_Gaussian() 641 int SpinP_switch, in DosDC_Gaussian() argument 788 if (SpinP_switch==1) { in DosDC_Gaussian() 939 if (SpinP_switch==1) { in Dos_NEGF() 1124 if (SpinP_switch==1) { in Dos_Tetrahedron() 1463 if (SpinP_switch==1) { in Spectra_Gaussian() 1792 if (SpinP_switch==1) { in SpectraDC_Gaussian() [all …]
|
H A D | jx.c | 222 for (i=0; i<=SpinP_switch; i++){ in main() 244 for (spin=0; spin<=SpinP_switch; spin++){ in main() 785 for (spin=0; spin<=SpinP_switch; spin++){ in jx_cluster1() 806 for (spin=0; spin<=SpinP_switch; spin++){ in jx_cluster1() 820 for (spin=0; spin<=SpinP_switch; spin++){ in jx_cluster1() 859 for (spin=0; spin<=SpinP_switch; spin++){ in jx_cluster1() 870 for (spin=0; spin<=SpinP_switch; spin++){ in jx_cluster1() 921 for (spin=0; spin<=SpinP_switch; spin++){ in jx_cluster1() 1054 for (spin=0; spin<=SpinP_switch; spin++){ in jx_cluster1() 1067 for (spin=0; spin<=SpinP_switch; spin++){ in jx_cluster1() [all …]
|
H A D | tran_prototypes.h | 58 int SpinP_switch, 86 int SpinP_switch, 222 int SpinP_switch, 242 int SpinP_switch, 259 int SpinP_switch, 300 int SpinP_switch, 327 int SpinP_switch, 371 int SpinP_switch, 405 int SpinP_switch, 436 int SpinP_switch, [all …]
|
H A D | Set_Aden_Grid.c | 322 if (SpinP_switch==3){ in Set_Aden_Grid() 372 if ( SpinP_switch==0 ){ in Set_Aden_Grid() 434 if (SpinP_switch==3){ in Set_Aden_Grid() 453 if ( SpinP_switch==0 ){ in Set_Aden_Grid() 458 else if ( SpinP_switch==1 || SpinP_switch==3 ){ in Set_Aden_Grid() 506 if (SpinP_switch<=1){ in Set_Aden_Grid() 547 if (SpinP_switch<=1){ in Set_Aden_Grid() 551 else if (SpinP_switch==3){ in Set_Aden_Grid() 568 if (SpinP_switch<=1){ in Set_Aden_Grid() 669 if (SpinP_switch<=1){ in Set_Aden_Grid() [all …]
|
H A D | TRAN_DFT_NC.c | 38 int SpinP_switch, 77 int SpinP_switch, 110 int SpinP_switch, 147 int SpinP_switch, in TRAN_DFT_NC() argument 186 SpinP_switch, in TRAN_DFT_NC() 240 int SpinP_switch, in TRAN_DFT_Original() argument 490 for (k=0; k<(SpinP_switch+1); k++){ in TRAN_DFT_Original() 568 for (k=0; k<=SpinP_switch; k++) { in TRAN_DFT_Original() 874 int SpinP_switch, in TRAN_DFT_Kdependent() argument 973 for (k=0; k<=SpinP_switch; k++) { in TRAN_DFT_Kdependent() [all …]
|
H A D | TRAN_Main_Analysis.c | 159 int SpinP_switch, 184 int SpinP_switch, 338 int *SpinP_switch, 752 SpinP_switch, in TRAN_Main_Analysis() 778 SpinP_switch, in TRAN_Main_Analysis() 806 SpinP_switch, in TRAN_Main_Analysis() 894 SpinP_switch, in TRAN_Main_Analysis() 910 SpinP_switch, in TRAN_Main_Analysis() 938 SpinP_switch, in TRAN_Main_Analysis() 1201 SpinP_switch, in TRAN_Main_Analysis() [all …]
|
H A D | TRAN_DFT.c | 34 int SpinP_switch, 105 int SpinP_switch, 137 int SpinP_switch, 172 int SpinP_switch, in TRAN_DFT() argument 208 SpinP_switch, in TRAN_DFT() 451 SpinP_switch, in TRAN_DFT() 598 int SpinP_switch, in TRAN_DFT_Original() argument 919 for (k=0; k<=SpinP_switch; k++) { in TRAN_DFT_Original() 1192 int SpinP_switch, in TRAN_DFT_Kdependent() argument 1249 for (k=0; k<=SpinP_switch; k++) { in TRAN_DFT_Kdependent() [all …]
|
H A D | TRAN_Allocate.c | 47 int SpinP_switch, in TRAN_Allocate_Cregion() argument 72 HCC = (dcomplex**)malloc(sizeof(dcomplex*)*(SpinP_switch+1)); in TRAN_Allocate_Cregion() 73 HCL = (dcomplex**)malloc(sizeof(dcomplex*)*(SpinP_switch+1)); in TRAN_Allocate_Cregion() 74 HCR = (dcomplex**)malloc(sizeof(dcomplex*)*(SpinP_switch+1)); in TRAN_Allocate_Cregion() 75 for (k=0; k<=SpinP_switch; k++) { in TRAN_Allocate_Cregion() 86 void TRAN_Deallocate_Cregion(int SpinP_switch) in TRAN_Deallocate_Cregion() argument 90 for (k=SpinP_switch; k>=0; k--) { in TRAN_Deallocate_Cregion()
|
H A D | Set_Initial_DM.c | 42 for (spin=0; spin<=SpinP_switch; spin++){ in Set_Initial_DM() 60 if (SpinP_switch==0){ in Set_Initial_DM() 64 else if (SpinP_switch==1){ in Set_Initial_DM() 68 else if (SpinP_switch==3){ in Set_Initial_DM() 129 if (SpinP_switch==3){ in Set_Initial_DM()
|
H A D | Cluster_DFT_ScaLAPACK.c | 142 if ( (SpinP_switch==0 || SpinP_switch==1) && SO_switch==0 ){ in Cluster_DFT_ScaLAPACK() 155 else if ( (SpinP_switch==0 || SpinP_switch==1) && SO_switch==1 ){ in Cluster_DFT_ScaLAPACK() 165 else if (SpinP_switch==3){ in Cluster_DFT_ScaLAPACK() 178 int SpinP_switch, in Cluster_collinear() argument 426 if (0==SpinP_switch) { in Cluster_collinear() 844 if (SpinP_switch==0) in Cluster_collinear() 919 if (SpinP_switch==0){ in Cluster_collinear() 928 if (SpinP_switch==0){ in Cluster_collinear() 1205 if (SpinP_switch==0){ in Cluster_collinear() 1216 if (SpinP_switch==0) in Cluster_collinear() [all …]
|
H A D | GR_Pulay_DM.c | 74 for (k=0; k<=SpinP_switch; k++){ in GR_Pulay_DM() 140 for (spin=0; spin<=SpinP_switch; spin++){ in GR_Pulay_DM() 160 for (spin=0; spin<=SpinP_switch; spin++){ in GR_Pulay_DM() 203 for (spin=0; spin<=SpinP_switch; spin++){ in GR_Pulay_DM() 227 for (spin=0; spin<=SpinP_switch; spin++){ in GR_Pulay_DM() 256 for (spin=0; spin<=SpinP_switch; spin++){ in GR_Pulay_DM() 295 for (spin=0; spin<=SpinP_switch; spin++){ in GR_Pulay_DM() 356 for (spin=0; spin<=SpinP_switch; spin++){ in GR_Pulay_DM() 441 for (spin=0; spin<=SpinP_switch; spin++){ in GR_Pulay_DM() 468 for (spin=0; spin<=SpinP_switch; spin++){ in GR_Pulay_DM() [all …]
|
H A D | Free_Arrays.c | 416 if ( SpinP_switch==3 ){ in array0() 534 if (SpinP_switch==3){ in array0() 799 for (k=0; k<=SpinP_switch; k++){ in array0() 839 if (SpinP_switch==3){ in array0() 885 for (k=0; k<=SpinP_switch; k++){ in array0() 925 if (SpinP_switch==3){ in array0() 977 for (k=0; k<=SpinP_switch; k++){ in array0() 1017 if (SpinP_switch==3){ in array0() 1192 && SpinP_switch==3 ){ in array0() 1226 && SpinP_switch==3 ){ in array0() [all …]
|
H A D | TRAN_Channel_Output.c | 34 if (SpinP_switch < 2){ in Print_CubeTitle_EigenChannel() 76 if (SpinP_switch < 2){ in Print_CubeTitle_EigenChannel_Bin() 202 if (SpinP_switch < 2){ in TRAN_Output_ChannelLCAO() 239 if (SpinP_switch < 2){ in TRAN_Output_ChannelLCAO() 249 if (SpinP_switch < 2){ in TRAN_Output_ChannelLCAO() 272 if (SpinP_switch < 2){ in TRAN_Output_ChannelLCAO() 283 if (SpinP_switch < 2){ in TRAN_Output_ChannelLCAO() 294 if (SpinP_switch < 2){ in TRAN_Output_ChannelLCAO() 367 if (SpinP_switch < 2){ in TRAN_Output_ChannelLCAO() 588 if (SpinP_switch == 1) { in TRAN_Output_eigentrans_sum() [all …]
|
H A D | Cluster_DFT.c | 91 if ( (SpinP_switch==0 || SpinP_switch==1) && SO_switch==0 ){ in Cluster_DFT() 101 else if ( (SpinP_switch==0 || SpinP_switch==1) && SO_switch==1 ){ in Cluster_DFT() 111 else if (SpinP_switch==3){ in Cluster_DFT() 124 int SpinP_switch, in Cluster_collinear() argument 364 if (0==SpinP_switch) { in Cluster_collinear() 905 if (SpinP_switch==0) in Cluster_collinear() 980 if (SpinP_switch==0){ in Cluster_collinear() 989 if (SpinP_switch==0){ in Cluster_collinear() 1266 if (SpinP_switch==0){ in Cluster_collinear() 1277 if (SpinP_switch==0) in Cluster_collinear() [all …]
|
H A D | NBO_Cluster.c | 197 for (spin0=0; spin0<=SpinP_switch; spin0++){ in Calc_NAO_Cluster() 362 if (SpinP_switch==1 && spin0==0){ in Calc_NAO_Cluster() 371 else if (SpinP_switch==1 && spin0==1){ in Calc_NAO_Cluster() 381 if (SpinP_switch==0){ in Calc_NAO_Cluster() 390 else if (SpinP_switch==1 && spin0==0){ in Calc_NAO_Cluster() 399 else if (SpinP_switch==1 && spin0==1){ in Calc_NAO_Cluster() 5739 for (spin=0; spin<=SpinP_switch; spin++){ in Calc_NAO_Cluster() 5750 for (spin=0; spin<=SpinP_switch; spin++){ in Calc_NAO_Cluster() 5761 for (spin=0; spin<=SpinP_switch; spin++){ in Calc_NAO_Cluster() 6738 for (spin=0; spin<=SpinP_switch; spin++){ in Calc_NAO_Cluster() [all …]
|
H A D | TRAN_Add_Density_Lead.c | 29 int SpinP_switch, in TRAN_Add_Density_Lead() argument 72 for (spin=0; spin<=SpinP_switch; spin++){ in TRAN_Add_Density_Lead() 84 if (SpinP_switch==0){ in TRAN_Add_Density_Lead()
|
H A D | EC.c | 76 if ( (SpinP_switch==0 || SpinP_switch==1) && SO_switch==0 ){ in EC() 90 else if ( (SpinP_switch==0 || SpinP_switch==1) && SO_switch==1 ){ in EC() 100 else if (SpinP_switch==3){ in EC() 472 for (spin=0; spin<=SpinP_switch; spin++){ in EC_Col3() 562 for (spin=0; spin<=SpinP_switch; spin++){ in EC_Col3() 1385 if (SpinP_switch==0){ in EC_Col3() 1491 if (SpinP_switch==0){ in EC_Col3() 2583 if (SpinP_switch==0){ in EC_Col2() 2695 if (SpinP_switch==0){ in EC_Col2() 3817 if (SpinP_switch==0){ in EC_Col() [all …]
|
H A D | TRAN_Apply_Bias2e.c | 30 int SpinP_switch, in TRAN_Apply_Bias2e() argument 78 if (SpinP_switch<2) { in TRAN_Apply_Bias2e() 79 for (k=0; k<=SpinP_switch; k++) { in TRAN_Apply_Bias2e()
|
H A D | TRAN_DFT_Dosout.c | 55 int SpinP_switch, in TRAN_DFT_Kdependent_NC() argument 158 SpinP_switch, in TRAN_DFT_Kdependent_NC() 495 int SpinP_switch, in TRAN_DFT_Dosout_NC() argument 700 for (spin=0; spin<(SpinP_switch+1); spin++){ in TRAN_DFT_Dosout_NC() 967 int SpinP_switch, in TRAN_DFT_Kdependent_Col() argument 1052 for (k=0; k<=SpinP_switch; k++) { in TRAN_DFT_Kdependent_Col() 1067 SpinP_switch, in TRAN_DFT_Kdependent_Col() 1106 for (k=0; k<=SpinP_switch; k++) { in TRAN_DFT_Kdependent_Col() 1411 int SpinP_switch, in TRAN_DFT_Dosout_Col() argument 1878 int SpinP_switch, in TRAN_DFT_Dosout() argument [all …]
|
H A D | TRAN_Output_Trans_HS.c | 26 int SpinP_switch, 52 int SpinP_switch, 84 int SpinP_switch, in TRAN_Output_Trans_HS() argument 113 SpinP_switch, in TRAN_Output_Trans_HS() 143 SpinP_switch, in TRAN_Output_Trans_HS() 180 int SpinP_switch, in TRAN_Output_Trans_HS_Normal() argument 244 iv[i++]= SpinP_switch; in TRAN_Output_Trans_HS_Normal() 476 if(SpinP_switch == 3) { in TRAN_Output_Trans_HS_Normal() 742 int SpinP_switch, in TRAN_Output_Trans_HS_Direct() argument 814 iv[i++]= SpinP_switch; in TRAN_Output_Trans_HS_Direct() [all …]
|
H A D | TRAN_Set_CentOverlap.c | 62 int SpinP_switch, in TRAN_Set_CentOverlap() argument 120 for (k=0; k<=SpinP_switch; k++) { in TRAN_Set_CentOverlap() 164 for (k=0; k<=SpinP_switch; k++) { in TRAN_Set_CentOverlap() 222 for (k=0; k<=SpinP_switch; k++) { in TRAN_Set_CentOverlap() 273 for (k=0; k<=SpinP_switch; k++) { in TRAN_Set_CentOverlap() 321 for (k=0; k<=SpinP_switch; k++) { in TRAN_Set_CentOverlap() 360 for (k=0; k<=SpinP_switch; k++) { in TRAN_Set_CentOverlap()
|
H A D | Total_Energy.c | 303 if (SpinP_switch==0 || SpinP_switch==1){ in Calc_Ekin() 364 else if (SpinP_switch==3){ in Calc_Ekin() 512 if (SpinP_switch==0 || SpinP_switch==1){ in Calc_Ena() 578 else if (SpinP_switch==3){ in Calc_Ena() 723 if (SpinP_switch==0 || SpinP_switch==1){ in Calc_Enl() 789 else if (SpinP_switch==3){ in Calc_Enl() 860 if (SpinP_switch==0 || SpinP_switch==1){ in Calc_Enl() 897 else if (SpinP_switch==3){ in Calc_Enl() 1930 if (SpinP_switch==0){ in Calc_EXC_EH1() 1936 else if (SpinP_switch==1 || SpinP_switch==3) { in Calc_EXC_EH1() [all …]
|