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Searched refs:SpinP_switch (Results 1 – 25 of 98) sorted by relevance

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/dports/science/openmx/openmx3.8/source/
H A DMulliken_Charge.c186 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 DSet_Density_Grid.c638 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 DDFT.c490 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 DDosMain.c46 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 Djx.c222 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 Dtran_prototypes.h58 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 DSet_Aden_Grid.c322 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 DTRAN_DFT_NC.c38 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 DTRAN_Main_Analysis.c159 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 DTRAN_DFT.c34 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 DTRAN_Allocate.c47 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 DSet_Initial_DM.c42 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 DCluster_DFT_ScaLAPACK.c142 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 DGR_Pulay_DM.c74 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 DFree_Arrays.c416 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 DTRAN_Channel_Output.c34 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 DCluster_DFT.c91 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 DNBO_Cluster.c197 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 DTRAN_Add_Density_Lead.c29 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 DEC.c76 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 DTRAN_Apply_Bias2e.c30 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 DTRAN_DFT_Dosout.c55 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 DTRAN_Output_Trans_HS.c26 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 DTRAN_Set_CentOverlap.c62 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 DTotal_Energy.c303 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 …]

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