1 /**********************************************************************
2 TRAN_Add_ADensity_Lead.c:
3
4 TRAN_Add_ADensity_Lead.c is a subroutine to correct atomic charge
5 density near the boundary region of the extended system
6 The super position of atomic charge density from that of electrodes
7 is added to the regions [0:TRAN_grid_bound[0]] and
8 [TRAN_grid_bound[1]:Ngrid1-1].
9
10 Log of TRAN_Add_ADensity_Lead.c:
11
12 24/July/2008 Released by T.Ozaki
13 24/Apr/2012 Modified by T.Ozaki
14
15 ***********************************************************************/
16
17 #include <stdio.h>
18 #include <stdlib.h>
19 #include <string.h>
20 #include <mpi.h>
21 #include "tran_variables.h"
22 #include "tran_prototypes.h"
23
24
TRAN_Add_ADensity_Lead(MPI_Comm comm1,int SpinP_switch,int Ngrid1,int Ngrid2,int Ngrid3,int My_NumGridB_AB,double * ADensity_Grid_B)25 void TRAN_Add_ADensity_Lead(
26 MPI_Comm comm1,
27 int SpinP_switch,
28 int Ngrid1,
29 int Ngrid2,
30 int Ngrid3,
31 int My_NumGridB_AB,
32 double *ADensity_Grid_B)
33
34 #define grid_e_ref(i,j,k) ( ((i)-l1[0]) *Ngrid2*Ngrid3+(j)*Ngrid3+(k) )
35
36 {
37 int side,l1[2],N2D,GNs;
38 int i,j,k,spin,GN,BN_AB;
39 int myid,numprocs;
40
41 MPI_Comm_size(comm1,&numprocs);
42 MPI_Comm_rank(comm1,&myid);
43
44 if (myid==Host_ID){
45 printf("<TRAN_Add_ADensity_Lead>\n");
46 }
47
48 /* set N2D and GNs */
49
50 N2D = Ngrid1*Ngrid2;
51 GNs = ((myid*N2D+numprocs-1)/numprocs)*Ngrid3;
52
53 /***********************************************************
54 add contribution to atomic charge density from electrodes
55
56 side=0 -> left lead
57 side=1 -> right lead
58 ***********************************************************/
59
60 for (side=0; side<=1; side++){
61
62 if (side==0){
63 l1[0] = 0;
64 l1[1] = TRAN_grid_bound[0];
65 }
66 else{
67 l1[0] = TRAN_grid_bound[1];
68 l1[1] = Ngrid1-1;
69 }
70
71 for (BN_AB=0; BN_AB<My_NumGridB_AB; BN_AB++){
72
73 GN = BN_AB + GNs;
74 i = GN/(Ngrid2*Ngrid3);
75 j = (GN - i*Ngrid2*Ngrid3)/Ngrid3;
76 k = GN - i*Ngrid2*Ngrid3 - j*Ngrid3;
77
78 if ( l1[0]<=i && i<=l1[1] ) {
79
80 ADensity_Grid_B[BN_AB] += ElectrodeADensity_Grid[side][ grid_e_ref(i,j,k) ];
81 }
82 }
83 }
84 }
85