1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
|
/**********************************************************************
TRAN_Add_Density_Lead.c:
TRAN_Add_Density_Lead.c is a subroutine to correct charge density
near the boundary region of the extended system.
The charge density from that of electrodes is added to the regions
[0:TRAN_grid_bound[0]] and [TRAN_grid_bound[1]:Ngrid1-1].
Log of TRAN_Add_Density_Lead.c:
24/July/2008 Released by T.Ozaki
***********************************************************************/
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#ifdef nompi
#include "mimic_mpi.h"
#else
#include <mpi.h>
#endif
#include "tran_variables.h"
#include "tran_prototypes.h"
void TRAN_Add_Density_Lead(
MPI_Comm comm1,
int SpinP_switch,
int Ngrid1,
int Ngrid2,
int Ngrid3,
int Num_Cells0,
int *My_Cell0,
int *My_Cell1,
double **Density_Grid)
#define grid_ref(i,j,k) ( (i)*Ngrid2*Ngrid3+(j)*Ngrid3+(k) )
#define grid_e_ref(i,j,k) ( ((i)-l1[0]) *Ngrid2*Ngrid3+(j)*Ngrid3+(k) )
{
int side,l1[2];
int i,j,k;
int spin;
int ie;
int myid;
MPI_Comm_rank(comm1,&myid);
if (myid==Host_ID){
printf("<TRAN_Add_Density_Lead>\n");
}
/* left lead */
side = 0;
l1[0] = 0;
l1[1] = TRAN_grid_bound[0];
for (spin=0; spin<=SpinP_switch; spin++){
for (i=0; i<Num_Cells0; i++) {
ie = My_Cell1[i];
if ( l1[0]<=ie && ie<=l1[1] ) {
for (j=0; j<Ngrid2; j++) {
for (k=0; k<Ngrid3; k++) {
Density_Grid[spin][ grid_ref(i,j,k) ] += ElectrodeDensity_Grid[side][spin][ grid_e_ref(ie,j,k) ];
}
if (SpinP_switch==0){
for (k=0; k<Ngrid3; k++) {
Density_Grid[1][ grid_ref(i,j,k) ] += ElectrodeDensity_Grid[side][0][ grid_e_ref(ie,j,k) ];
}
}
}
}
}
} /* spin */
/* right lead */
side = 1;
l1[0] = TRAN_grid_bound[1];
l1[1] = Ngrid1-1;
for (spin=0; spin<=SpinP_switch; spin++){
for (i=0; i<Num_Cells0; i++) {
ie = My_Cell1[i];
if ( l1[0]<=ie && ie<=l1[1] ) {
for (j=0; j<Ngrid2; j++) {
for (k=0; k<Ngrid3; k++) {
Density_Grid[spin][ grid_ref(i,j,k) ] += ElectrodeDensity_Grid[side][spin][ grid_e_ref(ie,j,k) ];
}
if (SpinP_switch==0){
for (k=0; k<Ngrid3; k++) {
Density_Grid[1][ grid_ref(i,j,k) ] += ElectrodeDensity_Grid[side][0][ grid_e_ref(ie,j,k) ];
}
}
}
}
}
} /* spin */
}
|
