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
|
/**********************************************************************
TRAN_Calc_Hopping_G.c:
TRAN_Calc_Hopping_G.c is a subroutine to calculate off-diagonal Green's
funtions, GCL and GCR, which are used to calculate the density of states
near the boundary regions.
Log of TRAN_Calc_Hopping_G.c:
24/July/2008 Released by T.Ozaki
***********************************************************************/
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <math.h>
#ifdef nompi
#include "mimic_mpi.h"
#else
#include <mpi.h>
#endif
#include "tran_prototypes.h"
#include "lapack_prototypes.h"
/* calculate -gc (w sce - hce) gs */
void TRAN_Calc_Hopping_G(
/* input */
dcomplex w,
int ne, /* size of electrode */
int nc, /* size of central region */
dcomplex *gs, /* surface green function of electrode, size=ne*ne */
dcomplex *gc, /* green function of central region, size=nc*nc */
dcomplex *hce, /* e.g., HCL, size=nc*ne */
dcomplex *sce, /* e.g., SCL, size=nc*ne */
/* output */
dcomplex *gh /* e.g., GCL_R , size=nc*ne */
)
#define hce_ref(i,j) hce[ nc*((j)-1)+(i)-1]
#define sce_ref(i,j) sce[ nc*((j)-1)+(i)-1]
#define wSH1_ref(i,j) wSH1[ nc*((j)-1) + (i)-1 ]
{
int i,j;
dcomplex a,b;
dcomplex *wSH1;
dcomplex *wSHG;
a.r = 1.0; a.i = 0.0;
b.r = 0.0; b.i = 0.0;
/* allocation of arrays */
wSH1 = (dcomplex*)malloc(sizeof(dcomplex)*nc*ne);
wSHG = (dcomplex*)malloc(sizeof(dcomplex)*nc*ne);
/* wSH1 = -(w sce - hce) */
for (i=1; i<=nc; i++) {
for (j=1; j<=ne; j++) {
wSH1_ref(i,j).r = -(w.r*sce_ref(i,j).r - w.i*sce_ref(i,j).i - hce_ref(i,j).r);
wSH1_ref(i,j).i = -(w.i*sce_ref(i,j).r + w.r*sce_ref(i,j).i - hce_ref(i,j).i);
}
}
/* gc wSH1 -> wSHG */
/***********************
gc nc x nc
wSH1 nc x ne
wSHG nc x ne
************************/
F77_NAME(zgemm,ZGEMM)( "N","N", &nc, &ne, &nc, &a, gc, &nc, wSH1, &nc, &b, wSHG, &nc );
/* wSHG * gs -> gh */
/************************
wSHG nc x ne
gs ne x ne
gh nc x ne
************************/
F77_NAME(zgemm,ZGEMM)( "N","N", &nc, &ne, &ne, &a, wSHG, &nc, gs, &ne, &b, gh, &nc );
/* freeing of arrays */
free(wSHG);
free(wSH1);
}
|
