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/**********************************************************************
TRAN_Set_SurfOverlap.c:
TRAN_Set_SurfOverlap.c is a subroutine to construct H00_e, H01_e,
S00_e, and S01_e to make surface Green's functions
Log of TRAN_Set_SurfOverlapP.c:
11/Dec/2005 Released by H.Kino
***********************************************************************/
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <math.h>
#include <mpi.h>
#include "tran_prototypes.h"
#include "tran_variables.h"
/*****************************************
explanation:
atv_ijk[Rn][1..3] has index to the supercell
Rn==0, atv_ijk[Rn][1..3]=0 => means the same cell => S00
atv_ijk[Rn][1]=1 or -1 means the overlap to the nearest neighbor
cell in the direction of the electrode
1 or -1 => S01
assuming atv_ijk[Rn][1]=-1,0 or 1
---------------------------------------------------------
output
double S00_e, S01_e, H00_e, H01_e,
***********************************************/
#define S00_ref(i,j) ( ((j)-1)*NUM+(i)-1 )
void TRAN_Set_SurfOverlap( MPI_Comm comm1,
char *position,
double k2,
double k3 )
{
int NUM,n2;
int Anum, Bnum, wanA, tnoA;
int i,j,k;
int GA_AN;
int GB_AN, LB_AN,wanB, tnoB,Rn;
int l1,l2,l3;
int direction,iside;
double si,co,kRn;
double s,h[10];
static double epscutoff=1.0e-8;
int *MP;
/*debug */
char msg[100];
/*end debug */
/*
printf("<TRAN_Set_SurfOverlap, direction=%s>\n",position);
*/
/* position -> direction */
if ( strcasecmp(position,"left")==0) {
direction = -1;
iside = 0;
}
else if ( strcasecmp(position,"right")==0) {
direction = 1;
iside = 1;
}
/* set MP */
TRAN_Set_MP(0, atomnum_e[iside], WhatSpecies_e[iside], Spe_Total_CNO_e[iside], &NUM, &i);
MP = (int*)malloc(sizeof(int)*(NUM+1));
TRAN_Set_MP(1, atomnum_e[iside], WhatSpecies_e[iside], Spe_Total_CNO_e[iside], &NUM, MP);
n2 = NUM + 1;
for (i=0; i<n2*n2; i++){
S00_e[iside][i].r = 0.0;
S00_e[iside][i].i = 0.0;
S01_e[iside][i].r = 0.0;
S01_e[iside][i].i = 0.0;
}
for (k=0; k<=SpinP_switch_e[iside]; k++) {
for (i=0; i<n2*n2; i++){
H00_e[iside][k][i].r = 0.0;
H00_e[iside][k][i].i = 0.0;
H01_e[iside][k][i].r = 0.0;
H01_e[iside][k][i].i = 0.0;
}
}
for (GA_AN=1; GA_AN<=atomnum_e[iside]; GA_AN++){
wanA = WhatSpecies_e[iside][GA_AN];
tnoA = Spe_Total_CNO_e[iside][wanA];
Anum = MP[GA_AN];
for (LB_AN=0; LB_AN<=FNAN_e[iside][GA_AN]; LB_AN++){
GB_AN = natn_e[iside][GA_AN][LB_AN];
Rn = ncn_e[iside][GA_AN][LB_AN];
wanB = WhatSpecies_e[iside][GB_AN];
tnoB = Spe_Total_CNO_e[iside][wanB];
Bnum = MP[GB_AN];
l1 = atv_ijk_e[iside][Rn][1];
l2 = atv_ijk_e[iside][Rn][2];
l3 = atv_ijk_e[iside][Rn][3];
kRn = k2*(double)l2 + k3*(double)l3;
si = sin(2.0*PI*kRn);
co = cos(2.0*PI*kRn);
if (l1==0) {
for (i=0; i<tnoA; i++){
for (j=0; j<tnoB; j++){
S00_e[iside][S00_ref(Anum+i,Bnum+j)].r += co*OLP_e[iside][0][GA_AN][LB_AN][i][j];
S00_e[iside][S00_ref(Anum+i,Bnum+j)].i += si*OLP_e[iside][0][GA_AN][LB_AN][i][j];
for (k=0; k<=SpinP_switch_e[iside]; k++ ){
H00_e[iside][k][S00_ref(Anum+i,Bnum+j)].r += co*H_e[iside][k][GA_AN][LB_AN][i][j];
H00_e[iside][k][S00_ref(Anum+i,Bnum+j)].i += si*H_e[iside][k][GA_AN][LB_AN][i][j];
}
}
}
}
if (l1==direction) {
for (i=0; i<tnoA; i++){
for (j=0; j<tnoB; j++){
S01_e[iside][S00_ref(Anum+i,Bnum+j)].r += co*OLP_e[iside][0][GA_AN][LB_AN][i][j];
S01_e[iside][S00_ref(Anum+i,Bnum+j)].i += si*OLP_e[iside][0][GA_AN][LB_AN][i][j];
for (k=0; k<=SpinP_switch_e[iside]; k++ ){
H01_e[iside][k][S00_ref(Anum+i,Bnum+j)].r += co*H_e[iside][k][GA_AN][LB_AN][i][j];
H01_e[iside][k][S00_ref(Anum+i,Bnum+j)].i += si*H_e[iside][k][GA_AN][LB_AN][i][j];
}
}
}
}
}
} /* GA_AN */
/* free arrays */
free(MP);
}
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