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/**********************************************************************
TRAN_Apply_Bias2e.c:
TRAN_Apply_Bias2e.c is a subroutine to apply source-drain voltage
to the electrodes.
Log of TRAN_Apply_Bias2e.c:
11/Dec/2005 Released by H.Kino
***********************************************************************/
#include <stdio.h>
#include <string.h>
#include <stdlib.h>
#include <math.h>
#ifdef nompi
#include "mimic_mpi.h"
#else
#include <mpi.h>
#endif
#include "tran_prototypes.h"
void TRAN_Apply_Bias2e(
MPI_Comm comm1,
int side,
double voltage, /* applied bias */
double TRAN_eV2Hartree,
int SpinP_switch,
int atomnum,
int *WhatSpecies,
int *Spe_Total_CNO,
int *FNAN,
int **natn,
int Ngrid1,
int Ngrid2,
int Ngrid3,
double ****OLP,
/* output: overwritten */
double *ChemP,
double *****H,
double *dVHart_Grid
)
{
int myid;
MPI_Comm_rank(comm1,&myid);
{
int GA_AN,wanA,tnoA;
int LB_AN,GB_AN,wanB,tnoB;
int i,j,k;
int myid;
MPI_Comm_rank(comm1,&myid);
/* ChemP */
(*ChemP) += voltage;
/* <i|H+V|j> = <i|H|j> + V<i|j> */
for (GA_AN=1; GA_AN<=atomnum; GA_AN++){
wanA = WhatSpecies[GA_AN];
tnoA = Spe_Total_CNO[wanA];
for (LB_AN=0; LB_AN<=FNAN[GA_AN]; LB_AN++){
GB_AN = natn[GA_AN][LB_AN];
wanB = WhatSpecies[GB_AN];
tnoB = Spe_Total_CNO[wanB];
for (i=0; i<tnoA; i++){
for (j=0; j<tnoB; j++){
for (k=0; k<=SpinP_switch; k++) {
H[k][GA_AN][LB_AN][i][j] += voltage*OLP[GA_AN][LB_AN][i][j];
}
}
} /* i */
} /* LB_AN */
} /* GA_AN */
}
{
int i;
/* grid_value += voltage */
for (i=0; i<Ngrid1*Ngrid2*Ngrid3; i++) {
dVHart_Grid[i] += voltage ;
}
}
{
char *s_vec[20];
s_vec[0] = "left";
s_vec[1] = "right";
if (myid==Host_ID){
printf(" add voltage =%8.4f (eV) to the %5s lead: new ChemP (eV): %8.4f\n",
voltage*TRAN_eV2Hartree,s_vec[side],(*ChemP)*TRAN_eV2Hartree);
}
}
}
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