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/**********************************************************************
TRAN_Add_ADensity_Lead.c:
TRAN_Add_ADensity_Lead.c is a subroutine to correct atomic charge
density near the boundary region of the extended system
The super position of atomic 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_ADensity_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_ADensity_Lead(
MPI_Comm comm1,
int SpinP_switch,
int Ngrid1,
int Ngrid2,
int Ngrid3,
int Num_Cells0,
int *My_Cell0,
int *My_Cell1,
double *ADensity_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_ADensity_Lead>\n");
}
/* left lead */
side = 0;
l1[0] = 0;
l1[1] = TRAN_grid_bound[0];
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++) {
ADensity_Grid[ grid_ref(i,j,k) ] += ElectrodeADensity_Grid[side][ grid_e_ref(ie,j,k) ];
}
}
}
}
/* right lead */
side = 1;
l1[0] = TRAN_grid_bound[1];
l1[1] = Ngrid1-1;
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++) {
ADensity_Grid[ grid_ref(i,j,k) ] += ElectrodeADensity_Grid[side][ grid_e_ref(ie,j,k) ];
}
}
}
}
}
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