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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
24/Apr/2012 Modified by T.Ozaki
***********************************************************************/
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <mpi.h>
#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 My_NumGridB_AB,
double *ADensity_Grid_B)
#define grid_e_ref(i,j,k) ( ((i)-l1[0]) *Ngrid2*Ngrid3+(j)*Ngrid3+(k) )
{
int side,l1[2],N2D,GNs;
int i,j,k,spin,GN,BN_AB;
int myid,numprocs;
MPI_Comm_size(comm1,&numprocs);
MPI_Comm_rank(comm1,&myid);
if (myid==Host_ID){
printf("<TRAN_Add_ADensity_Lead>\n");
}
/* set N2D and GNs */
N2D = Ngrid1*Ngrid2;
GNs = ((myid*N2D+numprocs-1)/numprocs)*Ngrid3;
/***********************************************************
add contribution to atomic charge density from electrodes
side=0 -> left lead
side=1 -> right lead
***********************************************************/
for (side=0; side<=1; side++){
if (side==0){
l1[0] = 0;
l1[1] = TRAN_grid_bound[0];
}
else{
l1[0] = TRAN_grid_bound[1];
l1[1] = Ngrid1-1;
}
for (BN_AB=0; BN_AB<My_NumGridB_AB; BN_AB++){
GN = BN_AB + GNs;
i = GN/(Ngrid2*Ngrid3);
j = (GN - i*Ngrid2*Ngrid3)/Ngrid3;
k = GN - i*Ngrid2*Ngrid3 - j*Ngrid3;
if ( l1[0]<=i && i<=l1[1] ) {
ADensity_Grid_B[BN_AB] += ElectrodeADensity_Grid[side][ grid_e_ref(i,j,k) ];
}
}
}
}
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