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/**********************************************************************
TRAN_Calc_GridBound.c:
TRAN_Calc_GridBound.c is a subroutine to find the grid boundary region.
output: TRAN_region[] is changed
TRAN_grid_bound[2];
The boundary regions are defined by [0:TRAN_grid_bound[0]] and [TRAN_grid_bound[1]: Ngrid1-1]
Log of TRAN_Calc_GridBound.c:
24/July/2008 Released by H.Kino and 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_variables.h"
#include "tran_prototypes.h"
#ifdef MAX
#undef MAX
#endif
#define MAX(a,b) ((a)>(b))? (a):(b)
#ifdef MIN
#undef MIN
#endif
#define MIN(a,b) ((a)<(b))? (a):(b)
static void Cross_Product(double a[4], double b[4], double c[4]);
static double Dot_Product(double a[4], double b[4]);
void TRAN_Calc_GridBound(MPI_Comm mpi_comm_level1,
int atomnum,
int *WhatSpecies,
double *Spe_Atom_Cut1,
int Ngrid1,
double *Grid_Origin,
double **Gxyz,
double tv[4][4],
double gtv[4][4],
double rgtv[4][4],
double Left_tv[4][4],
double Right_tv[4][4])
{
int ct_AN, wanA;
int i,j;
int side;
double rcutA;
double MinV,MaxV;
int MaxGridNum;
double R[4],Cxyz[4];
double b[4],c[4],v[4];
double coef,Vec0,Vec1;
int myid,numprocs;
/* MPI */
MPI_Comm_size(mpi_comm_level1,&numprocs);
MPI_Comm_rank(mpi_comm_level1,&myid);
for (i=1; i<=3; i++) { R[i] = tv[1][i] - Right_tv[1][i]; }
if (myid==Host_ID){
printf("\n\n<TRAN_Calc_GridBound>\n\n");
}
/******************************************************
find the unit vector perpendicular to the bc-plane
******************************************************/
b[1] = tv[2][1];
b[2] = tv[2][2];
b[3] = tv[2][3];
c[1] = tv[3][1];
c[2] = tv[3][2];
c[3] = tv[3][3];
Cross_Product(b,c,v);
coef = 1.0/sqrt(fabs( Dot_Product(v,v) ));
v[1] = coef*v[1];
v[2] = coef*v[2];
v[3] = coef*v[3];
/**********************************************************
left side
***********************************************************/
MinV = 1.0e+10;
MaxV = -1.0e+10;
for (ct_AN=1; ct_AN<=atomnum; ct_AN++){
if ( TRAN_region[ct_AN]==2 ) { /* left region */
wanA = WhatSpecies[ct_AN];
rcutA = Spe_Atom_Cut1[wanA];
/* find Vec0 and Vec1 */
Cxyz[1] = Gxyz[ct_AN][1] + rcutA*v[1] - Grid_Origin[1];
Cxyz[2] = Gxyz[ct_AN][2] + rcutA*v[2] - Grid_Origin[2];
Cxyz[3] = Gxyz[ct_AN][3] + rcutA*v[3] - Grid_Origin[3];
Vec0 = Dot_Product(Cxyz,rgtv[1])*0.5/PI;
Cxyz[1] = Gxyz[ct_AN][1] - rcutA*v[1] - Grid_Origin[1];
Cxyz[2] = Gxyz[ct_AN][2] - rcutA*v[2] - Grid_Origin[2];
Cxyz[3] = Gxyz[ct_AN][3] - rcutA*v[3] - Grid_Origin[3];
Vec1 = Dot_Product(Cxyz,rgtv[1])*0.5/PI;
if (Vec0<MinV) MinV = Vec0;
if (Vec1<MinV) MinV = Vec1;
if (MaxV<Vec0) MaxV = Vec0;
if (MaxV<Vec1) MaxV = Vec1;
/* set "12" atoms having non-zero overlap with atoms in the left lead */
if ( Vec0<0.0 || Vec1<0.0 ){
TRAN_region[ct_AN] += 10;
}
}
}
/***************************************************
TRAN_grid_bound[0] is the maximum grid point that
basis functions of atoms belonging to the left lead
can ovelap.
***************************************************/
Vec0 = fabs(Dot_Product(Left_tv[1],rgtv[1])*0.5/PI);
TRAN_grid_bound[0] = (int)(MaxV - Vec0) + 1;
/*
if (myid==Host_ID){
printf("Left MinV=%15.12f MaxV=%15.12f\n",MinV,MaxV);
printf("grid_bound (left) =%d\n",TRAN_grid_bound[0]);
}
*/
/**********************************************************
right side
***********************************************************/
MinV = 1.0e+10;
MaxV = -1.0e+10;
MaxGridNum = Dot_Product(tv[1],rgtv[1])*0.5/PI;
for (ct_AN=1; ct_AN<=atomnum; ct_AN++){
if ( TRAN_region[ct_AN]==3 ) { /* right region */
wanA = WhatSpecies[ct_AN];
rcutA = Spe_Atom_Cut1[wanA];
/* find Vec0 and Vec1 */
Cxyz[1] = Gxyz[ct_AN][1] + rcutA*v[1] - Grid_Origin[1];
Cxyz[2] = Gxyz[ct_AN][2] + rcutA*v[2] - Grid_Origin[2];
Cxyz[3] = Gxyz[ct_AN][3] + rcutA*v[3] - Grid_Origin[3];
Vec0 = Dot_Product(Cxyz,rgtv[1])*0.5/PI;
Cxyz[1] = Gxyz[ct_AN][1] - rcutA*v[1] - Grid_Origin[1];
Cxyz[2] = Gxyz[ct_AN][2] - rcutA*v[2] - Grid_Origin[2];
Cxyz[3] = Gxyz[ct_AN][3] - rcutA*v[3] - Grid_Origin[3];
Vec1 = Dot_Product(Cxyz,rgtv[1])*0.5/PI;
if (Vec0<MinV) MinV = Vec0;
if (Vec1<MinV) MinV = Vec1;
if (MaxV<Vec0) MaxV = Vec0;
if (MaxV<Vec1) MaxV = Vec1;
/* set "13" atoms having non-zero overlap with atoms in the right lead */
if ( MaxGridNum<Vec0 || MaxGridNum<Vec1 ){
TRAN_region[ct_AN] += 10;
}
}
}
/***************************************************
TRAN_grid_bound[1] is the minimum grid point that
basis functions of atoms belonging to the right lead
can ovelap.
***************************************************/
Vec0 = fabs(Dot_Product(Right_tv[1],rgtv[1])*0.5/PI);
TRAN_grid_bound[1]= (int)(MinV + Vec0);
/*
if (myid==Host_ID){
printf("Right MinV=%15.12f MaxV=%15.12f\n",MinV,MaxV);
printf("grid_bound (right) =%d\n",TRAN_grid_bound[1]);
}
*/
if (myid==Host_ID){
printf("\n*******************************************************\n"); fflush(stdout);
printf("The extended cell consists of Left0-Center-Right0.\n"); fflush(stdout);
printf("The cells of left and right reads are connected as.\n"); fflush(stdout);
printf("...|Left2|Left1|Left0-Center-Right0|Right1|Right2...\n\n"); fflush(stdout);
printf("Each atom in the extended cell is assigned as follows:\n"); fflush(stdout);
printf("where '12' and '2' mean that they are in 'Left0', and\n"); fflush(stdout);
printf("'12' has overlap with atoms in the Left1,\n"); fflush(stdout);
printf("and '13' and '3' mean that they are in 'Right0', and\n"); fflush(stdout);
printf("'13' has overlap with atoms in the 'Right1', and also\n"); fflush(stdout);
printf("'1' means atom in the 'Center'.\n"); fflush(stdout);
printf("********************************************************\n\n"); fflush(stdout);
for (ct_AN=1; ct_AN<=atomnum; ct_AN++){
if (ct_AN<10)
printf("Atom%d =%3d ",ct_AN,TRAN_region[ct_AN]);
else if (ct_AN<100)
printf("Atom%d =%3d ",ct_AN,TRAN_region[ct_AN]);
else if (ct_AN<1000)
printf("Atom%d=%3d ",ct_AN,TRAN_region[ct_AN]);
if (ct_AN%7==0) printf("\n");
}
printf("\n\n");
}
}
void Cross_Product(double a[4], double b[4], double c[4])
{
c[1] = a[2]*b[3] - a[3]*b[2];
c[2] = a[3]*b[1] - a[1]*b[3];
c[3] = a[1]*b[2] - a[2]*b[1];
}
double Dot_Product(double a[4], double b[4])
{
double sum;
sum = a[1]*b[1] + a[2]*b[2] + a[3]*b[3];
return sum;
}
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