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#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include <string.h>
#include "tran_variables.h"
/* output: none
return value: 1 = OK
0 = NG
purpose:
to confirm that ...|L0|L1|L2|L3|... has overlapping PAO only between L1 and L2.
*/
int TRAN_Check_Region_Lead(
int atomnum,
int *WhatSpecies,
double *Spe_Atom_Cut1,
double **Gxyz,
double tv[4][4]
)
{
int ct_AN;
int wanA;
double rcutA;
int ct_BN;
int wanB;
double rcutB;
double rcutAB;
int ix,iy,iz;
int nz=3,ny=3;
double A[4], B[4], diff[4];
double len;
int i;
/* this routine only in the case of TRAN_output_hks!=0 */
if ( TRAN_output_hks ==0 ) {
return 1;
}
for (ct_AN=1;ct_AN<=atomnum;ct_AN++) {
wanA = WhatSpecies[ct_AN];
rcutA = Spe_Atom_Cut1[wanA];
for (i=1;i<=3;i++) { A[i]= Gxyz[ct_AN][i]; }
for (ct_BN=1;ct_BN<=atomnum;ct_BN++) {
wanB = WhatSpecies[ct_BN];
rcutB = Spe_Atom_Cut1[wanB];
rcutAB = rcutA+rcutB;
for (ix=-2;ix<=2; ix+=4) {
for (iy=-ny;iy<=ny;iy++) {
for (iz=-nz;iz<=nz;iz++) {
for (i=1;i<=3;i++) { B[i] = Gxyz[ct_BN][i]+ tv[1][i]*ix + tv[2][i]*iy+tv[3][i]*iz; }
for (i=1;i<=3;i++) { diff[i] = A[i]-B[i]; }
len = sqrt( diff[1]*diff[1]+diff[2]*diff[2]+diff[3]*diff[3] );
if ( len <= rcutAB ) {
printf("\n\nTRAN_Check_Region_Lead()\n");
printf("\nThe length between atomA=%d and atomB=%d is too short for the transport calculation.\n",ct_AN, ct_BN);
printf("distance=%lf rcutA=%lf rcutB=%lf\n",len,rcutA,rcutB);
return 0;
}
} /* ix */
} /* iy */
} /* iz */
} /* ct_BN */
} /* ct_AN */
return 1;
}
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