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/**********************************************************************
TRAN_Check_Region_Lead.c:
TRAN_Check_Region_Lead.c is a subroutine to check whether the lead
is set up properly or not.
output: none
return value: 1 = OK
0 = NG
purpose:
to confirm that ...|L0|L1|L2|L3|... has overlapping PAO only between L1 and L2.
Log of TRAN_Check_Region_Lead.o
11/Dec/2005 Released by H.Kino
***********************************************************************/
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include <string.h>
#include "tran_variables.h"
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;
double len,dx,dy,dz;
int i;
/* this routine only in the case of TRAN_output_hks!=0 */
if ( TRAN_output_hks==0 && TRAN_output_TranMain==0 ) {
return 1;
}
for (ct_AN=1; ct_AN<=atomnum; ct_AN++) {
wanA = WhatSpecies[ct_AN];
rcutA = Spe_Atom_Cut1[wanA];
for (ct_BN=1; ct_BN<=atomnum; ct_BN++) {
wanB = WhatSpecies[ct_BN];
rcutB = Spe_Atom_Cut1[wanB];
rcutAB = rcutA + rcutB;
dx = Gxyz[ct_AN][1] - (Gxyz[ct_BN][1] + 2.0*tv[1][1]);
dy = Gxyz[ct_AN][2] - (Gxyz[ct_BN][2] + 2.0*tv[1][2]);
dz = Gxyz[ct_AN][3] - (Gxyz[ct_BN][3] + 2.0*tv[1][3]);
len = sqrt( dx*dx + dy*dy + dz*dz );
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;
}
} /* ct_BN */
} /* ct_AN */
return 1;
}
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