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#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <math.h>
#include "tran_variables.h"
/* output: none
return value: 1 = OK
0 = NG
purpose:
to confirm that ...|L1|L|C|R|R1|... has no overlapping PAO over the nearest neighboring region.
*/
int TRAN_Check_Region(
int atomnum,
int *WhatSpecies,
double *Spe_Atom_Cut1,
double **Gxyz
)
{
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;
int iregion;
double A[4], B[4], diff[4];
double len;
int i;
char *regionstr[2]={"region L","region R"};
int error;
error=0;
/* center <-> L1 or R1 */
for (ct_AN=1; ct_AN<=atomnum; ct_AN++) {
if ( TRAN_region[ct_AN]%10 ==1 ) { /* center */
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++) {
if ( TRAN_region[ct_BN]%10 == 2 || TRAN_region[ct_BN]%10 == 3 ) { /* left or right */
if ( TRAN_region[ct_BN]%10 == 2 ) {ix=-1; iregion=0;}/* left */
if ( TRAN_region[ct_BN]%10 == 3 ) {ix=+1; iregion=1;}/* right */
wanB = WhatSpecies[ct_BN];
rcutB = Spe_Atom_Cut1[wanB];
rcutAB = rcutA + rcutB;
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_e[iregion][1][i]*ix
+ tv_e[iregion][2][i]*iy
+ tv_e[iregion][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(region C) and atomB=%d(%s) is too short for the transport calculation.\n",
ct_AN, ct_BN,regionstr[iregion]);
printf("distance=%lf rcutA=%lf rcutB=%lf\n",len,rcutA,rcutB);
error=1;
goto LRcheck;
}
} /* ix */
} /* iy */
} /* left or right */
} /* ct_BN */
} /* center */
} /* ct_AN */
LRcheck:
/* L <-> R */
for (ct_AN=1;ct_AN<=atomnum;ct_AN++) {
if ( TRAN_region[ct_AN]%10 ==2 ) { /* left */
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++) {
if ( TRAN_region[ct_AN]%10 ==3 ) { /* right */
wanB = WhatSpecies[ct_BN];
rcutB = Spe_Atom_Cut1[wanB];
rcutAB = rcutA+rcutB;
ix =0;
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_e[iregion][1][i]*ix
+ tv_e[iregion][2][i]*iy
+ tv_e[iregion][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(region L) and atomB=%d(region R) is too short for the transport calculation.\n",ct_AN, ct_BN);
printf("distance=%lf rcutA=%lf rcutB=%lf\n",len,rcutA,rcutB);
error=1;
goto lastproc;
}
}/* iz */
} /* iy */
} /* right */
} /* ct_BN */
} /* left */
} /* ct_AN */
lastproc:
if (error) { return 0; }
else { return 1; }
}
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