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/**********************************************************************
Pot_NeutralAtom.c:
Pot_NeutralAtom.c is a subroutine to calculate the neutral atom
potential at (Gx,Gy,Gz).
Log of Pot_NeutralAtom.c:
22/Nov/2001 Released by T.Ozaki
***********************************************************************/
#include <stdio.h>
#include <math.h>
#include "openmx_common.h"
double Pot_NeutralAtom(int ct_AN, double Gx, double Gy, double Gz)
{
int h_AN,Gh_AN,wan,Rn;
double sum,x,y,z,dx,dy,dz,r;
sum = 0.0;
for (h_AN=0; h_AN<=FNAN[ct_AN]; h_AN++){
Gh_AN = natn[ct_AN][h_AN];
Rn = ncn[ct_AN][h_AN];
wan = WhatSpecies[Gh_AN];
x = Gxyz[Gh_AN][1] + atv[Rn][1];
y = Gxyz[Gh_AN][2] + atv[Rn][2];
z = Gxyz[Gh_AN][3] + atv[Rn][3];
dx = Gx - x;
dy = Gy - y;
dz = Gz - z;
r = sqrt(dx*dx + dy*dy + dz*dz);
sum = sum + VNAF(wan,r);
}
return sum;
}
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