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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9449 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-02-12 15:38:24 +00:00
parent 0fa04785e3
commit aae97983b8
12 changed files with 1776 additions and 1156 deletions
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34
src/KSPACE/pppm_tip4p.cpp
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@ -226,7 +226,7 @@ void PPPMTIP4P::fieldforce_ik()
if (type[i] != typeO) {
f[i][0] += qfactor*ekx;
f[i][1] += qfactor*eky;
f[i][2] += qfactor*ekz;
if (slabflag != 2) f[i][2] += qfactor*ekz;
} else {
fx = qfactor * ekx;
@ -236,15 +236,15 @@ void PPPMTIP4P::fieldforce_ik()
f[i][0] += fx*(1 - alpha);
f[i][1] += fy*(1 - alpha);
f[i][2] += fz*(1 - alpha);
if (slabflag != 2) f[i][2] += fz*(1 - alpha);
f[iH1][0] += 0.5*alpha*fx;
f[iH1][1] += 0.5*alpha*fy;
f[iH1][2] += 0.5*alpha*fz;
if (slabflag != 2) f[iH1][2] += 0.5*alpha*fz;
f[iH2][0] += 0.5*alpha*fx;
f[iH2][1] += 0.5*alpha*fy;
f[iH2][2] += 0.5*alpha*fz;
if (slabflag != 2) f[iH2][2] += 0.5*alpha*fz;
}
}
}
@ -256,7 +256,7 @@ void PPPMTIP4P::fieldforce_ik()
void PPPMTIP4P::fieldforce_ad()
{
int i,l,m,n,nx,ny,nz,mx,my,mz;
FFT_SCALAR dx,dy,dz,x0,y0,z0,dx0,dy0,dz0;
FFT_SCALAR dx,dy,dz;
FFT_SCALAR ekx,eky,ekz;
double *xi;
int iH1,iH2;
@ -272,13 +272,10 @@ void PPPMTIP4P::fieldforce_ad()
double xprd = prd[0];
double yprd = prd[1];
double zprd = prd[2];
double zprd_slab = zprd*slab_volfactor;
double hx_inv = nx_pppm/xprd;
double hy_inv = ny_pppm/yprd;
double hz_inv = nz_pppm/zprd;
// loop over my charges, interpolate electric field from nearby grid points
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
@ -302,9 +299,9 @@ void PPPMTIP4P::fieldforce_ad()
nx = part2grid[i][0];
ny = part2grid[i][1];
nz = part2grid[i][2];
dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
dx = nx+shiftone - (xi[0]-boxlo[0])*delxinv;
dy = ny+shiftone - (xi[1]-boxlo[1])*delyinv;
dz = nz+shiftone - (xi[2]-boxlo[2])*delzinv;
compute_rho1d(dx,dy,dz);
compute_drho1d(dx,dy,dz);
@ -335,38 +332,38 @@ void PPPMTIP4P::fieldforce_ad()
s3 = x[i][2]*hz_inv;
sf = sf_coeff[0]*sin(2*MY_PI*s1);
sf += sf_coeff[1]*sin(4*MY_PI*s1);
sf *= 2*q[i]*q[i];
sf *= 2.0*q[i]*q[i];
fx = qfactor*(ekx*q[i] - sf);
sf = sf_coeff[2]*sin(2*MY_PI*s2);
sf += sf_coeff[3]*sin(4*MY_PI*s2);
sf *= 2*q[i]*q[i];
sf *= 2.0*q[i]*q[i];
fy = qfactor*(eky*q[i] - sf);
sf = sf_coeff[4]*sin(2*MY_PI*s3);
sf += sf_coeff[5]*sin(4*MY_PI*s3);
sf *= 2*q[i]*q[i];
sf *= 2.0*q[i]*q[i];
fz = qfactor*(ekz*q[i] - sf);
if (type[i] != typeO) {
f[i][0] += fx;
f[i][1] += fy;
f[i][2] += fz;
if (slabflag != 2) f[i][2] += fz;
} else {
find_M(i,iH1,iH2,xM);
f[i][0] += fx*(1 - alpha);
f[i][1] += fy*(1 - alpha);
f[i][2] += fz*(1 - alpha);
if (slabflag != 2) f[i][2] += fz*(1 - alpha);
f[iH1][0] += 0.5*alpha*fx;
f[iH1][1] += 0.5*alpha*fy;
f[iH1][2] += 0.5*alpha*fz;
if (slabflag != 2) f[iH1][2] += 0.5*alpha*fz;
f[iH2][0] += 0.5*alpha*fx;
f[iH2][1] += 0.5*alpha*fy;
f[iH2][2] += 0.5*alpha*fz;
if (slabflag != 2) f[iH2][2] += 0.5*alpha*fz;
}
}
}
@ -392,7 +389,6 @@ void PPPMTIP4P::fieldforce_peratom()
// ek = 3 components of E-field on particle
double *q = atom->q;
double **x = atom->x;
double **f = atom->f;
int *type = atom->type;
int nlocal = atom->nlocal;