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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8208 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-06-01 19:38:10 +00:00
parent 611e614170
commit 4990f2e53d
39 changed files with 186 additions and 185 deletions
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17
src/KSPACE/pppm.cpp
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@ -157,7 +157,7 @@ void PPPM::init()
if (force->pair == NULL)
error->all(FLERR,"KSpace style is incompatible with Pair style");
int itmp;
int itmp=0;
double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
if (p_cutoff == NULL)
error->all(FLERR,"KSpace style is incompatible with Pair style");
@ -648,24 +648,25 @@ void PPPM::setup()
numerator = form*12.5663706/sqk;
denominator = gf_denom(snx2,sny2,snz2);
sum1 = 0.0;
const double dorder = static_cast<double>(order);
for (nx = -nbx; nx <= nbx; nx++) {
qx = unitkx*(kper+nx_pppm*nx);
sx = exp(-0.25*pow(qx/g_ewald,2.0));
wx = 1.0;
argx = 0.5*qx*xprd/nx_pppm;
if (argx != 0.0) wx = pow(sin(argx)/argx,order);
if (argx != 0.0) wx = pow(sin(argx)/argx,dorder);
for (ny = -nby; ny <= nby; ny++) {
qy = unitky*(lper+ny_pppm*ny);
sy = exp(-0.25*pow(qy/g_ewald,2.0));
wy = 1.0;
argy = 0.5*qy*yprd/ny_pppm;
if (argy != 0.0) wy = pow(sin(argy)/argy,order);
if (argy != 0.0) wy = pow(sin(argy)/argy,dorder);
for (nz = -nbz; nz <= nbz; nz++) {
qz = unitkz*(mper+nz_pppm*nz);
sz = exp(-0.25*pow(qz/g_ewald,2.0));
wz = 1.0;
argz = 0.5*qz*zprd_slab/nz_pppm;
if (argz != 0.0) wz = pow(sin(argz)/argz,order);
if (argz != 0.0) wz = pow(sin(argz)/argz,dorder);
dot1 = unitkx*kper*qx + unitky*lper*qy + unitkz*mper*qz;
dot2 = qx*qx+qy*qy+qz*qz;
@ -1051,9 +1052,9 @@ void PPPM::set_grid()
// adjust g_ewald for new grid size
h_x = xprd/nx_pppm;
h_y = yprd/ny_pppm;
h_z = zprd_slab/nz_pppm;
h_x = xprd/static_cast<double>(nx_pppm);
h_y = yprd/static_cast<double>(ny_pppm);
h_z = zprd_slab/static_cast<double>(nz_pppm);
if (!gewaldflag) {
double gew1,gew2,dgew,f,fmid,hmin,rtb;
@ -1157,7 +1158,7 @@ double PPPM::rms(double h, double prd, bigint natoms,
double sum = 0.0;
for (int m = 0; m < order; m++)
sum += acons[order][m] * pow(h*g_ewald,2.0*m);
double value = q2 * pow(h*g_ewald,order) *
double value = q2 * pow(h*g_ewald,(double)order) *
sqrt(g_ewald*prd*sqrt(2.0*MY_PI)*sum/natoms) / (prd*prd);
return value;
}