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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7845 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-02-28 00:15:19 +00:00
parent 30d748812c
commit 741a272390
1 changed files with 3 additions and 3 deletions
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6
src/KSPACE/pppm.cpp
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@ -638,19 +638,19 @@ void PPPM::setup()
sum1 = 0.0; sum1 = 0.0;
for (nx = -nbx; nx <= nbx; nx++) { for (nx = -nbx; nx <= nbx; nx++) {
qx = unitkx*(kper+nx_pppm*nx); qx = unitkx*(kper+nx_pppm*nx);
sx = exp(-.25*pow(qx/g_ewald,2.0)); sx = exp(-0.25*pow(qx/g_ewald,2.0));
wx = 1.0; wx = 1.0;
argx = 0.5*qx*xprd/nx_pppm; 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,order);
for (ny = -nby; ny <= nby; ny++) { for (ny = -nby; ny <= nby; ny++) {
qy = unitky*(lper+ny_pppm*ny); qy = unitky*(lper+ny_pppm*ny);
sy = exp(-.25*pow(qy/g_ewald,2.0)); sy = exp(-0.25*pow(qy/g_ewald,2.0));
wy = 1.0; wy = 1.0;
argy = 0.5*qy*yprd/ny_pppm; 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,order);
for (nz = -nbz; nz <= nbz; nz++) { for (nz = -nbz; nz <= nbz; nz++) {
qz = unitkz*(mper+nz_pppm*nz); qz = unitkz*(mper+nz_pppm*nz);
sz = exp(-.25*pow(qz/g_ewald,2.0)); sz = exp(-0.25*pow(qz/g_ewald,2.0));
wz = 1.0; wz = 1.0;
argz = 0.5*qz*zprd_slab/nz_pppm; 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,order);