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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9258 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
pscrozi 2013-01-10 18:38:38 +00:00
parent 20150c50a8
commit e66eccef5f
1 changed files with 16 additions and 16 deletions
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32
src/KSPACE/msm.cpp
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@ -1309,10 +1309,10 @@ void MSM::direct(int n)
for (iz = kmin; iz <= kmax; iz++) { for (iz = kmin; iz <= kmax; iz++) {
kk = icz+iz; kk = icz+iz;
zk = (iz + nzhi_direct)*nz; zk = (iz + nzhi_direct)*ny;
for (iy = jmin; iy <= jmax; iy++) { for (iy = jmin; iy <= jmax; iy++) {
jj = icy+iy; jj = icy+iy;
zyk = (zk + iy + nyhi_direct)*ny; zyk = (zk + iy + nyhi_direct)*nx;
for (ix = imin; ix <= imax; ix++) { for (ix = imin; ix <= imax; ix++) {
qtmp = qgridn[kk][jj][icx+ix]; qtmp = qgridn[kk][jj][icx+ix];
k = zyk + ix + nxhi_direct; k = zyk + ix + nxhi_direct;
@ -1419,10 +1419,10 @@ void MSM::direct_peratom(int n)
for (iz = kmin; iz <= kmax; iz++) { for (iz = kmin; iz <= kmax; iz++) {
kk = icz+iz; kk = icz+iz;
zk = (iz + nzhi_direct)*nz; zk = (iz + nzhi_direct)*ny;
for (iy = jmin; iy <= jmax; iy++) { for (iy = jmin; iy <= jmax; iy++) {
jj = icy+iy; jj = icy+iy;
zyk = (zk + iy + nyhi_direct)*ny; zyk = (zk + iy + nyhi_direct)*nx;
for (ix = imin; ix <= imax; ix++) { for (ix = imin; ix <= imax; ix++) {
qtmp = qgridn[kk][jj][icx+ix]; qtmp = qgridn[kk][jj][icx+ix];
k = zyk + ix + nxhi_direct; k = zyk + ix + nxhi_direct;
@ -1490,10 +1490,10 @@ void MSM::direct_top(int n)
for (iz = kmin; iz <= kmax; iz++) { for (iz = kmin; iz <= kmax; iz++) {
kk = icz+iz; kk = icz+iz;
zk = (iz + nz_top)*nz; zk = (iz + nz_top)*ny;
for (iy = jmin; iy <= jmax; iy++) { for (iy = jmin; iy <= jmax; iy++) {
jj = icy+iy; jj = icy+iy;
zyk = (zk + iy + ny_top)*ny; zyk = (zk + iy + ny_top)*nx;
for (ix = imin; ix <= imax; ix++) { for (ix = imin; ix <= imax; ix++) {
qtmp = qgridn[kk][jj][icx+ix]; qtmp = qgridn[kk][jj][icx+ix];
k = zyk + ix + nx_top; k = zyk + ix + nx_top;
@ -1587,10 +1587,10 @@ void MSM::direct_peratom_top(int n)
for (iz = kmin; iz <= kmax; iz++) { for (iz = kmin; iz <= kmax; iz++) {
kk = icz+iz; kk = icz+iz;
zk = (iz + nz_top)*nz; zk = (iz + nz_top)*ny;
for (iy = jmin; iy <= jmax; iy++) { for (iy = jmin; iy <= jmax; iy++) {
jj = icy+iy; jj = icy+iy;
zyk = (zk + iy + ny_top)*ny; zyk = (zk + iy + ny_top)*nx;
for (ix = imin; ix <= imax; ix++) { for (ix = imin; ix <= imax; ix++) {
qtmp = qgridn[kk][jj][icx+ix]; qtmp = qgridn[kk][jj][icx+ix];
k = zyk + ix + nx_top; k = zyk + ix + nx_top;
@ -2364,10 +2364,10 @@ void MSM::get_g_direct()
for (iz = nzlo_direct; iz <= nzhi_direct; iz++) { for (iz = nzlo_direct; iz <= nzhi_direct; iz++) {
zdiff = iz/delzinv[n]; zdiff = iz/delzinv[n];
zk = (iz + nzhi_direct)*nz; zk = (iz + nzhi_direct)*ny;
for (iy = nylo_direct; iy <= nyhi_direct; iy++) { for (iy = nylo_direct; iy <= nyhi_direct; iy++) {
ydiff = iy/delyinv[n]; ydiff = iy/delyinv[n];
zyk = (zk + iy + nyhi_direct)*ny; zyk = (zk + iy + nyhi_direct)*nx;
for (ix = nxlo_direct; ix <= nxhi_direct; ix++) { for (ix = nxlo_direct; ix <= nxhi_direct; ix++) {
xdiff = ix/delxinv[n]; xdiff = ix/delxinv[n];
rsq = xdiff*xdiff + ydiff*ydiff + zdiff*zdiff; rsq = xdiff*xdiff + ydiff*ydiff + zdiff*zdiff;
@ -2417,10 +2417,10 @@ void MSM::get_virial_direct()
for (iz = nzlo_direct; iz <= nzhi_direct; iz++) { for (iz = nzlo_direct; iz <= nzhi_direct; iz++) {
zdiff = iz/delzinv[n]; zdiff = iz/delzinv[n];
zk = (iz + nzhi_direct)*nz; zk = (iz + nzhi_direct)*ny;
for (iy = nylo_direct; iy <= nyhi_direct; iy++) { for (iy = nylo_direct; iy <= nyhi_direct; iy++) {
ydiff = iy/delyinv[n]; ydiff = iy/delyinv[n];
zyk = (zk + iy + nyhi_direct)*ny; zyk = (zk + iy + nyhi_direct)*nx;
for (ix = nxlo_direct; ix <= nxhi_direct; ix++) { for (ix = nxlo_direct; ix <= nxhi_direct; ix++) {
xdiff = ix/delxinv[n]; xdiff = ix/delxinv[n];
rsq = xdiff*xdiff + ydiff*ydiff + zdiff*zdiff; rsq = xdiff*xdiff + ydiff*ydiff + zdiff*zdiff;
@ -2480,10 +2480,10 @@ void MSM::get_g_direct_top(int n)
for (iz = -nz_top; iz <= nz_top; iz++) { for (iz = -nz_top; iz <= nz_top; iz++) {
zdiff = iz/delzinv[n]; zdiff = iz/delzinv[n];
zk = (iz + nz_top)*nz; zk = (iz + nz_top)*ny;
for (iy = -ny_top; iy <= ny_top; iy++) { for (iy = -ny_top; iy <= ny_top; iy++) {
ydiff = iy/delyinv[n]; ydiff = iy/delyinv[n];
zyk = (zk + iy + ny_top)*ny; zyk = (zk + iy + ny_top)*nx;
for (ix = -nx_top; ix <= nx_top; ix++) { for (ix = -nx_top; ix <= nx_top; ix++) {
xdiff = ix/delxinv[n]; xdiff = ix/delxinv[n];
rsq = xdiff*xdiff + ydiff*ydiff + zdiff*zdiff; rsq = xdiff*xdiff + ydiff*ydiff + zdiff*zdiff;
@ -2535,10 +2535,10 @@ void MSM::get_virial_direct_top(int n)
for (iz = -nz_top; iz <= nz_top; iz++) { for (iz = -nz_top; iz <= nz_top; iz++) {
zdiff = iz/delzinv[n]; zdiff = iz/delzinv[n];
zk = (iz + nz_top)*nz; zk = (iz + nz_top)*ny;
for (iy = -ny_top; iy <= ny_top; iy++) { for (iy = -ny_top; iy <= ny_top; iy++) {
ydiff = iy/delyinv[n]; ydiff = iy/delyinv[n];
zyk = (zk + iy + ny_top)*ny; zyk = (zk + iy + ny_top)*nx;
for (ix = -nx_top; ix <= nx_top; ix++) { for (ix = -nx_top; ix <= nx_top; ix++) {
xdiff = ix/delxinv[n]; xdiff = ix/delxinv[n];
rsq = xdiff*xdiff + ydiff*ydiff + zdiff*zdiff; rsq = xdiff*xdiff + ydiff*ydiff + zdiff*zdiff;