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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2015-10-30 20:04:06 +00:00
parent 0aa77408f8
commit 354e20f431
1219 changed files with 10111 additions and 10111 deletions
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14
src/KSPACE/pppm_tip4p.cpp
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@ -15,7 +15,7 @@
Contributing authors: Amalie Frischknecht and Ahmed Ismail (SNL)
------------------------------------------------------------------------- */
#include "math.h"
#include <math.h>
#include "pppm_tip4p.h"
#include "atom.h"
#include "domain.h"
@ -296,7 +296,7 @@ void PPPMTIP4P::fieldforce_ad()
for (i = 0; i < nlocal; i++) {
if (type[i] == typeO) {
find_M(i,iH1,iH2,xM);
find_M(i,iH1,iH2,xM);
xi = xM;
} else xi = x[i];
@ -306,7 +306,7 @@ void PPPMTIP4P::fieldforce_ad()
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);
@ -327,7 +327,7 @@ void PPPMTIP4P::fieldforce_ad()
ekx *= hx_inv;
eky *= hy_inv;
ekz *= hz_inv;
// convert E-field to force and substract self forces
const double qfactor = qqrd2e * scale;
@ -375,7 +375,7 @@ void PPPMTIP4P::fieldforce_ad()
/* ----------------------------------------------------------------------
interpolate from grid to get electric field & force on my particles
interpolate from grid to get electric field & force on my particles
------------------------------------------------------------------------- */
void PPPMTIP4P::fieldforce_peratom()
@ -401,7 +401,7 @@ void PPPMTIP4P::fieldforce_peratom()
for (i = 0; i < nlocal; i++) {
if (type[i] == typeO) {
find_M(i,iH1,iH2,xM);
find_M(i,iH1,iH2,xM);
xi = xM;
} else xi = x[i];
@ -424,7 +424,7 @@ void PPPMTIP4P::fieldforce_peratom()
for (l = nlower; l <= nupper; l++) {
mx = l+nx;
x0 = y0*rho1d[0][l];
if (eflag_atom) u_pa += x0*u_brick[mz][my][mx];
if (eflag_atom) u_pa += x0*u_brick[mz][my][mx];
if (vflag_atom) {
v0 += x0*v0_brick[mz][my][mx];
v1 += x0*v1_brick[mz][my][mx];