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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7310 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-12-08 17:56:37 +00:00
parent 9692aa6aaf
commit 16a2afc642
15 changed files with 111 additions and 37 deletions
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7
src/KSPACE/pppm.cpp
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@ -22,6 +22,7 @@
#include "stdlib.h"
#include "math.h"
#include "pppm.h"
#include "math_const.h"
#include "atom.h"
#include "comm.h"
#include "neighbor.h"
@ -35,8 +36,6 @@
#include "memory.h"
#include "error.h"
#include "math_const.h"
using namespace LAMMPS_NS;
using namespace MathConst;
@ -1050,7 +1049,8 @@ double PPPM::rms(double h, double prd, bigint natoms,
compute difference in real-space and kspace RMS precision
------------------------------------------------------------------------- */
double PPPM::diffpr(double h_x, double h_y, double h_z, double q2, double **acons)
double PPPM::diffpr(double h_x, double h_y, double h_z, double q2,
double **acons)
{
double lprx,lpry,lprz,kspace_prec,real_prec;
double xprd = domain->xprd;
@ -1738,6 +1738,7 @@ void PPPM::fieldforce()
}
// convert E-field to force
const double qfactor = force->qqrd2e * scale * q[i];
f[i][0] += qfactor*ekx;
f[i][1] += qfactor*eky;