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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5457 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-01-04 19:12:58 +00:00
parent f3300e9536
commit d5aa03447b
27 changed files with 580 additions and 487 deletions
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7
src/KSPACE/pppm.cpp
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@ -21,6 +21,7 @@
#include "stdlib.h"
#include "math.h"
#include "pppm.h"
#include "lmptype.h"
#include "atom.h"
#include "comm.h"
#include "neighbor.h"
@ -854,7 +855,7 @@ void PPPM::set_grid()
acons[7][6] = 4887769399.0 / 37838389248.0;
double q2 = qsqsum / force->dielectric;
double natoms = atom->natoms;
bigint natoms = atom->natoms;
// use xprd,yprd,zprd even if triclinic so grid size is the same
// adjust z dimension for 2d slab PPPM
@ -1006,7 +1007,7 @@ int PPPM::factorable(int n)
compute RMS precision for a dimension
------------------------------------------------------------------------- */
double PPPM::rms(double h, double prd, double natoms,
double PPPM::rms(double h, double prd, bigint natoms,
double q2, double **acons)
{
double sum = 0.0;
@ -1027,7 +1028,7 @@ double PPPM::diffpr(double hx, double hy, double hz, double q2, double **acons)
double xprd = domain->xprd;
double yprd = domain->yprd;
double zprd = domain->zprd;
double natoms = atom->natoms;
bigint natoms = atom->natoms;
lprx = rms(hx,xprd,natoms,q2,acons);
lpry = rms(hy,yprd,natoms,q2,acons);