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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7858 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-02-28 19:52:12 +00:00
parent 00944a2b95
commit 6a544be9cf
7 changed files with 1159 additions and 813 deletions
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10
src/kspace.cpp
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@ -16,6 +16,7 @@
#include "kspace.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "memory.h"
#include "error.h"
@ -32,6 +33,11 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
slabflag = 0;
slab_volfactor = 1;
accuracy_absolute = -1.0;
two_charge_force = force->qqr2e *
(force->qelectron * force->qelectron) /
(force->angstrom * force->angstrom);
maxeatom = maxvatom = 0;
eatom = NULL;
vatom = NULL;
@ -121,6 +127,10 @@ void KSpace::modify_params(int narg, char **arg)
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
order = atoi(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"force") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
accuracy_absolute = atof(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"gewald") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
g_ewald = atof(arg[iarg+1]);