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move chi field calculation to fix qeq/reaxff

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This commit is contained in:
Axel Kohlmeyer
2021-10-11 14:35:23 -04:00
parent 70cbb72e42
commit 6d2b32f0b2
8 changed files with 73 additions and 136 deletions
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92
src/fix_efield.cpp
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@ -19,30 +19,29 @@
#include "fix_efield.h"
#include <cstring>
#include "atom.h"
#include "update.h"
#include "domain.h"
#include "comm.h"
#include "modify.h"
#include "force.h"
#include "respa.h"
#include "input.h"
#include "variable.h"
#include "region.h"
#include "memory.h"
#include "domain.h"
#include "error.h"
#include "force.h"
#include "input.h"
#include "memory.h"
#include "modify.h"
#include "region.h"
#include "respa.h"
#include "update.h"
#include "variable.h"
#include <cstring>
using namespace LAMMPS_NS;
using namespace FixConst;
enum{NONE,CONSTANT,EQUAL,ATOM};
/* ---------------------------------------------------------------------- */
FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr),
estr(nullptr), idregion(nullptr), efield(nullptr), energy(nullptr)
estr(nullptr), idregion(nullptr), efield(nullptr)
{
if (narg < 6) error->all(FLERR,"Illegal fix efield command");
@ -125,7 +124,6 @@ FixEfield::~FixEfield()
delete [] estr;
delete [] idregion;
memory->destroy(efield);
memory->destroy(energy);
}
/* ---------------------------------------------------------------------- */
@ -453,69 +451,3 @@ double FixEfield::compute_vector(int n)
return fsum_all[n+1];
}
/* ----------------------------------------------------------------------
get E
------------------------------------------------------------------------- */
double* FixEfield::get_energy()
{
double **x = atom->x;
int *mask = atom->mask;
imageint *image = atom->image;
int nlocal = atom->nlocal;
// reallocate energy array if necessary
if (atom->nmax > maxatom_energy) {
maxatom_energy = atom->nmax;
memory->destroy(energy);
memory->create(energy,maxatom_energy,"efield:energy");
}
memset(&energy[0],0.0,maxatom_energy*sizeof(double));
// update region if necessary
Region *region = NULL;
if (iregion >= 0) {
region = domain->regions[iregion];
region->prematch();
}
int warn_flag_local = 0;
// constant efield
if (varflag == CONSTANT) {
double unwrap[3];
// charge interactions
// force = qE, potential energy = F dot x in unwrapped coords
if (qflag) {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue;
const double fx = ex;
const double fy = ey;
const double fz = ez;
domain->unmap(x[i],image[i],unwrap);
energy[i] -= fx*unwrap[0] + fy*unwrap[1] + fz*unwrap[2];
if (fabs(fx*(x[i][0]-unwrap[0])) + fabs(fy*(x[i][1]-unwrap[1])) +
fabs(fz*(x[i][2]-unwrap[2])) > 0.0)
warn_flag_local = 1;
}
}
}
} else {
error->all(FLERR,"Cannot yet use fix qeq/reaxff with variable efield");
}
int warn_flag;
MPI_Allreduce(&warn_flag_local,&warn_flag,1,MPI_INT,MPI_SUM,world);
if (warn_flag && comm->me == 0)
error->warning(FLERR,"Using non-zero image flags in field direction with fix qeq/reaxff");
return energy;
}