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import changes to various fixes by aidan to include virial contributions

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This commit is contained in:
Axel Kohlmeyer
2017-09-11 22:24:06 -04:00
parent b3547a9eca
commit e196a2b9e5
23 changed files with 193 additions and 57 deletions
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16
src/MISC/fix_efield.cpp
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@ -55,6 +55,7 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
extscalar = 1;
respa_level_support = 1;
ilevel_respa = 0;
virial_flag = 1;
qe2f = force->qe2f;
xstr = ystr = zstr = NULL;
@ -257,6 +258,11 @@ void FixEfield::post_force(int vflag)
imageint *image = atom->image;
int nlocal = atom->nlocal;
// energy and virial setup
if (vflag) v_setup(vflag);
else evflag = 0;
// reallocate efield array if necessary
if (varflag == ATOM && atom->nmax > maxatom) {
@ -281,6 +287,7 @@ void FixEfield::post_force(int vflag)
double **x = atom->x;
double fx,fy,fz;
double v[6];
// constant efield
@ -306,6 +313,15 @@ void FixEfield::post_force(int vflag)
fsum[1] += fx;
fsum[2] += fy;
fsum[3] += fz;
if (evflag) {
v[0] = fx*unwrap[0];
v[1] = fy*unwrap[1];
v[2] = fz*unwrap[2];
v[3] = fx*unwrap[1];
v[4] = fx*unwrap[2];
v[5] = fy*unwrap[2];
v_tally(i, v);
}
}
}