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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4471 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-08-09 14:42:03 +00:00
parent d209a18c37
commit 363f9f5f5d
2 changed files with 55 additions and 0 deletions
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53
src/pair.cpp
View File

@ -522,6 +522,59 @@ void Pair::ev_tally_xyz(int i, int j, int nlocal, int newton_pair,
}
}
/* ----------------------------------------------------------------------
tally eng_vdwl and virial into global and per-atom accumulators
for virial, have delx,dely,delz and fx,fy,fz
called when using full neighbor lists
------------------------------------------------------------------------- */
void Pair::ev_tally_xyz_full(int i, double evdwl, double ecoul,
double fx, double fy, double fz,
double delx, double dely, double delz)
{
double evdwlhalf,ecoulhalf,epairhalf,v[6];
if (eflag_either) {
if (eflag_global) {
evdwlhalf = 0.5*evdwl;
ecoulhalf = 0.5*ecoul;
eng_vdwl += evdwlhalf;
eng_coul += ecoulhalf;
}
if (eflag_atom) {
epairhalf = 0.5 * (evdwl + ecoul);
eatom[i] += epairhalf;
}
}
if (vflag_either) {
v[0] = delx*fx;
v[1] = dely*fy;
v[2] = delz*fz;
v[3] = delx*fy;
v[4] = delx*fz;
v[5] = dely*fz;
}
if (vflag_global) {
virial[0] += 0.5*v[0];
virial[1] += 0.5*v[1];
virial[2] += 0.5*v[2];
virial[3] += 0.5*v[3];
virial[4] += 0.5*v[4];
virial[5] += 0.5*v[5];
}
if (vflag_atom) {
vatom[i][0] += 0.5*v[0];
vatom[i][1] += 0.5*v[1];
vatom[i][2] += 0.5*v[2];
vatom[i][3] += 0.5*v[3];
vatom[i][4] += 0.5*v[4];
vatom[i][5] += 0.5*v[5];
}
}
/* ----------------------------------------------------------------------
tally eng_vdwl and virial into global and per-atom accumulators
called by SW potential, newton_pair is always on

2
src/pair.h
View File

@ -126,6 +126,8 @@ class Pair : protected Pointers {
void ev_tally_full(int, double, double, double, double, double, double);
void ev_tally_xyz(int, int, int, int, double, double,
double, double, double, double, double, double);
void ev_tally_xyz_full(int, double, double,
double, double, double, double, double, double);
void ev_tally3(int, int, int, double, double,
double *, double *, double *, double *);
void ev_tally4(int, int, int, int, double,