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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8798 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-09-18 23:36:03 +00:00
parent 56e152e97d
commit 356d67afc8
5 changed files with 10 additions and 2 deletions
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5
src/MANYBODY/pair_eam.cpp
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@ -206,6 +206,8 @@ void PairEAM::compute(int eflag, int vflag)
// fp = derivative of embedding energy at each atom
// phi = embedding energy at each atom
// if rho > rhomax (e.g. due to close approach of two atoms),
// will exceed table, so add linear term to conserve energy
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
@ -218,6 +220,7 @@ void PairEAM::compute(int eflag, int vflag)
fp[i] = (coeff[0]*p + coeff[1])*p + coeff[2];
if (eflag) {
phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
if (eflag_global) eng_vdwl += phi;
if (eflag_atom) eatom[i] += phi;
}
@ -491,7 +494,7 @@ void PairEAM::file2array()
// active means some element is pointing at it via map
int active;
double rmax,rhomax;
double rmax;
dr = drho = rmax = rhomax = 0.0;
for (int i = 0; i < nfuncfl; i++) {

2
src/MANYBODY/pair_eam.h
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@ -41,7 +41,7 @@ class PairEAM : public Pair {
// potentials in spline form used for force computation
double dr,rdr,drho,rdrho;
double dr,rdr,drho,rdrho,rhomax;
double ***rhor_spline,***frho_spline,***z2r_spline;
PairEAM(class LAMMPS *);

1
src/MANYBODY/pair_eam_alloy.cpp
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@ -219,6 +219,7 @@ void PairEAMAlloy::file2array()
nr = setfl->nr;
drho = setfl->drho;
dr = setfl->dr;
rhomax = (nrho-1) * drho;
// ------------------------------------------------------------------
// setup frho arrays

1
src/MANYBODY/pair_eam_fs.cpp
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@ -224,6 +224,7 @@ void PairEAMFS::file2array()
nr = fs->nr;
drho = fs->drho;
dr = fs->dr;
rhomax = (nrho-1) * drho;
// ------------------------------------------------------------------
// setup frho arrays

3
src/OPT/pair_eam_opt.cpp
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@ -233,6 +233,8 @@ void PairEAMOpt::eval()
// fp = derivative of embedding energy at each atom
// phi = embedding energy at each atom
// if rho > rhomax (e.g. due to close approach of two atoms),
// will exceed table, so add linear term to conserve energy
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
@ -244,6 +246,7 @@ void PairEAMOpt::eval()
fp[i] = (coeff[0]*p + coeff[1])*p + coeff[2];
if (EFLAG) {
double phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
if (eflag_global) eng_vdwl += phi;
if (eflag_atom) eatom[i] += phi;
}