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lammps
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include embedding energy term in PairEAM::single()

This commit is contained in:
Axel Kohlmeyer 2019-11-13 01:04:39 -05:00
parent f704079fb7
commit f1e4f98364
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GPG Key ID: D9B44E93BF0C375A
2 changed files with 19 additions and 1 deletions
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19
src/MANYBODY/pair_eam.cpp
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@ -43,6 +43,7 @@ PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp)
nmax = 0;
rho = NULL;
fp = NULL;
need_embed = NULL;
map = NULL;
type2frho = NULL;
@ -77,6 +78,7 @@ PairEAM::~PairEAM()
memory->destroy(rho);
memory->destroy(fp);
memory->destroy(need_embed);
if (allocated) {
memory->destroy(setflag);
@ -151,9 +153,11 @@ void PairEAM::compute(int eflag, int vflag)
if (atom->nmax > nmax) {
memory->destroy(rho);
memory->destroy(fp);
memory->destroy(need_embed);
nmax = atom->nmax;
memory->create(rho,nmax,"pair:rho");
memory->create(fp,nmax,"pair:fp");
memory->create(need_embed,nmax,"pair:need_embed");
}
double **x = atom->x;
@ -230,6 +234,7 @@ void PairEAM::compute(int eflag, int vflag)
p = MIN(p,1.0);
coeff = frho_spline[type2frho[type[i]]][m];
fp[i] = (coeff[0]*p + coeff[1])*p + coeff[2];
need_embed[i] = 1;
if (eflag) {
phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
@ -802,6 +807,18 @@ double PairEAM::single(int i, int j, int itype, int jtype,
double r,p,rhoip,rhojp,z2,z2p,recip,phi,phip,psip;
double *coeff;
if (need_embed[i]) {
p = rho[i]*rdrho + 1.0;
m = static_cast<int> (p);
m = MAX(1,MIN(m,nrho-1));
p -= m;
p = MIN(p,1.0);
coeff = frho_spline[type2frho[itype]][m];
phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
need_embed[i] = 0;
} else phi = 0.0;
r = sqrt(rsq);
p = r*rdr + 1.0;
m = static_cast<int> (p);
@ -818,7 +835,7 @@ double PairEAM::single(int i, int j, int itype, int jtype,
z2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
recip = 1.0/r;
phi = z2*recip;
phi += z2*recip;
phip = z2p*recip - phi*recip;
psip = fp[i]*rhojp + fp[j]*rhoip + phip;
fforce = -psip*recip;

1
src/MANYBODY/pair_eam.h
View File

@ -70,6 +70,7 @@ class PairEAM : public Pair {
// per-atom arrays
double *rho,*fp;
int *need_embed;
// potentials as file data