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apply the same clamping of "p" to eam/opt that is used in eam

This commit is contained in:
Axel Kohlmeyer 2020-06-25 16:44:08 -04:00
parent d9f07cef25
commit b665ca3bd9
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GPG Key ID: D9B44E93BF0C375A
1 changed files with 9 additions and 6 deletions
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15
src/OPT/pair_eam_opt.cpp
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@ -27,6 +27,7 @@
#include "force.h"
#include "neigh_list.h"
#include "memory.h"
#include "update.h"
using namespace LAMMPS_NS;
@ -176,8 +177,6 @@ void PairEAMOpt::eval()
// rho = density at each atom
// loop over neighbors of my atoms
// loop over neighbors of my atoms
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
double xtmp = xx[i].x;
@ -234,10 +233,11 @@ void PairEAMOpt::eval()
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
double p = rho[i]*rdrho;
int m = MIN((int)p,nrho-2);
p -= (double)m;
++m;
double p = rho[i]*rdrho + 1.0;
int m = static_cast<int> (p);
m = MAX(1,MIN(m,nrho-1));
p -= m;
p = MIN(p,1.0);
coeff = frho_spline[type2frho[type[i]]][m];
fp[i] = (coeff[0]*p + coeff[1])*p + coeff[2];
if (EFLAG) {
@ -252,6 +252,7 @@ void PairEAMOpt::eval()
// communicate derivative of embedding function
comm->forward_comm_pair(this);
embedstep = update->ntimestep;
// compute forces on each atom
// loop over neighbors of my atoms
@ -290,7 +291,9 @@ void PairEAMOpt::eval()
double p = r*tmp_rdr;
if ( (int)p <= nr2 ) {
int m = (int) p + 1;
m = MIN(m,nr-1);
p -= (double)((int) p);
p = MIN(p,1.0);
fast_gamma_t& a = tabssi[jtype*nr+m];
rhoip = (a.rhor6i*p + a.rhor5i)*p + a.rhor4i;