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cleaner implementation

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This commit is contained in:
tomswinburne
2021-06-29 11:31:49 +02:00
parent 1a662b78d5
commit a8be4ca4b8
1 changed files with 17 additions and 10 deletions
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27
src/SNAP/pair_snap.cpp
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@ -180,15 +180,21 @@ void PairSNAP::compute(int eflag, int vflag)
snaptr->compute_deidrj(fij); snaptr->compute_deidrj(fij);
f[i][0] += fij[0] * scale[itype][itype]; // scaling
f[i][1] += fij[1] * scale[itype][itype]; fij[0] *= scale[itype][itype];
f[i][2] += fij[2] * scale[itype][itype]; fij[1] *= scale[itype][itype];
f[j][0] -= fij[0] * scale[itype][itype]; fij[2] *= scale[itype][itype];
f[j][1] -= fij[1] * scale[itype][itype];
f[j][2] -= fij[2] * scale[itype][itype]; f[i][0] += fij[0];
f[i][1] += fij[1];
f[i][2] += fij[2];
f[j][0] -= fij[0];
f[j][1] -= fij[1];
f[j][2] -= fij[2];
// tally per-atom virial contribution // tally per-atom virial contribution
if (vflag) if (vflag)
ev_tally_xyz(i,j,nlocal,newton_pair,0.0,0.0, ev_tally_xyz(i,j,nlocal,newton_pair,0.0,0.0,
fij[0],fij[1],fij[2], fij[0],fij[1],fij[2],
@ -203,7 +209,7 @@ void PairSNAP::compute(int eflag, int vflag)
// evdwl = energy of atom I, sum over coeffs_k * Bi_k // evdwl = energy of atom I, sum over coeffs_k * Bi_k
double* coeffi = coeffelem[ielem]; double* coeffi = coeffelem[ielem];
evdwl = coeffi[0] * scale[itype][itype] ; evdwl = coeffi[0] ;
// snaptr->copy_bi2bvec(); // snaptr->copy_bi2bvec();
// E = beta.B + 0.5*B^t.alpha.B // E = beta.B + 0.5*B^t.alpha.B
@ -211,7 +217,7 @@ void PairSNAP::compute(int eflag, int vflag)
// linear contributions // linear contributions
for (int icoeff = 0; icoeff < ncoeff; icoeff++) for (int icoeff = 0; icoeff < ncoeff; icoeff++)
evdwl += coeffi[icoeff+1]*bispectrum[ii][icoeff] * scale[itype][itype]; evdwl += coeffi[icoeff+1]*bispectrum[ii][icoeff];
// quadratic contributions // quadratic contributions
@ -219,13 +225,14 @@ void PairSNAP::compute(int eflag, int vflag)
int k = ncoeff+1; int k = ncoeff+1;
for (int icoeff = 0; icoeff < ncoeff; icoeff++) { for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
double bveci = bispectrum[ii][icoeff]; double bveci = bispectrum[ii][icoeff];
evdwl += 0.5*coeffi[k++]*bveci*bveci * scale[itype][itype]; evdwl += 0.5*coeffi[k++]*bveci*bveci;
for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) { for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
double bvecj = bispectrum[ii][jcoeff]; double bvecj = bispectrum[ii][jcoeff];
evdwl += coeffi[k++]*bveci*bvecj * scale[itype][itype]; evdwl += coeffi[k++]*bveci*bvecj;
} }
} }
} }
evdwl *= scale[itype][itype];
ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0); ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
} }