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This commit is contained in:
tomswinburne
2021-07-06 10:33:28 +02:00
parent a8be4ca4b8
commit ee751cf040
1 changed files with 11 additions and 22 deletions
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33
src/SNAP/pair_snap.cpp
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@ -65,7 +65,6 @@ PairSNAP::~PairSNAP()
memory->destroy(beta); memory->destroy(beta);
memory->destroy(bispectrum); memory->destroy(bispectrum);
delete snaptr; delete snaptr;
if (allocated) { if (allocated) {
@ -180,21 +179,15 @@ void PairSNAP::compute(int eflag, int vflag)
snaptr->compute_deidrj(fij); snaptr->compute_deidrj(fij);
// scaling f[i][0] += fij[0] * scale[itype][itype];
fij[0] *= scale[itype][itype]; f[i][1] += fij[1] * scale[itype][itype];
fij[1] *= scale[itype][itype]; f[i][2] += fij[2] * scale[itype][itype];
fij[2] *= scale[itype][itype]; f[j][0] -= fij[0] * scale[itype][itype];
f[j][1] -= fij[1] * scale[itype][itype];
f[i][0] += fij[0]; f[j][2] -= fij[2] * scale[itype][itype];
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],
@ -209,7 +202,7 @@ 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] ; 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
@ -257,18 +250,18 @@ void PairSNAP::compute_beta()
double* coeffi = coeffelem[ielem]; double* coeffi = coeffelem[ielem];
for (int icoeff = 0; icoeff < ncoeff; icoeff++) for (int icoeff = 0; icoeff < ncoeff; icoeff++)
beta[ii][icoeff] = coeffi[icoeff+1] ; beta[ii][icoeff] = coeffi[icoeff+1];
if (quadraticflag) { if (quadraticflag) {
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];
beta[ii][icoeff] += coeffi[k] * bveci ; beta[ii][icoeff] += coeffi[k]*bveci;
k++; k++;
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];
beta[ii][icoeff] += coeffi[k] * bvecj ; beta[ii][icoeff] += coeffi[k]*bvecj;
beta[ii][jcoeff] += coeffi[k] * bveci ; beta[ii][jcoeff] += coeffi[k]*bveci;
k++; k++;
} }
} }
@ -385,7 +378,6 @@ void PairSNAP::settings(int narg, char ** /* arg */)
void PairSNAP::coeff(int narg, char **arg) void PairSNAP::coeff(int narg, char **arg)
{ {
if (!allocated) allocate(); if (!allocated) allocate();
if (narg != 4 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients"); if (narg != 4 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients");
map_element2type(narg-4,arg+4); map_element2type(narg-4,arg+4);
@ -394,8 +386,6 @@ void PairSNAP::coeff(int narg, char **arg)
read_files(arg[2],arg[3]); read_files(arg[2],arg[3]);
if (!quadraticflag) if (!quadraticflag)
ncoeff = ncoeffall - 1; ncoeff = ncoeffall - 1;
else { else {
@ -741,7 +731,6 @@ double PairSNAP::memory_usage()
return bytes; return bytes;
} }
void *PairSNAP::extract(const char *str, int &dim) void *PairSNAP::extract(const char *str, int &dim)
{ {
dim = 2; dim = 2;