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Move compute_bi outside of j-loop

This commit is contained in:
Stan Moore 2018-01-09 15:25:36 -07:00
parent 4adbb882b3
commit 2047ae76e3
1 changed files with 12 additions and 6 deletions
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18
src/SNAP/pair_snap.cpp
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@ -238,6 +238,10 @@ void PairSNAP::compute_regular(int eflag, int vflag)
snaptr->compute_ui(ninside);
snaptr->compute_zi();
if (quadraticflag) {
snaptr->compute_bi();
snaptr->copy_bi2bvec();
}
// for neighbors of I within cutoff:
// compute dUi/drj and dBi/drj
@ -269,8 +273,6 @@ void PairSNAP::compute_regular(int eflag, int vflag)
// quadratic contributions
if (quadraticflag) {
snaptr->compute_bi();
snaptr->copy_bi2bvec();
int k = ncoeff+1;
for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
double bveci = snaptr->bvec[icoeff];
@ -594,6 +596,10 @@ void PairSNAP::compute_optimized(int eflag, int vflag)
sna[tid]->compute_zi();
}
}
if (quadraticflag) {
sna[tid]->compute_bi();
sna[tid]->copy_bi2bvec();
}
// for neighbors of I within cutoff:
// compute dUi/drj and dBi/drj
@ -628,8 +634,6 @@ void PairSNAP::compute_optimized(int eflag, int vflag)
// quadratic contributions
if (quadraticflag) {
sna[tid]->compute_bi();
sna[tid]->copy_bi2bvec();
int k = ncoeff+1;
for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
double bveci = sna[tid]->bvec[icoeff];
@ -679,8 +683,10 @@ void PairSNAP::compute_optimized(int eflag, int vflag)
if (eflag&&pairs[iijj][1] == 0) {
evdwl = coeffi[0];
sna[tid]->compute_bi();
sna[tid]->copy_bi2bvec();
if (!quadraticflag) {
sna[tid]->compute_bi();
sna[tid]->copy_bi2bvec();
}
// E = beta.B + 0.5*B^t.alpha.B
// coeff[k] = beta[k-1] or