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remove redundant code

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This commit is contained in:
Axel Kohlmeyer
2024-09-10 21:49:21 -04:00
parent 88ceae303f
commit ac5d2d560d
2 changed files with 1 additions and 20 deletions
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19
src/QEQ/fix_qeq_ctip.cpp
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@ -315,25 +315,6 @@ void FixQEqCTIP::sparse_matvec(sparse_matrix *A, double *x, double *b)
nlocal = atom->nlocal;
nall = atom->nlocal + atom->nghost;
double r = cutoff;
double rsq = r*r;
double r6 = rsq*rsq*rsq;
double erfcd_cut = exp(-cdamp * cdamp * rsq);
double t_cut = 1.0 / (1.0 + EWALD_P * cdamp * r);
double erfcc_cut = (t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut) / r;
int elt1;
double reff[atom->ntypes], reffsq[atom->ntypes], reff4[atom->ntypes], reff7[atom->ntypes], s2d_self[atom->ntypes];
for (elt1 = 0; elt1 < atom->ntypes; elt1++) {
reff[elt1] = cbrt(rsq*r + 1/(gamma[elt1+1]*gamma[elt1+1]*gamma[elt1+1]));
reffsq[elt1] = reff[elt1]*reff[elt1];
reff4[elt1] = reffsq[elt1]*reffsq[elt1];
reff7[elt1] = reff4[elt1]*reffsq[elt1]*reff[elt1];
s2d_self[elt1] = 2.0*force->qqr2e*(1.5*erfcc_cut + 2.0*cdamp/MY_PIS*erfcd_cut + cdamp*cdamp*cdamp/MY_PIS*rsq*erfcd_cut + 0.5/reff[elt1] - 1.5/r + r6/reff7[elt1] + cdamp/MY_PIS);
}
for (i = 0; i < nlocal; ++i) {
if (atom->mask[i] & groupbit) {
qi=q[i];

2
unittest/force-styles/tests/mol-pair-coul_ctip.yaml
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@ -1,6 +1,6 @@
---
lammps_version: 29 Aug 2024
tags: generated
tags:
date_generated: Tue Sep 10 21:29:25 2024
epsilon: 5e-13
skip_tests: