diff --git a/src/QEQ/fix_qeq_ctip.cpp b/src/QEQ/fix_qeq_ctip.cpp index 0a3a06b7f2..56b06dbc81 100644 --- a/src/QEQ/fix_qeq_ctip.cpp +++ b/src/QEQ/fix_qeq_ctip.cpp @@ -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]; diff --git a/unittest/force-styles/tests/mol-pair-coul_ctip.yaml b/unittest/force-styles/tests/mol-pair-coul_ctip.yaml index 6bcd4882ab..f13e2d92fa 100644 --- a/unittest/force-styles/tests/mol-pair-coul_ctip.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_ctip.yaml @@ -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: