iucar / rpms / psi4

Forked from rpms/psi4 3 years ago
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Blame psi4-frag.patch

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diff -up psi4public-0c7ea92851e44ea5df8ac181200c6a277651a8fa/src/bin/optking/frag.cc.orig psi4public-0c7ea92851e44ea5df8ac181200c6a277651a8fa/src/bin/optking/frag.cc
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--- psi4public-0c7ea92851e44ea5df8ac181200c6a277651a8fa/src/bin/optking/frag.cc.orig	2014-05-05 18:16:48.000000000 +0300
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+++ psi4public-0c7ea92851e44ea5df8ac181200c6a277651a8fa/src/bin/optking/frag.cc	2014-05-13 01:52:33.849523100 +0300
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@@ -305,7 +305,7 @@ int FRAG::add_auxiliary_bonds(void) {
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       double R = v3d_dist(geom[a], geom[b]);
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       double Rcov = (cov_radii[Zint[a]] + cov_radii[Zint[b]])/_bohr2angstroms;
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-      if (R < Rcov * Opt_params.auxiliary_bonds_factor) {
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+      if (R < Rcov * Opt_params.auxiliary_bond_factor) {
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         STRE *one_stre = new STRE(a,b);
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         if (!present(one_stre)) {
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           intcos.push_back(one_stre);