Changeset 4360a5 for src/bin/mpqc/mpqc.cc

Timestamp:

Aug 11, 2016, 2:00:02 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Children:

8890c19

Parents:

4a9d85

git-author:

Frederik Heber <heber@…> (08/11/16 13:58:05)

git-committer:

Frederik Heber <heber@…> (08/11/16 14:00:02)

Message:

FIX: core electrons must have negative eigenvalues.

File:

• src/bin/mpqc/mpqc.cc (modified) (1 diff)

src/bin/mpqc/mpqc.cc

@@ -1797 +1797 @@
 //             std::cout << i << "th eigenvalue is " << evals(i) << std::endl;
            std::set<double> evals_sorted;
-           for(int i=0;i<wfn->oso_dimension(); ++i)
-             evals_sorted.insert(evals(i));
+           {
+             int i=0;
+             double first_positive_ev = std::numeric_limits<double>::max();
+             for(i=0;i<wfn->oso_dimension(); ++i) {
+               if (evals(i) < 0.)
+                 evals_sorted.insert(evals(i));
+               else
+                 first_positive_ev = std::min(first_positive_ev, (double)evals(i));
+             }
+             // add the first positive for the distance
+             evals_sorted.insert(first_positive_ev);
+           }
            std::set<double> evals_distances;
            std::set<double>::const_iterator advancer = evals_sorted.begin();