Changeset 147ea3 for src/bin/mpqc/mpqc.cc

Timestamp:

May 14, 2013, 12:46:48 PM (12 years ago)

Author:

Frederik Heber <heber@…>

Children:

bc8c76

Parents:

28666f

git-author:

Frederik Heber <heber@…> (05/14/13 12:46:17)

git-committer:

Frederik Heber <heber@…> (05/14/13 12:46:48)

Message:

Sampled charge density is now correctly normalized with -1.

File:

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

src/bin/mpqc/mpqc.cc

@@ -1868 +1868 @@
                << " against " << ((data.DoValenceOnly == MPQCData::DoSampleValenceOnly) ? "n_valence_electrons" : "n_electrons")
                << " of " << n_electrons << "." << std::endl;
+           // with normalization we also get the charge right : -1.
            for (std::vector<double>::iterator diter = data.sampled_grid.sampled_grid.begin();
                diter != data.sampled_grid.sampled_grid.end(); ++diter)
-               *diter *= normalization;
+               *diter *= -1.*normalization;
          }
        }