Changeset 4a9d85

Timestamp:

Mar 6, 2016, 9:51:32 PM (10 years ago)

Author:

Frederik Heber <heber@…>

Children:

4360a5

Parents:

8b0cdc

git-author:

Frederik Heber <heber@…> (03/02/16 23:59:35)

git-committer:

Frederik Heber <heber@…> (03/06/16 21:51:32)

Message:

FIX: normalization set to 1 on either integral or electron number zero.

File:

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

src/bin/mpqc/mpqc.cc

@@ -1899 +1899 @@
              n_electrons -= wfn->molecule()->n_core_electrons();
            const double normalization =
-               ((integral_value == 0) && (n_electrons == 0)) ?
+               ((integral_value == 0) || (n_electrons == 0)) ?
                    1. : n_electrons/integral_value;
            std::cout << "Created " << data.sampled_grid.sampled_grid.size() << " grid points"