Changeset cd2e34 for src

Timestamp:

Aug 31, 2012, 2:22:50 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

debc65

Parents:

fd6273

Message:

FIX: Grid must not be sampled on empty MPQCData, i.e. when working on a file.

• as then level is 0 and we try to divide through volume_element of 0.

File:

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

src/bin/mpqc/mpqc.cc

@@ -1661 +1661 @@
            << data.charges.size() << " charges." << std::endl;
      }
+     if (data.sampled_grid.level != 0)
      {
        // we now need to sample the density on the grid