Changeset 61c0b5

Timestamp:

Sep 7, 2013, 2:46:56 PM (12 years ago)

Author:

Frederik Heber <heber@…>

Children:

80ce459

Parents:

bc8c76

Message:

Positions are now always placed in MPQCData container, not only for DoLongrange.

File:

• src/bin/mpqc/mpqc.cc (modified) (2 diffs)

src/bin/mpqc/mpqc.cc

@@ -1668 +1668 @@
      }
      // we do sample the density only on request
-     if (data.DoLongrange) {
        {
          // fill positions and charges (NO LONGER converting from bohr radii to angstroem)
@@ -1688 +1687 @@
              << data.charges.size() << " charges." << std::endl;
        }
+       if (data.DoLongrange) {
        if (data.sampled_grid.level != 0)
        {