Changeset 97a6bc

Timestamp:

Oct 20, 2016, 2:06:29 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Parents:

8890c19

git-author:

Frederik Heber <heber@…> (10/20/16 14:05:47)

git-committer:

Frederik Heber <heber@…> (10/20/16 14:06:29)

Message:

MPQCData has additional atomicnumbers which we need to fill.

File:

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

src/bin/mpqc/mpqc.cc

@@ -1709 +1709 @@
          const double AtomicLengthToAngstroem = 1.;//0.52917721;
          data.positions.reserve(wfn->molecule()->natom());
+         data.atomicnumbers.reserve(wfn->molecule()->natom());
          data.charges.reserve(wfn->molecule()->natom());
          for (int iatom=0;iatom < wfn->molecule()->natom(); ++iatom) {
+           data.atomicnumbers.push_back(wfn->molecule()->Z(iatom));
            double charge = wfn->molecule()->Z(iatom);
            if (data.DoValenceOnly == MPQCData::DoSampleValenceOnly)
@@ -1869 +1871 @@
          double *bs_values = new double[nbasis];
 
+         // TODO: need to take care when we have periodic boundary conditions.
          for (size_t x = 0; x < samplepoints[0]; ++x, r.x() += delta(0)) {
            std::cout << "Sampling now for x=" << r.x() << std::endl;