Changeset 59076a

Timestamp:

Aug 29, 2012, 1:17:48 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

f0da45

Parents:

89ced8

Message:

Added linear sampling over the line between two bound atoms.

• this as done to check on the electron density in between. However, the peak at the nuclei of the electron charge is really quite large for carbon in contract to e.g. hydrogen. So, we do sample the minimized density and not the core hamiltonian guess or else.

File:

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

src/bin/mpqc/mpqc.cc

@@ -1727 +1727 @@
          r.y() = min.y();
        }
+       {
+         // additionally give electron density in a line between two atoms
+         SCVector3 start;
+         SCVector3 end;
+         double length;
+         size_t otherindex = 0;
+         do {
+           if (++otherindex == scf->basis()->ncenter())
+             break;
+           length = 0.;
+           for (size_t j=0;j<3;++j) {
+             start[j] = wfn->molecule()->r(0, j);
+             end[j] = wfn->molecule()->r(otherindex, j);
+             length += (end[j]-start[j])*(end[j]-start[j]);
+           }
+         } while (((length < pow(1.2/0.52917721,2))) && (length > pow(1.7/0.52917721,2)));
+         if (otherindex < scf->basis()->ncenter()) {
+           std::cout << "Sampling density between " << start << " and " << end << " for length of " << length << std::endl;
+           const size_t samples = 100;
+           for (size_t j=0;j<3;++j) {
+             end[j] -= start[j];
+             end[j] /= samples;
+           }
+           SCVector3 r = start - 2.*samples*end;
+           std::ofstream output("/home/heber/Desktop/test.dat");
+           for (size_t i=0;i<=4.*samples;++i, r += end) {
+             output << i << "\t" << scf->density(r) << std::endl;
+           }
+           output.close();
+         }
+       }
        assert( data.sampled_grid.sampled_grid.size() == gridpoints*gridpoints*gridpoints);
        // normalization of electron charge to equal electron number