Changeset 7d8854

Timestamp:

Mar 11, 2013, 11:33:01 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

e00146

Parents:

8b3553

git-author:

Frederik Heber <heber@…> (03/06/13 13:03:26)

git-committer:

Frederik Heber <heber@…> (03/11/13 23:33:01)

Message:

Optimized usage of "scf->density()".

• allocation can be done before and after loop over sampling points, hence we took the function and placed its contents directly where the call was before.

File:

• src/bin/mpqc/mpqc.cc (modified) (4 diffs)

src/bin/mpqc/mpqc.cc

@@ -1699 +1699 @@
            << " and ends at " << max
            << " with a delta of " << delta
-           << " to get " << samplepoints[0] << "," << samplepoints[1] << "," << samplepoints[2] << "," << " samplepoints."
+           << " to get "
+           << samplepoints[0] << ","
+           << samplepoints[1] << ","
+           << samplepoints[2] << " samplepoints."
            << std::endl;
        assert( data.sampled_grid.sampled_grid.size() == samplepoints[0]*samplepoints[1]*samplepoints[2]);
@@ -1707 +1710 @@
            1./AtomicLengthToAngstroem/AtomicLengthToAngstroem/AtomicLengthToAngstroem;
        SCVector3 r = min;
+
+       // taken from scf::density()
+       RefSCMatrix nos
+           = scf->integral()->petite_list()->evecs_to_AO_basis(scf->natural_orbitals());
+       RefDiagSCMatrix nd = scf->natural_density();
+       GaussianBasisSet::ValueData *valdat
+         = new GaussianBasisSet::ValueData(scf->basis(), scf->integral());
        std::vector<double>::iterator griditer = data.sampled_grid.sampled_grid.begin();
+       const int nbasis = scf->basis()->nbasis();
+       double *bs_values = new double[nbasis];
+
        for (size_t x = 0; x < samplepoints[0]; ++x, r.x() += delta(0)) {
          std::cout << "Sampling now for x=" << r.x() << std::endl;
          for (size_t y = 0; y < samplepoints[1]; ++y, r.y() += delta(1)) {
            for (size_t z = 0; z < samplepoints[2]; ++z, r.z() += delta(2)) {
-             const double dens_at_r = scf->density(r) * element_volume_conversion;
+             scf->basis()->values(r,valdat,bs_values);
+
+             // loop over natural orbitals adding contributions to elec_density
+             double elec_density=0.0;
+             for (int i=0; i<nbasis; ++i) {
+                 double tmp = 0.0;
+                 for (int j=0; j<nbasis; ++j) {
+                     tmp += nos.get_element(j,i)*bs_values[j];
+                   }
+                 elec_density += nd.get_element(i)*tmp*tmp;
+               }
+             const double dens_at_r = elec_density * element_volume_conversion;
+//             const double dens_at_r = scf->density(r) * element_volume_conversion;
+
 //             if (fabs(dens_at_r) > 1e-4)
 //               std::cout << "Electron density at " << r << " is " << dens_at_r << std::endl;
@@ -1724 +1750 @@
          r.y() = min.y();
        }
+       delete[] bs_values;
+       delete valdat;
        assert( griditer == data.sampled_grid.sampled_grid.end());
        // normalization of electron charge to equal electron number
@@ -1856 +1884 @@
   do {
     char filename_template[] = "mpqc_temp_XXXXXX";
-    char filename_suffix[] = ".in\0";
+    char filename_suffix[] = ".in";
     char *tempfilename = (char *) malloc ( (strlen(filename_template)+strlen(filename_suffix))*(sizeof(char)));
     strncpy(tempfilename, mktemp(filename_template), strlen(filename_template));
-    tempfilename[strlen(filename_template)] = '\0'; 
     strncat(tempfilename, filename_suffix, strlen(filename_suffix));  
     output = tempfilename;