Changeset 0eb774e

Timestamp:

Jul 25, 2012, 6:21:36 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

737c47

Parents:

6bf68b

Message:

MPQCJob and MPQCData now contain information how to sample the density.

Location:

src/bin/mpqc

Files:

• MPQCJob.h (modified) (4 diffs)
• mpqc.cc (modified) (4 diffs)

src/bin/mpqc/MPQCJob.h

@@ -27 +27 @@
 {
 public:
-  MPQCJob(const JobId_t _JobId, const std::string &_inputfile) :
+  MPQCJob(
+      const JobId_t _JobId,
+      const std::string &_inputfile,
+      const double _begin[3],
+      const double _size,
+      const int _level) :
     FragmentJob(_JobId),
-    inputfile(_inputfile)
+    inputfile(_inputfile),
+    size(0.),
+    level(0)
   {}
   virtual ~MPQCJob() {}
@@ -38 +45 @@
   //!> contents of the input file
   const std::string inputfile;
+  //!> offset of grid
+  double begin[3];
+  //!> size of grid, i.e. edge length of cubic(!) domain
+  const double size;
+  //!> level, i.e. \f$2^{\text{level}}\f$ grid points per axis
+  const int level;
 
 private:
@@ -43 +56 @@
    */
   MPQCJob() :
-    FragmentJob(JobId::IllegalJob)
+    FragmentJob(JobId::IllegalJob),
+    size(0.),
+    level(0)
   {}
 
@@ -53 +68 @@
     ar & boost::serialization::base_object<FragmentJob>(*this);
     ar & const_cast<std::string &>(inputfile);
+    int i;
+    for (i=0; i<3; ++i)
+      ar & begin[i];
+    ar & const_cast<double &>(size);
+    ar & const_cast<int &>(level);
   }
 };

src/bin/mpqc/mpqc.cc

@@ -1579 +1579 @@
      double boundary = 5.;  // boundary extent around compact domain containing basis functions
      double delta = 1.; // step width in density sampling
-     min -= boundary;
-     max += boundary;
+
+     // for the moment we always generate a grid of full size
+     min.x() = data.density.begin[0];
+     min.y() = data.density.begin[1];
+     min.z() = data.density.begin[2];
+     max.x() = min.x() + data.density.size;
+     max.y() = min.y() + data.density.size;
+     max.z() = min.z() + data.density.size;
+     const int gridpoints = pow(2,data.density.level);
+     delta = data.density.size / (double) gridpoints;
+     std::cout << "Grid starts at " << min
+         << " and ends at " << max
+         << " with a delta of " << delta
+         << " to get " << gridpoints << " gridpoints."
+         << std::endl;
 
      // 3. sample the atomic density
@@ -1588 +1601 @@
      GaussianBasisSet::ValueData vdat(wfn->basis(), integral);
      SCVector3 r;
+     data.density.sampled_grid.clear();
+     data.density.sampled_grid.reserve(gridpoints*gridpoints*gridpoints);
      for (r.x() = min.x() ; r.x() < max.x(); r.x() += delta)
-       for (r.y() = min.y() ; r.y() < max.x(); r.y() += delta)
-         for (r.z() =min.z() ; r.z() < max.x(); r.z() += delta) {
+       for (r.y() = min.y() ; r.y() < max.y(); r.y() += delta)
+         for (r.z() =min.z() ; r.z() < max.z(); r.z() += delta) {
            wfn->basis()->values(r, &vdat, b_val);
            double sum = 0.;
            for (int i=0; i<nbasis; i++)
              sum += wfn->ao_density()->get_element(i,i)*b_val[i];
-           data.density.push_back(sum);
+           data.density.sampled_grid.push_back(sum);
          }
+
 //     // GaussianShell is the actual orbital functions it seems ...
 //     //ExEnv::out0() << "There are the following Gaussian Shells: " << endl;
@@ -1694 +1710 @@
   const char *input = 0;
   const char *generic_input = 0;
-  MPQCData data;
   Ref<MessageGrp> grp = MessageGrp::get_default_messagegrp();
   // create unique, temporary name and check whether it exists
@@ -1704 +1719 @@
     test.open(output);
   } while (test.good());
-  // now call work horse
+  // put info how to sample the density into MPQCData
+  MPQCData data;
+  data.density.size = size;
+  data.density.level = level;
+  for (int i=0;i<3; ++i)
+    data.density.begin[i] = begin[i];
+// now call work horse
   mainFunction(grp, values, output, input, generic_input, in_char_array, argc, argv, data);
 //  delete[] in_char_array;