Changeset 737c47

Timestamp:

Jul 26, 2012, 8:49:17 AM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

5ce17f

Parents:

0eb774e

Message:

MPQC now uses SamplingGrid as information container for sampled density.

Location:

src/bin/mpqc

Files:

• MPQCJob.h (modified) (5 diffs)
• Makefile (modified) (1 diff)
• mpqc.cc (modified) (3 diffs)

src/bin/mpqc/MPQCJob.h

@@ -19 +19 @@
 #include "JobMarket/Jobs/FragmentJob.hpp"
 
+#include "Jobs/Grid/SamplingGridProperties.hpp"
+
 #include <string>
 
@@ -34 +36 @@
       const int _level) :
     FragmentJob(_JobId),
-    inputfile(_inputfile),
-    size(0.),
-    level(0)
+    inputfile(_inputfile)
   {}
+
   virtual ~MPQCJob() {}
 
@@ -45 +46 @@
   //!> 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;
+  //!> information for how to sample the density
+  const SamplingGridProperties grid;
 
 private:
@@ -57 +54 @@
   MPQCJob() :
     FragmentJob(JobId::IllegalJob),
-    size(0.),
-    level(0)
   {}
 
@@ -68 +63 @@
     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);
+    ar & const_cast<SamplingGridProperties &<(grid);
   }
 };

src/bin/mpqc/Makefile

@@ -32 +32 @@
 DEFINES += \
         -DHAVE_JOBMARKET -I/home/heber/packages/JobMarket-1.0.0/include -I/home/heber/workspace_C/JobMarket/build64 -I/home/heber/packages/boost-1.47/include/boost-1_47\
-        -DHAVE_MPQCDATA -I/home/heber/workspace_C/molecuilder_LinkedCell/build64-jobmarket/include/MoleCuilder
+        -DHAVE_MPQCDATA -I/home/heber/workspace_C/molecuilder/build64/include/MoleCuilder
 
 XDEF =
-XLIBS = -L/home/heber/packages/JobMarket-1.0.0/lib -lJobMarketPoolWorker -Wl,-rpath,/home/heber/packages/JobMarket-1.0.0/lib -Wl,-rpath,/home/heber/packages/boost-1.47/lib -L/home/heber/workspace_C/molecuilder_LinkedCell/build64-jobmarket/lib/ -lMolecuilderJobs -Wl,-rpath,/home/heber/workspace_C/molecuilder_LinkedCell/build64-jobmarket/lib
+XLIBS = -L/home/heber/packages/JobMarket-1.0.0/lib -lJobMarketPoolWorker -Wl,-rpath,/home/heber/packages/JobMarket-1.0.0/lib -Wl,-rpath,/home/heber/packages/boost-1.47/lib -L/home/heber/workspace_C/molecuilder/build64/lib/ -lMolecuilderJobs -Wl,-rpath,/home/heber/workspace_C/molecuilder/build64/lib
 ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_PSI),yes)
 XDEF += -DHAVE_CHEMISTRY_QC_PSI

src/bin/mpqc/mpqc.cc

@@ -1464 +1464 @@
      Ref<Wavefunction> wfn;
      wfn << mole;
-     ExEnv::out0() << "The number of atomic orbitals: " << wfn->ao_dimension()->n() << endl;
-     ExEnv::out0() << "The AO density matrix is ";
-     wfn->ao_density()->print(ExEnv::out0());
-     ExEnv::out0() << "The natural density matrix is ";
-     wfn->natural_density()->print(ExEnv::out0());
-     ExEnv::out0() << "The Gaussian basis is " << wfn->basis()->name() << endl;
-     ExEnv::out0() << "The Gaussians sit at the following centers: " << endl;
-     for (int nr = 0; nr< wfn->basis()->ncenter(); ++nr) {
-       ExEnv::out0() << nr << " basis function has its center at ";
-       for (int i=0; i < 3; ++i)
-           ExEnv::out0() << wfn->basis()->r(nr,i) << "\t";
-       ExEnv::out0() << endl;
-     }
+//     ExEnv::out0() << "The number of atomic orbitals: " << wfn->ao_dimension()->n() << endl;
+//     ExEnv::out0() << "The AO density matrix is ";
+//     wfn->ao_density()->print(ExEnv::out0());
+//     ExEnv::out0() << "The natural density matrix is ";
+//     wfn->natural_density()->print(ExEnv::out0());
+//     ExEnv::out0() << "The Gaussian basis is " << wfn->basis()->name() << endl;
+//     ExEnv::out0() << "The Gaussians sit at the following centers: " << endl;
+//     for (int nr = 0; nr< wfn->basis()->ncenter(); ++nr) {
+//       ExEnv::out0() << nr << " basis function has its center at ";
+//       for (int i=0; i < 3; ++i)
+//           ExEnv::out0() << wfn->basis()->r(nr,i) << "\t";
+//       ExEnv::out0() << endl;
+//     }
      // print the energy
      data.energies.total = mole->energy();
@@ -1533 +1533 @@
        data.forces.resize(grad.dim()/3);
        for (int j=0;j<grad.dim()/3; ++j) {
-         data.forces[j].resize(3);
+         data.forces[j].resize(3, 0.);
        }
        std::cout << "Gradient of the MolecularEnergy:" << std::endl;
@@ -1720 +1720 @@
   } while (test.good());
   // 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];
+  MPQCData data(begin, size, level);
 // now call work horse
   mainFunction(grp, values, output, input, generic_input, in_char_array, argc, argv, data);