Changeset 16135f

Timestamp:

Jul 13, 2012, 1:29:23 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

e144c8

Parents:

4aba27

Message:

Accumulated more data stored on resulting MPQCData.

• added timing, nuclear_repulsion, hcore, and overlap.

File:

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

src/bin/mpqc/mpqc.cc

@@ -135 +135 @@
 #include "MPQCJob.h"
 
+#include "chemistry/qc/scf/scfops.h"
+
 #ifdef HAVE_MPQCDATA
-#include "Jobs/MPQCCommandJob_MPQCData.hpp"
+#include "Jobs/MPQCData.hpp"
 #endif
 
@@ -1476 +1478 @@
      }
      // print the energy
-     data.energy = mole->energy();
+     data.energies.total = mole->energy();
+     data.energies.nuclear_repulsion = wfn->nuclear_repulsion_energy();
+//     data.energies.electron_repulsion = integral->electron_repulsion();
+//     data.energies.correlation = wfn->corr_energy();
+     {
+       RefSymmSCMatrix t = wfn->overlap();
+       RefSymmSCMatrix cl_dens_ = wfn->ao_density();
+
+       SCFEnergy *eop = new SCFEnergy;
+       eop->reference();
+       Ref<SCElementOp2> op = eop;
+       t.element_op(op,cl_dens_);
+       op=0;
+       eop->dereference();
+
+       data.energies.overlap = eop->result();
+
+       delete eop;
+       t = 0;
+       cl_dens_ = 0;
+     }
+//     data.energies.kinetic = integral->kinetic();
+     {
+       RefSymmSCMatrix t = wfn->core_hamiltonian();
+       RefSymmSCMatrix cl_dens_ = wfn->ao_density();
+
+       SCFEnergy *eop = new SCFEnergy;
+       eop->reference();
+       Ref<SCElementOp2> op = eop;
+       t.element_op(op,cl_dens_);
+       op=0;
+       eop->dereference();
+
+       data.energies.hcore = eop->result();
+
+       delete eop;
+       t = 0;
+       cl_dens_ = 0;
+     }
      ExEnv::out0() << endl << indent
           << scprintf("Value of the MolecularEnergy: %15.10f",
@@ -1504 +1544 @@
        }
      }
+     // times
+     data.times.walltime = tim->get_wall_time();
+     data.times.cputime = tim->get_cpu_time();
+     data.times.flops = tim->get_flops();
+
 //     // GaussianShell is the actual orbital functions it seems ...
 //     //ExEnv::out0() << "There are the following Gaussian Shells: " << endl;
@@ -1603 +1648 @@
   MPQCData data;
   Ref<MessageGrp> grp = MessageGrp::get_default_messagegrp();
-  char filename_template[] = "mpqc_temp_XXXXXX";
-  const char *output = mktemp(filename_template);
+  // create unique, temporary name and check whether it exists
+  const char *output = NULL;
+  std::ifstream test;
+  do {
+    char filename_template[] = "mpqc_temp_XXXXXX";
+    output = mktemp(filename_template);
+    test.open(output);
+  } while (test.good());
+  // now call work horse
   mainFunction(grp, values, output, input, generic_input, in_char_array, argc, argv, data);
 //  delete[] in_char_array;