Changeset 850bce

Timestamp:

Jul 11, 2012, 9:03:48 AM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

4aba27

Parents:

035791

git-author:

Frederik Heber <heber@…> (07/10/12 17:17:37)

git-committer:

Frederik Heber <heber@…> (07/11/12 09:03:48)

Message:

Added MPQCData instance to MPQCJob::Work().

• added libs and includes to src/bin/mpqc/Makefile same as before.

Location:

src/bin/mpqc

Files:

• Makefile (modified) (1 diff)
• mpqc.cc (modified) (7 diffs)

src/bin/mpqc/Makefile

@@ -30 +30 @@
 default:: mpqc
 
-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
-
-XDEF = -DHAVE_JOBMARKET -I/home/heber/packages/JobMarket-1.0.0/include
-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
+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
+
+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
 ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_PSI),yes)
 XDEF += -DHAVE_CHEMISTRY_QC_PSI

src/bin/mpqc/mpqc.cc

@@ -134 +134 @@
 #include "JobMarket/poolworker_main.hpp"
 #include "MPQCJob.h"
+
+#ifdef HAVE_MPQCDATA
+#include "Jobs/MPQCCommandJob_MPQCData.hpp"
+#endif
 
 #include <algorithm>
@@ -1214 +1218 @@
     char *&in_char_array,
     int argc,
-    char **argv)
+    char **argv
+#ifdef HAVE_MPQCDATA
+    , MPQCData &data
+#endif
+    )
 {
   // get the message group.  first try the commandline and environment
@@ -1443 +1451 @@
 
   // here, we may gather the results
-  // we start to construct the MPQC_Data object
+  // we start to fill the MPQC_Data object
   {
      Ref<Wavefunction> wfn;
@@ -1459 +1467 @@
            ExEnv::out0() << wfn->basis()->r(nr,i) << "\t";
        ExEnv::out0() << endl;
+     }
+     // print the energy
+     data.energy = mole->energy();
+     ExEnv::out0() << endl << indent
+          << scprintf("Value of the MolecularEnergy: %15.10f",
+                      mole->energy())
+          << endl;
+     // print the gradient
+     RefSCVector grad;
+     if (mole->gradient_result().computed()) {
+       grad = mole->gradient_result().result_noupdate();
+     }
+     else {
+       grad = mole->gradient();
+     }
+     if (grad.nonnull()) {
+       data.forces.resize(grad.dim()/3);
+       for (int j=0;j<grad.dim()/3; ++j) {
+         data.forces[j].resize(3);
+       }
+       std::cout << "Gradient of the MolecularEnergy:" << std::endl;
+       for (int j=0;j<grad.dim()/3; ++j) {
+         std::cout << "\t";
+         for (int i=0; i< 3; ++i) {
+           data.forces[j][i] = grad[3*j+i];
+           std::cout << grad[3*j+i] << "\t";
+         }
+         std::cout << endl;
+       }
      }
      // GaussianShell is the actual orbital functions it seems ...
@@ -1558 +1595 @@
   const char *input = 0;
   const char *generic_input = 0;
-  mainFunction(values, input, generic_input, in_char_array, argc, argv);
+  MPQCData data;
+  mainFunction(values, input, generic_input, in_char_array, argc, argv, data);
   delete[] in_char_array;
 
@@ -1567 +1605 @@
 //  delete[] argv;
 //
-  FragmentResult::ptr result( new FragmentResult(getId()) );
-  return result;
+  // place into returnstream
+  std::stringstream returnstream;
+  boost::archive::text_oarchive oa(returnstream);
+  oa << data;
+
+  FragmentResult::ptr s( new FragmentResult(getId(), returnstream.str()) );
+  return s;
 }
 #endif
@@ -1644 +1687 @@
     // if not, work on the command line input
     char *in_char_array = 0;
+#ifdef HAVE_MPQCDATA
+    MPQCData data;
+    mainFunction(values, input, generic_input, in_char_array, argc, argv, data);
+#else
     mainFunction(values, input, generic_input, in_char_array, argc, argv);
+#endif
   }