Changeset 4aba27

Timestamp:

Jul 11, 2012, 9:31:41 AM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

16135f

Parents:

850bce

git-author:

Frederik Heber <heber@…> (07/11/12 09:24:59)

git-committer:

Frederik Heber <heber@…> (07/11/12 09:31:41)

Message:

Shifted some allocations from mainFunction into try_main().

• MessageGrp has to persist through the all calculations.
• basename was removed too early.
• split off final_clean_up() from clean_up().
• we use mktemp to generate a unique temporary output name, otherwise temporary state files interfer with one another (and cause bad dimension from SCVector()).

File:

• src/bin/mpqc/mpqc.cc (modified) (11 diffs)

src/bin/mpqc/mpqc.cc

@@ -177 +177 @@
 {
   MemoryGrp::set_default_memorygrp(0);
-  MessageGrp::set_default_messagegrp(0);
   ThreadGrp::set_default_threadgrp(0);
   SCMatrixKit::set_default_matrixkit(0);
   Integral::set_default_integral(0);
   RegionTimer::set_default_regiontimer(0);
+}
+
+static void
+final_clean_up(void)
+{
+  MessageGrp::set_default_messagegrp(0);
 }
 
@@ -1205 +1210 @@
 /** Performs the main work to calculate the ground state energies, gradients, etc.
  *
+ * @param grp message group
  * @param values temporary value storage for parsed command-line
  * @param input input file name
@@ -1213 +1219 @@
  */
 void mainFunction(
+    Ref<MessageGrp> grp,
     struct OptionValues &values,
+    const char *&output,
     const char *&input,
     const char *&generic_input,
@@ -1224 +1232 @@
     )
 {
-  // get the message group.  first try the commandline and environment
-  Ref<MessageGrp> grp;
-  getMessageGroup(grp, argc, argv);
+  // get the basename for output files
+  setOutputBaseName(input, output);
 
   // parse input into keyvalue container
@@ -1253 +1260 @@
   Ref<ThreadGrp> thread;
   getThreadGroup(keyval, thread, argc, argv);
-  
+
   // get the memory group.
   Ref<MemoryGrp> memory;
@@ -1497 +1504 @@
        }
      }
-     // GaussianShell is the actual orbital functions it seems ...
-     //ExEnv::out0() << "There are the following Gaussian Shells: " << endl;
-     SCVector3 r;
-     r.x() = r.y() = r.z() = 10;
-     ExEnv::out0() << "We get the following value at " << r << "." << endl;
-     Ref<Integral> intgrl = Integral::get_default_integral();
-     GaussianBasisSet::ValueData vdat(wfn->basis(), integral);
-     ExEnv::out0() << "Value at (10,10,10) is " << EvaluateDensity(r, intgrl, vdat, wfn) << endl;
-     boost::function<double (SCVector3 &r)> evaluator =
-         boost::bind(&EvaluateDensity, _1, boost::ref(intgrl), boost::ref(vdat), boost::ref(wfn));
-     ExEnv::out0() << "Check against values at " << r << "." << endl;
-     int nbasis = wfn->basis()->nbasis();
-     double *b_val = new double[nbasis];
-     wfn->basis()->values(r, &vdat, b_val);
-     for (int i=0; i<nbasis; i++) {
-       //ExEnv::out0() << "Shell nr. " << nr << ": ";
-       ExEnv::out0() << "Value at (10,10,10) is " << b_val[i] << endl;
-     }
-     // perform test integration of density
-     double delta = 1.;
-     double sum = 0.;
-     for (r.x() = -10. ; r.x() < 10.; r.x() += delta)
-       for (r.y() = -10. ; r.y() < 10.; r.y() += delta)
-         for (r.z() = -10. ; r.z() < 10.; r.z() += delta) {
-           wfn->basis()->values(r, &vdat, b_val);
-           for (int i=0; i<nbasis; i++)
-             sum += wfn->ao_density()->get_element(i,i)*b_val[i];
-         }
-     sum /= pow(20/delta,3);
-     ExEnv::out0() << "Sum over domain [0:20]^3 with " << delta << " delta is " << sum << "." << endl;
-     delete[] b_val;
+//     // GaussianShell is the actual orbital functions it seems ...
+//     //ExEnv::out0() << "There are the following Gaussian Shells: " << endl;
+//     SCVector3 r;
+//     r.x() = r.y() = r.z() = 10;
+//     ExEnv::out0() << "We get the following value at " << r << "." << endl;
+//     Ref<Integral> intgrl = Integral::get_default_integral();
+//     GaussianBasisSet::ValueData vdat(wfn->basis(), integral);
+//     ExEnv::out0() << "Value at (10,10,10) is " << EvaluateDensity(r, intgrl, vdat, wfn) << endl;
+//     boost::function<double (SCVector3 &r)> evaluator =
+//         boost::bind(&EvaluateDensity, _1, boost::ref(intgrl), boost::ref(vdat), boost::ref(wfn));
+//     ExEnv::out0() << "Check against values at " << r << "." << endl;
+//     int nbasis = wfn->basis()->nbasis();
+//     double *b_val = new double[nbasis];
+//     wfn->basis()->values(r, &vdat, b_val);
+//     for (int i=0; i<nbasis; i++) {
+//       //ExEnv::out0() << "Shell nr. " << nr << ": ";
+//       ExEnv::out0() << "Value at (10,10,10) is " << b_val[i] << endl;
+//     }
+//     // perform test integration of density
+//     double delta = 1.;
+//     double sum = 0.;
+//     for (r.x() = -10. ; r.x() < 10.; r.x() += delta)
+//       for (r.y() = -10. ; r.y() < 10.; r.y() += delta)
+//         for (r.z() = -10. ; r.z() < 10.; r.z() += delta) {
+//           wfn->basis()->values(r, &vdat, b_val);
+//           for (int i=0; i<nbasis; i++)
+//             sum += wfn->ao_density()->get_element(i,i)*b_val[i];
+//         }
+//     sum /= pow(20/delta,3);
+//     ExEnv::out0() << "Sum over domain [0:20]^3 with " << delta << " delta is " << sum << "." << endl;
+//     delete[] b_val;
   }
 
@@ -1544 +1551 @@
   keyval = 0;
   parsedkv = 0;
-  grp = 0;
   memory = 0;
   clean_up();
@@ -1596 +1602 @@
   const char *generic_input = 0;
   MPQCData data;
-  mainFunction(values, input, generic_input, in_char_array, argc, argv, data);
-  delete[] in_char_array;
+  Ref<MessageGrp> grp = MessageGrp::get_default_messagegrp();
+  char filename_template[] = "mpqc_temp_XXXXXX";
+  const char *output = mktemp(filename_template);
+  mainFunction(grp, values, output, input, generic_input, in_char_array, argc, argv, data);
+//  delete[] in_char_array;
 
 //  if (output != 0) {
@@ -1642 +1651 @@
   if (generic_input) input = generic_input;
 
-  // get the basename for output files
-  setOutputBaseName(input, output);
+  // get the message group.  first try the commandline and environment
+  Ref<MessageGrp> grp;
+  getMessageGroup(grp, argc, argv);
 
   // check if we got option "-n"
@@ -1689 +1699 @@
 #ifdef HAVE_MPQCDATA
     MPQCData data;
-    mainFunction(values, input, generic_input, in_char_array, argc, argv, data);
+    mainFunction(grp, values, output, input, generic_input, in_char_array, argc, argv, data);
 #else
-    mainFunction(values, input, generic_input, in_char_array, argc, argv);
+    mainFunction(grp, values, output, input, generic_input, in_char_array, argc, argv);
 #endif
   }
@@ -1699 +1709 @@
     delete outstream;
   }
+
+  grp = 0;
+  final_clean_up();
 
   return exitflag;