Changeset f0da45

Timestamp:

Aug 30, 2012, 3:37:35 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

0d2f18

Parents:

59076a

Message:

Gathering of data (e.g. sampling electron density) goes into extra timing in MPQCData.

File:

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

src/bin/mpqc/mpqc.cc

@@ -1471 +1471 @@
   // here, we may gather the results
   // we start to fill the MPQC_Data object
+  if (tim.nonnull()) tim->enter("gather");
   {
      Ref<Wavefunction> wfn;
@@ -1488 +1489 @@
 //     }
      // print the energy
-     data.energies.total = mole->energy();
+     data.energies.total = wfn->energy();
      data.energies.nuclear_repulsion = wfn->nuclear_repulsion_energy();
      {
@@ -1613 +1614 @@
      }
      grad = NULL;
-     {
-       // times obtain from key "mpqc" which should be the first
-       double *cpu_time = new double[tim->nregion()];
-       double *wall_time = new double[tim->nregion()];
-       double *flops = new double[tim->nregion()];
-       tim->get_cpu_times(cpu_time);
-       tim->get_wall_times(wall_time);
-       tim->get_flops(flops);
-       if (cpu_time != NULL)
-         data.times.cputime = cpu_time[0];
-       if (wall_time != NULL)
-         data.times.walltime = wall_time[0];
-       if (flops != NULL)
-         data.times.flops = flops[0];
-       delete[] cpu_time;
-       delete[] wall_time;
-       delete[] flops;
-     }
 
      {
@@ -1776 +1759 @@
      }
      scf = 0;
+     if (tim.nonnull()) tim->exit("gather");
+     {
+       // times obtain from key "mpqc" which should be the first
+       const int nregion = tim->nregion();
+       std::cout << "There are " << nregion << " timed regions." << std::endl;
+       double *cpu_time = new double[nregion];
+       double *wall_time = new double[nregion];
+       double *flops = new double[nregion];
+       const char **region_names = new const char*[nregion];
+       tim->get_region_names(region_names);
+       // find "gather"
+       size_t gather_region=0;
+       for (;gather_region<nregion;++gather_region) {
+         std::cout << "Comparing " << region_names[gather_region] << " and 'gather'" << std::endl;
+         if (strcmp(region_names[gather_region], "gather") == 0)
+           break;
+       }
+       if (gather_region == nregion)
+         gather_region = nregion;
+       tim->get_cpu_times(cpu_time);
+       tim->get_wall_times(wall_time);
+       tim->get_flops(flops);
+       if (cpu_time != NULL) {
+         data.times.total_cputime = cpu_time[0];
+         data.times.gather_cputime = cpu_time[nregion];
+       }
+       if (wall_time != NULL) {
+         data.times.total_walltime = wall_time[0];
+         data.times.gather_walltime = wall_time[nregion];
+       }
+       if (flops != NULL) {
+         data.times.total_flops = flops[0];
+         data.times.gather_flops = flops[nregion];
+       }
+       delete[] cpu_time;
+       delete[] wall_time;
+       delete[] flops;
+     }
 
 //     // GaussianShell is the actual orbital functions it seems ...