Changeset d192142

Timestamp:

Mar 2, 2017, 12:26:24 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_levmar, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

6e12a6

Parents:

83fa5c

git-author:

Frederik Heber <heber@…> (01/30/17 21:25:48)

git-committer:

Frederik Heber <heber@…> (03/02/17 12:26:24)

Message:

FIX: Fixed some mpqc crashes in check target due to hacked calculations in mpqc.cc.

File:

• ThirdParty/mpqc_open/src/bin/mpqc/mpqc.cc (modified) (7 diffs)

ThirdParty/mpqc_open/src/bin/mpqc/mpqc.cc ¶

@@ -1573 +1573 @@
        SCFEnergy *eop = new SCFEnergy;
        eop->reference();
-       Ref<SCElementOp2> op = eop;
-       t.element_op(op,cl_dens_);
-       op=0;
+       if (t.dim()->equiv(cl_dens_.dim())) {
+         Ref<SCElementOp2> op = eop;
+         t.element_op(op,cl_dens_);
+         op=0;
+       }
        eop->dereference();
 
@@ -1602 +1604 @@
        SCFEnergy *eop = new SCFEnergy;
        eop->reference();
-       Ref<SCElementOp2> op = eop;
-       h.element_op(op,cl_dens_);
-       op=0;
+       if (h.dim()->equiv(cl_dens_.dim())) {
+         Ref<SCElementOp2> op = eop;
+         h.element_op(op,cl_dens_);
+         op=0;
+       }
        eop->dereference();
 
@@ -1632 +1636 @@
        SCFEnergy *eop = new SCFEnergy;
        eop->reference();
-       Ref<SCElementOp2> op = eop;
-       h.element_op(op,cl_dens_);
-       op=0;
+       if (h.dim()->equiv(cl_dens_.dim())) {
+         Ref<SCElementOp2> op = eop;
+         h.element_op(op,cl_dens_);
+         op=0;
+       }
        eop->dereference();
 
@@ -1670 +1676 @@
        grad = mole->gradient_result().result_noupdate();
      }
-     else {
-       grad = mole->gradient();
-     }
+     // gradient calculation needs to be activated in the configuration
+     // some methods such as open shell MBPT2 do not allow for gradient calc.
+//     else {
+//       grad = mole->gradient();
+//     }
      if (grad.nonnull()) {
        data.forces.resize(grad.dim()/3);
@@ -1687 +1695 @@
          ExEnv::out0() << endl;
        }
+     } else {
+       ExEnv::out0() << "INFO: There is no gradient information available." << endl;
      }
      grad = NULL;
@@ -1692 +1702 @@
      {
        // eigenvalues (this only works if we have a OneBodyWavefunction, i.e. SCF procedure)
-//       SCF *scf = dynamic_cast<SCF*>(wfn.pointer());
-//       if (scf != NULL) {
-//         const double scfernergy = scf->energy();
+       // eigenvalues seem to be invalid for unrestricted SCF calculation 
+       // (see UnrestrictedSCF::eigenvalues() implementation)
+       UnrestrictedSCF *uscf = dynamic_cast<UnrestrictedSCF*>(wfn.pointer());
+       if ((scf != NULL) && (uscf == NULL)) {
+         const double scfernergy = scf->energy();
          RefDiagSCMatrix evals = scf->eigenvalues();
 
@@ -1702 +1714 @@
            ExEnv::out0() << i << "th eigenvalue is " << evals(i) << endl;
          }
-//       }
+       } else {
+           ExEnv::out0() << "INFO: There is no eigenvalue information available." << endl;
+       }
      }
      // we do sample the density only on request