Changeset adccae for src/Jobs

Timestamp:

Nov 12, 2012, 4:04:53 PM (12 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

286e36

Parents:

8cae4c

git-author:

Frederik Heber <heber@…> (08/01/12 16:13:44)

git-committer:

Frederik Heber <heber@…> (11/12/12 16:04:53)

Message:

Split MPQCData::energy_electron_repulsion into _coulomb and _exchange.

• we may obtain it this way from mpqc.

Location:

src/Jobs

Files:

• MPQCData.cpp (modified) (1 diff)
• MPQCData.hpp (modified) (2 diffs)
• MPQCDataFused.hpp (modified) (1 diff)
• MPQCDataMap.hpp (modified) (2 diffs)
• MPQCData_printName.hpp (modified) (1 diff)

src/Jobs/MPQCData.cpp

@@ -46 +46 @@
   total(0.),
   nuclear_repulsion(0.),
-  electron_repulsion(0.),
+  electron_coulomb(0.),
+  electron_exchange(0.),
   correlation(0.),
   overlap(0.),

src/Jobs/MPQCData.hpp

@@ -52 +52 @@
     double total;
     double nuclear_repulsion;
-    double electron_repulsion;
+    double electron_coulomb;
+    double electron_exchange;
     double correlation;
     double overlap;
@@ -85 +86 @@
     ar & energies.total;
     ar & energies.nuclear_repulsion;
-    ar & energies.electron_repulsion;
+    ar & energies.electron_coulomb;
+    ar & energies.electron_exchange;
     ar & energies.correlation;
     ar & energies.overlap;

src/Jobs/MPQCDataFused.hpp

@@ -26 +26 @@
   struct energy_total {};
   struct energy_nuclear_repulsion {};
-  struct energy_electron_repulsion {};
+  struct energy_electron_coulomb {};
+  struct energy_electron_exchange {};
   struct energy_correlation {};
   struct energy_overlap {};

src/Jobs/MPQCDataMap.hpp

@@ -34 +34 @@
     boost::fusion::pair<MPQCDataFused::energy_total, double>
   ,  boost::fusion::pair<MPQCDataFused::energy_nuclear_repulsion, double>
-  ,  boost::fusion::pair<MPQCDataFused::energy_electron_repulsion, double>
+  ,  boost::fusion::pair<MPQCDataFused::energy_electron_coulomb, double>
+  ,  boost::fusion::pair<MPQCDataFused::energy_electron_exchange, double>
   ,  boost::fusion::pair<MPQCDataFused::energy_correlation, double>
   ,  boost::fusion::pair<MPQCDataFused::energy_overlap, double>
@@ -45 +46 @@
     MPQCDataFused::energy_total,
     MPQCDataFused::energy_nuclear_repulsion,
-    MPQCDataFused::energy_electron_repulsion,
+    MPQCDataFused::energy_electron_coulomb,
+    MPQCDataFused::energy_electron_exchange,
     MPQCDataFused::energy_correlation,
     MPQCDataFused::energy_overlap,

src/Jobs/MPQCData_printName.hpp

@@ -32 +32 @@
   (energy_total) \
         (energy_nuclear_repulsion) \
-        (energy_electron_repulsion) \
+        (energy_electron_coulomb) \
+  (energy_electron_exchange) \
         (energy_correlation) \
         (energy_overlap) \