source: src/Fragmentation/Automation/Jobs/MPQCCommandJob.hpp@ 306f60

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
Last change on this file since 306f60 was 306f60, checked in by Frederik Heber <heber@…>, 13 years ago

Extended MPQCCommandJob's extractString to understand MP2 keywords.
  • Property mode set to 100644
File size: 1.1 KB
Line 
1/*
2 * MPQCJob.hpp
3 *
4 * Created on: Feb 05, 2012
5 * Author: heber
6 */
7
8#ifndef MPQCCOMMANDJOB_HPP_
9#define MPQCCOMMANDJOB_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <string>
17
18#include "Results/FragmentResult.hpp"
19#include "Jobs/SystemCommandJob.hpp"
20
21#include "Jobs/MPQCCommandJob_MPQCData.hpp"
22
23class MPQCCommandJobTest;
24
25/** This class calls mpqc for solving a specific Hartree Fock problem.
26 *
27 */
28class MPQCCommandJob : public SystemCommandJob
29{
30 //!> grant unit test access
31 friend class MPQCCommandJobTest;
32public:
33 MPQCCommandJob(const std::string _inputfile, const JobId_t _JobId);
34 ~MPQCCommandJob();
35
36private:
37 //!> class that contains energy and forces and serialization capabilities
38 MPQCData data;
39
40 FragmentResult::ptr extractResult(const std::string &resultstring);
41 static const std::string keyword_hartreefock_energy;
42 static const std::string keyword_hartreefock_forces;
43 static const std::string keyword_moellerplesset_energy;
44 static const std::string keyword_moellerplesset_forces;
45};
46
47
48#endif /* MPQCCOMMANDJOB_HPP_ */
Note: See TracBrowser for help on using the repository browser.