Changeset f31edc for src/Parser/unittests/ParserMpqcUnitTest.cpp

Timestamp:

Feb 7, 2011, 10:27:23 AM (14 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:

aa8ef2

Parents:

bb74ba

git-author:

Frederik Heber <heber@…> (02/01/11 16:39:55)

git-committer:

Frederik Heber <heber@…> (02/07/11 10:27:23)

Message:

Extended MpqcParser to write config files for all possible theory levels: CLHF, CLKS, MBPT2, MBPT2_R12.

• ParserMpqcUnitTest tests all four cases now and each contained string with the config file has been tested to work with mpqc-3.0.0-alpha.

File:

• src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) (4 diffs)

src/Parser/unittests/ParserMpqcUnitTest.cpp

@@ -40 +40 @@
 CPPUNIT_TEST_SUITE_REGISTRATION( ParserMpqcUnitTest );
 
-static string waterMpqc ="% Created by MoleCuilder\n\
+static string waterMpqc_CLHF ="% Created by MoleCuilder\n\
+mpqc: (\n\
+\tsavestate = no\n\
+\tdo_gradient = yes\n\
+\tmole<CLHF>: (\n\
+\t\tmolecule = $:molecule\n\
+\t\tbasis = $:basis\n\
+\t\tmemory = 16000000\n\
+\t)\n\
+)\n\
+molecule<Molecule>: (\n\
+\tunit = angstrom\n\
+\t{ atoms geometry } = {\n\
+\t\tO [ -0.505735\t0\t0 ]\n\
+\t\tH [ 0.252867\t0\t0.504284 ]\n\
+\t\tH [ 0.252867\t0\t-0.504284 ]\n\
+\t}\n\
+)\n\
+basis<GaussianBasisSet>: (\n\
+\tname = \"3-21G\"\n\
+\tmolecule = $:molecule\n\
+)\n"; // tested with mpqc 3.0.0-alpha
+static string waterMpqc_CLKS ="% Created by MoleCuilder\n\
+mpqc: (\n\
+\tsavestate = no\n\
+\tdo_gradient = yes\n\
+\tmole<CLKS>: (\n\
+\t\tfunctional<StdDenFunctional>:(name=B3LYP)\n\
+\t\tmolecule = $:molecule\n\
+\t\tbasis = $:basis\n\
+\t\tmemory = 16000000\n\
+\t)\n\
+)\n\
+molecule<Molecule>: (\n\
+\tunit = angstrom\n\
+\t{ atoms geometry } = {\n\
+\t\tO [ -0.505735\t0\t0 ]\n\
+\t\tH [ 0.252867\t0\t0.504284 ]\n\
+\t\tH [ 0.252867\t0\t-0.504284 ]\n\
+\t}\n\
+)\n\
+basis<GaussianBasisSet>: (\n\
+\tname = \"3-21G\"\n\
+\tmolecule = $:molecule\n\
+)\n"; // tested with mpqc 3.0.0-alpha
+static string waterMpqc_MBPT2 ="% Created by MoleCuilder\n\
 mpqc: (\n\
 \tsavestate = no\n\
@@ -65 +110 @@
 \tname = \"3-21G\"\n\
 \tmolecule = $:molecule\n\
-)\n";
+)\n"; // tested with mpqc 3.0.0-alpha
+static string waterMpqc_MBPT2_R12 ="% Created by MoleCuilder\n\
+mpqc: (\n\
+\tsavestate = no\n\
+\tdo_gradient = yes\n\
+\tmole<MBPT2_R12>: (\n\
+\t\tmolecule = $:molecule\n\
+\t\tbasis = $:basis\n\
+\t\taux_basis = $:abasis\n\
+\t\tstdapprox = \"A'\"\n\
+\t\tnfzc = 1\n\
+\t\tmemory = 16000000\n\
+\t\tintegrals<IntegralCints>:()\n\
+\t\treference<CLHF>: (\n\
+\t\t\tmolecule = $:molecule\n\
+\t\t\tbasis = $:basis\n\
+\t\t\tmaxiter = 1000\n\
+\t\t\tmemory = 16000000\n\
+\t\t\tintegrals<IntegralCints>:()\n\
+\t\t)\n\
+\t)\n\
+)\n\
+molecule<Molecule>: (\n\
+\tunit = angstrom\n\
+\t{ atoms geometry } = {\n\
+\t\tO [ -0.505735\t0\t0 ]\n\
+\t\tH [ 0.252867\t0\t0.504284 ]\n\
+\t\tH [ 0.252867\t0\t-0.504284 ]\n\
+\t}\n\
+)\n\
+basis<GaussianBasisSet>: (\n\
+\tname = \"3-21G\"\n\
+\tmolecule = $:molecule\n\
+)\n\
+% auxiliary basis set specification\n\
+\tabasis<GaussianBasisSet>: (\n\
+\tname = \"aug-cc-pVDZ\"\n\
+\tmolecule = $:molecule\n\
+)\n"; // basically tested with mpqc 3.0.0-alpha (no parse errors but did not calculate due to missing code)
 
 void ParserMpqcUnitTest::setUp() {
@@ -86 +169 @@
 void ParserMpqcUnitTest::writeMpqcTest() {
   // build up water molecule
+  string first;
+  string second;
   atom *Walker = NULL;
   Walker = World::getInstance().createAtom();
@@ -99 +184 @@
 
   // create two stringstreams, one stored, one created
-  stringstream input(waterMpqc);
+
   MpqcParser* testParser = new MpqcParser();
-  stringstream output;
   std::vector<atom *> atoms = World::getInstance().getAllAtoms();
-  testParser->save(&output, atoms);
-
-  // compare both configs
-  string first = input.str();
-  string second = output.str();
-  CPPUNIT_ASSERT(first == second);
+  {
+    // compare both configs for CLHF
+    stringstream output;
+    testParser->setTheory(MpqcParser::CLHF);
+    testParser->save(&output, atoms);
+    stringstream input(waterMpqc_CLHF);
+    for (; std::getline(input, first) && std::getline(output, second); ) {
+      //std::cout << "Comparing '" << first << "' to '" << second << "'" << std::endl;
+      CPPUNIT_ASSERT(first == second);
+    }
+  }
+  {
+    // compare both configs for CLKS
+    stringstream output;
+    testParser->setTheory(MpqcParser::CLKS);
+    testParser->save(&output, atoms);
+    stringstream input(waterMpqc_CLKS);
+    for (; std::getline(input, first) && std::getline(output, second); ) {
+      //std::cout << "Comparing '" << first << "' to '" << second << "'" << std::endl;
+      CPPUNIT_ASSERT(first == second);
+    }
+  }
+  {
+    // compare both configs for MBPT2
+    stringstream output;
+    testParser->setTheory(MpqcParser::MBPT2);
+    testParser->save(&output, atoms);
+    stringstream input(waterMpqc_MBPT2);
+    for (; std::getline(input, first) && std::getline(output, second); ) {
+      //std::cout << "Comparing '" << first << "' to '" << second << "'" << std::endl;
+      CPPUNIT_ASSERT(first == second);
+    }
+  }
+  {
+    // compare both configs for MBPT2_R12
+    stringstream output;
+    testParser->setTheory(MpqcParser::MBPT2_R12);
+    testParser->save(&output, atoms);
+    stringstream input(waterMpqc_MBPT2_R12);
+    for (; std::getline(input, first) && std::getline(output, second); ) {
+      //std::cout << "Comparing '" << first << "' to '" << second << "'" << std::endl;
+      CPPUNIT_ASSERT(first == second);
+    }
+  }
 }