Changeset d640ea for src/Parser/unittests/ParserPsi3UnitTest.cpp

Timestamp:

Oct 18, 2011, 8:23:11 AM (13 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:

752bb4

Parents:

9011c1

git-author:

Frederik Heber <heber@…> (10/06/11 13:55:45)

git-committer:

Frederik Heber <heber@…> (10/18/11 08:23:11)

Message:

Implemented Psi3Parser::save().

• also we now have working unit test on this functionality.

File:

• src/Parser/unittests/ParserPsi3UnitTest.cpp (modified) (5 diffs)

src/Parser/unittests/ParserPsi3UnitTest.cpp

@@ -53 +53 @@
 \tbasis = \"cc-pVTZ\"\n\
 \tfreeze_core = no\n\
-\tunits = bohr\n\
+\tunits = angstrom\n\
 \tgeometry = (\n\
-\t\t( H     0.0000      0.0000  0.0 )\n\
-\t\t( H     0.0000      0.0000  0.74 )\n\
+\t( H\t0\t0\t-0.37 )\n\
+\t( H\t0\t0\t0.37 )\n\
 \t)\n\
-\torigin = (0.0 0.0 0.0)\n\
+\torigin = (0.0\t0.0\t0.0)\n\
 )\n"; // tested with ???
 
@@ -70 +70 @@
 \tbasis = \"cc-pVTZ\"\n\
 \tfreeze_core = no\n\
-\tunits = bohr\n\
+\tunits = angstrom\n\
 \tgeometry = (\n\
-\t\t( H     0.0000      0.0000  0.0 )\n\
-\t\t( H     0.0000      0.0000  0.74 )\n\
+\t( H\t0\t0\t-0.37 )\n\
+\t( H\t0\t0\t0.37 )\n\
 \t)\n\
-\torigin = (0.0 0.0 0.0)\n\
+\torigin = (0.0\t0.0\t0.0)\n\
 )\n"; // tested with ???
 
@@ -87 +87 @@
 \tbasis = \"cc-pVTZ\"\n\
 \tmultp = 2\n\
-\t%charge = 2\n\
+\tcharge = 2\n\
 \tfreeze_core = no\n\
-\tunits = bohr\n\
+\tunits = angstrom\n\
 \tgeometry = (\n\
-\t\t( H     0.0000      0.0000  0.0 )\n\
-\t\t( H     0.0000      0.0000  0.74 )\n\
+\t( H\t0\t0\t-0.37 )\n\
+\t( H\t0\t0\t0.37 )\n\
 \t)\n\
-\torigin = (0.0 0.0 0.0)\n\
+\torigin = (0.0\t0.0\t0.0)\n\
 )\n"; // tested with ???
 
@@ -103 +103 @@
 \twfn = scf\n\
 \tmaxiter = 80\n\
-\treference = TWOCON\n\
+\treference = twocon\n\
 \tbasis = \"cc-pVTZ\"\n\
 \tmultp = 1\n\
-\t%charge = 2\n\
-\tsocc = ( 1 1 0 0 0 0 0 0)\n\
-\tdocc = (0     0     0     0     0     0     0     0)\n\
+\tcharge = 2\n\
+\tsocc = ( 1 1 0 0 0 0 0 0 )\n\
+\tdocc = ( 0 0 0 0 0 0 0 0 )\n\
+\tsubgroup = c2v\n\
+\tunique_axis = x\n\
 \tfreeze_core = no\n\
-\tunits = bohr\n\
+\tunits = angstrom\n\
 \tgeometry = (\n\
-\t\t( H     0.0000      0.0000  0.0 )\n\
-\t\t( H     0.0000      0.0000  0.74 )\n\
+\t( H\t0\t0\t-0.37 )\n\
+\t( H\t0\t0\t0.37 )\n\
 \t)\n\
-\torigin = (0.0 0.0 0.0)\n\
+\torigin = (0.0\t0.0\t0.0)\n\
 )\n"; // tested with ???
 
@@ -286 +288 @@
       ++iter)
     PositionSum += (*iter)->getPosition();
-  CPPUNIT_ASSERT_EQUAL( PositionSum, Vector(0,0,0.74) );
+  CPPUNIT_ASSERT_EQUAL( PositionSum, Vector(0.,0.,0.) );
 }
 
 void ParserPsi3UnitTest::writePsi3Test() {
-//  // build up water molecule
-//  string first;
-//  string second;
-//  atom *Walker = NULL;
-//  Walker = World::getInstance().createAtom();
-//  Walker->setType(8);
-//  Walker->setPosition(Vector(0,0,0));
-//  Walker = World::getInstance().createAtom();
-//  Walker->setType(1);
-//  Walker->setPosition(Vector(0.758602,0,0.504284));
-//  Walker = World::getInstance().createAtom();
-//  Walker->setType(1);
-//  Walker->setPosition(Vector(0.758602,0,-0.504284));
-//  CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
-//
-//  // create two stringstreams, one stored, one created
-//
-//  std::vector<atom *> atoms = World::getInstance().getAllAtoms();
-//  {
-//    // compare both configs for CLHF
-//    stringstream output;
-//    params->setParameter(
-//        Psi3Parser_Parameters::theoryParam,
-//        params->getTheoryName(Psi3Parser_Parameters::CLHF)
-//            );
-//    parser->save(&output, atoms);
-//    stringstream input(waterPsi3_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;
-//    params->setParameter(
-//        Psi3Parser_Parameters::theoryParam,
-//        params->getTheoryName(Psi3Parser_Parameters::CLKS)
-//            );
-//    stringstream input(waterPsi3_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;
-//    params->setParameter(
-//        Psi3Parser_Parameters::theoryParam,
-//        params->getTheoryName(Psi3Parser_Parameters::MBPT2)
-//            );
-//    stringstream input(waterPsi3_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;
-//    params->setParameter(
-//        Psi3Parser_Parameters::theoryParam,
-//        params->getTheoryName(Psi3Parser_Parameters::MBPT2_R12)
-//            );
-//    stringstream input(waterPsi3_MBPT2_R12);
-//    for (; std::getline(input, first) && std::getline(output, second); ) {
-//      //std::cout << "Comparing '" << first << "' to '" << second << "'" << std::endl;
-//      CPPUNIT_ASSERT(first == second);
-//    }
-//  }
-}
+  // build up hydrogen molecule
+  string first;
+  string second;
+  atom *Walker = NULL;
+  Walker = World::getInstance().createAtom();
+  Walker->setType(1);
+  Walker->setPosition(Vector(0.,0.,0.));
+  Walker = World::getInstance().createAtom();
+  Walker->setType(1);
+  Walker->setPosition(Vector(0.,0,0.74));
+  CPPUNIT_ASSERT_EQUAL(2, World::getInstance().numAtoms());
+
+  // set general parameters: label and freeze_core
+  params->setParameter(
+      Psi3Parser_Parameters::labelParam,
+      "cc-pVTZ SCF H2"
+          );
+  params->setParameter(
+      Psi3Parser_Parameters::freeze_coreParam,
+      params->ValidFreezeCore[Psi3Parser_Parameters::NO]
+          );
+  params->setParameter(
+      Psi3Parser_Parameters::unitsParam,
+      params->ValidUnits[Psi3Parser_Parameters::angstrom]
+          );
+
+  // create two stringstreams, one stored, one created
+  std::vector<atom *> atoms = World::getInstance().getAllAtoms();
+  {
+    // compare both configs for RHF
+    stringstream output;
+    params->setParameter(
+        Psi3Parser_Parameters::referenceParam,
+        params->ValidReference[Psi3Parser_Parameters::RHF]
+            );
+    parser->save(&output, atoms);
+    stringstream input(hydrogenPsi3_RHF);
+    // check for non-empty streams
+    input.peek();
+    output.peek();
+    CPPUNIT_ASSERT(input.good() && output.good());
+    // check equality of streams per line (for debugging)
+    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 ROHF
+    stringstream output;
+    params->setParameter(
+        Psi3Parser_Parameters::referenceParam,
+        params->ValidReference[Psi3Parser_Parameters::ROHF]
+            );
+    parser->save(&output, atoms);
+    stringstream input(hydrogenPsi3_ROHF);
+    // check for non-empty streams
+    input.peek();
+    output.peek();
+    CPPUNIT_ASSERT(input.good() && output.good());
+    // check equality of streams per line (for debugging)
+    for (; std::getline(input, first) && std::getline(output, second); ) {
+      //std::cout << "Comparing '" << first << "' to '" << second << "'" << std::endl;
+      CPPUNIT_ASSERT(first == second);
+    }
+  }
+  {
+    params->setParameter(Psi3Parser_Parameters::multiplicityParam, "2");
+    params->setParameter(Psi3Parser_Parameters::chargeParam, "2");
+    // compare both configs for UHF
+    stringstream output;
+    params->setParameter(
+        Psi3Parser_Parameters::referenceParam,
+        params->ValidReference[Psi3Parser_Parameters::UHF]
+            );
+    parser->save(&output, atoms);
+    params->setParameter(Psi3Parser_Parameters::chargeParam, "0");
+    params->setParameter(Psi3Parser_Parameters::multiplicityParam, "1");
+    stringstream input(hydrogenPsi3_UHF);
+    // check for non-empty streams
+    input.peek();
+    output.peek();
+    CPPUNIT_ASSERT(input.good() && output.good());
+    // check equality of streams per line (for debugging)
+    for (; std::getline(input, first) && std::getline(output, second); ) {
+      //std::cout << "Comparing '" << first << "' to '" << second << "'" << std::endl;
+      CPPUNIT_ASSERT(first == second);
+    }
+  }
+  {
+    params->setParameter(Psi3Parser_Parameters::multiplicityParam, "1");
+    params->setParameter(Psi3Parser_Parameters::chargeParam, "2");
+    params->setParameter(Psi3Parser_Parameters::soccParam, "( 1 1 0 0 0 0 0 0 )");
+    params->setParameter(Psi3Parser_Parameters::doccParam, "( 0 0 0 0 0 0 0 0 )");
+    params->setParameter(Psi3Parser_Parameters::subgroupParam, "c2v");
+    params->setParameter(Psi3Parser_Parameters::unique_axisParam, "x");
+    // compare both configs for TWOCON
+    stringstream output;
+    params->setParameter(
+        Psi3Parser_Parameters::referenceParam,
+        params->ValidReference[Psi3Parser_Parameters::TWOCON]
+            );
+    parser->save(&output, atoms);
+    params->setParameter(Psi3Parser_Parameters::multiplicityParam, "1");
+    params->setParameter(Psi3Parser_Parameters::chargeParam, "0");
+    stringstream input(hydrogenPsi3_TWOCON);
+    // check for non-empty streams
+    input.peek();
+    output.peek();
+    CPPUNIT_ASSERT(input.good() && output.good());
+    // check equality of streams per line (for debugging)
+    for (; std::getline(input, first) && std::getline(output, second); ) {
+      //std::cout << "Comparing '" << first << "' to '" << second << "'" << std::endl;
+      CPPUNIT_ASSERT(first == second);
+    }
+  }
+}