mirror of https://github.com/QMCPACK/qmcpack.git
add regression unit tests to kspace jastrows
This commit is contained in:
Paul Young
parent
e8a900e639
commit
94be7484b0
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@ -46,6 +46,7 @@ ENDIF()
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ADD_EXECUTABLE(${UTEST_EXE} test_wf.cpp test_bspline_jastrow.cpp test_counting_jastrow.cpp test_einset.cpp test_pw.cpp
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test_polynomial_eeI_jastrow.cpp test_dirac_det.cpp test_multi_dirac_determinant.cpp test_dirac_matrix.cpp
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test_wavefunction_factory.cpp test_rpa_jastrow.cpp test_example_he.cpp test_user_jastrow.cpp
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test_kspace_jastrow.cpp
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test_short_range_cusp_jastrow.cpp test_TrialWaveFunction.cpp ${MO_SRCS})
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TARGET_LINK_LIBRARIES(${UTEST_EXE} qmc qmcwfs qmcbase qmcutil ${QMC_UTIL_LIBS} ${MPI_LIBRARY})
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@ -0,0 +1,126 @@
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//////////////////////////////////////////////////////////////////////////////////////
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// This file is distributed under the University of Illinois/NCSA Open Source License.
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// See LICENSE file in top directory for details.
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//
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// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
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//
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// File developed by: Mark Dewing, markdewing@gmail.com, University of Illinois at Urbana-Champaign
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//
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// File created by: Mark Dewing, markdewing@gmail.com, University of Illinois at Urbana-Champaign
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//////////////////////////////////////////////////////////////////////////////////////
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#include "catch.hpp"
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#include "OhmmsData/Libxml2Doc.h"
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#include "OhmmsPETE/OhmmsMatrix.h"
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#include "Lattice/ParticleBConds.h"
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#include "Particle/ParticleSet.h"
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#include "Particle/DistanceTableData.h"
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#include "QMCApp/ParticleSetPool.h"
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#include "QMCWaveFunctions/WaveFunctionComponent.h"
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#include "QMCWaveFunctions/TrialWaveFunction.h"
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#include "QMCWaveFunctions/Jastrow/kSpaceJastrow.h"
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#include "QMCWaveFunctions/Jastrow/kSpaceJastrowBuilder.h"
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#include "ParticleIO/ParticleLayoutIO.h"
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#include <stdio.h>
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#include <string>
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using std::string;
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namespace qmcplusplus
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{
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TEST_CASE("kspace jastrow", "[wavefunction]")
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{
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Communicate* c;
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OHMMS::Controller->initialize(0, NULL);
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c = OHMMS::Controller;
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ParticleSet ions_;
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ParticleSet elec_;
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ions_.setName("ion");
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ions_.create(1);
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ions_.R[0][0] = 0.0;
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ions_.R[0][1] = 0.0;
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ions_.R[0][2] = 0.0;
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elec_.setName("elec");
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std::vector<int> ud(2);
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ud[0] = 2;
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ud[1] = 0;
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elec_.create(ud);
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elec_.R[0][0] = -0.28;
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elec_.R[0][1] = 0.0225;
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elec_.R[0][2] = -2.709;
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elec_.R[1][0] = -1.08389;
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elec_.R[1][1] = 1.9679;
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elec_.R[1][2] = -0.0128914;
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SpeciesSet& tspecies = elec_.getSpeciesSet();
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int upIdx = tspecies.addSpecies("u");
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int downIdx = tspecies.addSpecies("d");
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int chargeIdx = tspecies.addAttribute("charge");
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tspecies(chargeIdx, upIdx) = -1;
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tspecies(chargeIdx, downIdx) = -1;
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// initialize simulationcell for kvectors
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const char* xmltext = "<tmp> \
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<simulationcell>\
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<parameter name=\"lattice\" units=\"bohr\">\
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6.00000000 0.00000000 0.00000000\
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0.00000000 6.00000000 0.00000000\
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0.00000000 0.00000000 6.00000000\
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</parameter>\
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<parameter name=\"bconds\">\
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p p p\
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</parameter>\
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<parameter name=\"LR_dim_cutoff\" > 15 </parameter>\
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</simulationcell>\
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</tmp> ";
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Libxml2Document doc;
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bool okay = doc.parseFromString(xmltext);
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REQUIRE(okay);
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xmlNodePtr root = doc.getRoot();
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xmlNodePtr part1 = xmlFirstElementChild(root);
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// read lattice
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ParticleSet::ParticleLayout_t* SimulationCell = new ParticleSet::ParticleLayout_t;
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LatticeParser lp(*SimulationCell);
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lp.put(part1);
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SimulationCell->print(app_log(), 0);
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elec_.Lattice = *SimulationCell;
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// kSpaceJastrow::setupGvecs requires ions to have lattice
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ions_.Lattice = *SimulationCell;
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// initialize SK
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elec_.createSK();
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TrialWaveFunction psi(c);
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const char* particles = "<tmp> \
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<jastrow name=\"Jk\" type=\"kSpace\" source=\"ion\"> \
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<correlation kc=\"1.5\" type=\"Two-Body\" symmetry=\"isotropic\"> \
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<coefficients id=\"cG2\" type=\"Array\"> \
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-100. -50. \
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</coefficients> \
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</correlation> \
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</jastrow> \
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</tmp> \
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";
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okay = doc.parseFromString(particles);
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REQUIRE(okay);
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root = doc.getRoot();
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xmlNodePtr jas1 = xmlFirstElementChild(root);
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kSpaceJastrowBuilder jastrow(elec_, psi, ions_);
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jastrow.put(jas1);
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// update all distance tables
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elec_.update();
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double logpsi = psi.evaluateLog(elec_);
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REQUIRE(logpsi == Approx(-4.4088303951)); // !!!! value not checked
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}
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} // namespace qmcplusplus
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