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Merge pull request #3257 from shivupa/spinonebody
One Body Spin dependent Jastrow
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| ////////////////////////////////////////////////////////////////////////////////////// | ||
| // This file is distributed under the University of Illinois/NCSA Open Source License. | ||
| // See LICENSE file in top directory for details. | ||
| // | ||
| // Copyright (c) 2021 QMCPACK developers. | ||
| // | ||
| // File developed by: Shiv Upadhyay, shivnupadhyay@gmail.com, University of Pittsburgh | ||
| // | ||
| // File created by: Shiv Upadhyay, shivnupadhyay@gmail.com, University of Pittsburgh | ||
| ////////////////////////////////////////////////////////////////////////////////////// | ||
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| #include "catch.hpp" | ||
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| #include "Particle/ParticleSetPool.h" | ||
| #include "QMCWaveFunctions/Jastrow/J1Spin.h" | ||
| #include "QMCWaveFunctions/Jastrow/RadialJastrowBuilder.h" | ||
| #include "QMCWaveFunctions/WaveFunctionFactory.h" | ||
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| namespace qmcplusplus | ||
| { | ||
| #if !defined(QMC_CUDA) | ||
| TEST_CASE("J1 spin evaluate derivatives Jastrow", "[wavefunction]") | ||
| { | ||
| Communicate* c = OHMMS::Controller; | ||
| auto ions_uptr = std::make_unique<ParticleSet>(); | ||
| auto elec_uptr = std::make_unique<ParticleSet>(); | ||
| ParticleSet& ions_(*ions_uptr); | ||
| ParticleSet& elec_(*elec_uptr); | ||
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| ions_.setName("ion0"); | ||
| ions_.create(1); | ||
| ions_.R[0] = {0.0, 0.0, 0.0}; | ||
| SpeciesSet& ispecies = ions_.getSpeciesSet(); | ||
| int HIdx = ispecies.addSpecies("H"); | ||
| int ichargeIdx = ispecies.addAttribute("charge"); | ||
| ispecies(ichargeIdx, HIdx) = 1.0; | ||
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| elec_.setName("e"); | ||
| elec_.create({1, 1}); | ||
| elec_.R[0] = {0.5, 0.5, 0.5}; | ||
| elec_.R[1] = {-0.5, -0.5, -0.5}; | ||
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| SpeciesSet& tspecies = elec_.getSpeciesSet(); | ||
| int upIdx = tspecies.addSpecies("u"); | ||
| int downIdx = tspecies.addSpecies("d"); | ||
| int massIdx = tspecies.addAttribute("mass"); | ||
| int chargeIdx = tspecies.addAttribute("charge"); | ||
| tspecies(massIdx, upIdx) = 1.0; | ||
| tspecies(massIdx, downIdx) = 1.0; | ||
| tspecies(chargeIdx, upIdx) = -1.0; | ||
| tspecies(massIdx, downIdx) = -1.0; | ||
| // Necessary to set mass | ||
| elec_.resetGroups(); | ||
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| ParticleSetPool ptcl = ParticleSetPool(c); | ||
| ptcl.addParticleSet(std::move(elec_uptr)); | ||
| ptcl.addParticleSet(std::move(ions_uptr)); | ||
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| ions_.update(); | ||
| elec_.addTable(elec_); | ||
| elec_.addTable(ions_); | ||
| elec_.update(); | ||
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| const char* jasxml = "<wavefunction name=\"psi0\" target=\"e\"> \ | ||
| <jastrow name=\"J1\" type=\"One-Body\" function=\"Bspline\" print=\"yes\" source=\"ion0\" spin=\"yes\"> \ | ||
| <correlation speciesA=\"H\" speciesB=\"u\" cusp=\"0.0\" size=\"2\" rcut=\"5.0\"> \ | ||
| <coefficients id=\"J1uH\" type=\"Array\"> 0.5 0.1 </coefficients> \ | ||
| </correlation> \ | ||
| <correlation speciesA=\"H\" speciesB=\"d\" cusp=\"0.0\" size=\"2\" rcut=\"5.0\"> \ | ||
| <coefficients id=\"J1dH\" type=\"Array\"> 0.5 0.1 </coefficients> \ | ||
| </correlation> \ | ||
| </jastrow> \ | ||
| </wavefunction> \ | ||
| "; | ||
| Libxml2Document doc; | ||
| bool okay = doc.parseFromString(jasxml); | ||
| REQUIRE(okay); | ||
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| xmlNodePtr jas1 = doc.getRoot(); | ||
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| // update all distance tables | ||
| elec_.update(); | ||
| WaveFunctionFactory wf_factory("psi0", elec_, ptcl.getPool(), c); | ||
| wf_factory.put(jas1); | ||
| auto& twf(*wf_factory.getTWF()); | ||
| twf.setMassTerm(elec_); | ||
| twf.evaluateLog(elec_); | ||
| twf.prepareGroup(elec_, 0); | ||
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| auto& twf_component_list = twf.getOrbitals(); | ||
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| opt_variables_type active; | ||
| twf.checkInVariables(active); | ||
| active.removeInactive(); | ||
| int nparam = active.size_of_active(); | ||
| REQUIRE(nparam == 4); | ||
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| using ValueType = QMCTraits::ValueType; | ||
| std::vector<ValueType> dlogpsi(nparam); | ||
| std::vector<ValueType> dhpsioverpsi(nparam); | ||
| //twf.evaluateDerivatives(elec_, active, dlogpsi, dhpsioverpsi); | ||
| twf_component_list[0]->evaluateDerivatives(elec_, active, dlogpsi, dhpsioverpsi); | ||
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| // Numbers not validated | ||
| std::vector<ValueType> expected_dlogpsi = {-0.46681472435, -0.5098025897, -0.46681472435, -0.5098025897}; | ||
| std::vector<ValueType> expected_dhpsioverpsi = {-0.5798216548, 0.37977462695, -0.5798216548, 0.37977462695}; | ||
| for (int i = 0; i < nparam; i++) | ||
| { | ||
| CHECK(dlogpsi[i] == ValueApprox(expected_dlogpsi[i])); | ||
| CHECK(dhpsioverpsi[i] == ValueApprox(expected_dhpsioverpsi[i])); | ||
| } | ||
| } | ||
| #endif | ||
| } // namespace qmcplusplus |
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