mirror of https://github.com/QMCPACK/qmcpack.git
Merge pull request #4918 from camelto2/mw_spin_slaterdet
Add mw_ WithSpin APIs to SlaterDet
This commit is contained in:
Ye Luo
GitHub
commit
6f44c14419
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@ -82,6 +82,29 @@ void SlaterDet::mw_ratioGrad(const RefVectorWithLeader<WaveFunctionComponent>& w
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Dets[det_id]->mw_ratioGrad(extract_DetRef_list(wfc_list, det_id), p_list, iat, ratios, grad_now);
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}
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void SlaterDet::mw_ratioGradWithSpin(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list,
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const RefVectorWithLeader<ParticleSet>& p_list,
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int iat,
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std::vector<PsiValue>& ratios,
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std::vector<GradType>& grad_now,
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std::vector<ComplexType>& spingrad_now) const
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{
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const int det_id = getDetID(iat);
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Dets[det_id]->mw_ratioGradWithSpin(extract_DetRef_list(wfc_list, det_id), p_list, iat, ratios, grad_now,
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spingrad_now);
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}
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void SlaterDet::mw_evalGradWithSpin(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list,
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const RefVectorWithLeader<ParticleSet>& p_list,
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int iat,
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std::vector<GradType>& grad_now,
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std::vector<ComplexType>& spingrad_now) const
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{
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const int det_id = getDetID(iat);
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Dets[det_id]->mw_evalGradWithSpin(extract_DetRef_list(wfc_list, det_id), p_list, iat, grad_now, spingrad_now);
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}
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void SlaterDet::evaluateRatiosAlltoOne(ParticleSet& P, std::vector<ValueType>& ratios)
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{
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for (int i = 0; i < Dets.size(); ++i)
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@ -136,6 +136,13 @@ public:
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std::vector<PsiValue>& ratios,
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std::vector<GradType>& grad_now) const override;
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void mw_ratioGradWithSpin(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list,
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const RefVectorWithLeader<ParticleSet>& p_list,
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int iat,
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std::vector<PsiValue>& ratios,
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std::vector<GradType>& grad_now,
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std::vector<ComplexType>& spingrad_now) const override;
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GradType evalGrad(ParticleSet& P, int iat) override { return Dets[getDetID(iat)]->evalGrad(P, iat); }
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GradType evalGradWithSpin(ParticleSet& P, int iat, ComplexType& spingrad) override
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@ -152,6 +159,12 @@ public:
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Dets[det_id]->mw_evalGrad(extract_DetRef_list(wfc_list, det_id), p_list, iat, grad_now);
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}
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void mw_evalGradWithSpin(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list,
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const RefVectorWithLeader<ParticleSet>& p_list,
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int iat,
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std::vector<GradType>& grad_now,
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std::vector<ComplexType>& spingrad_now) const override;
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GradType evalGradSource(ParticleSet& P, ParticleSet& src, int iat) override
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{
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GradType G = GradType();
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@ -527,7 +527,6 @@ public:
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std::vector<ValueType>& ratios,
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Matrix<ValueType>& dratios);
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private:
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/** compute the current gradients and spin gradients for the iat-th particle of multiple walkers
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* @param wfc_list the list of WaveFunctionComponent pointers of the same component in a walker batch
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* @param p_list the list of ParticleSet pointers in a walker batch
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@ -144,7 +144,8 @@ set(DETERMINANT_SRC
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test_multi_dirac_determinant.cpp
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test_DiracMatrix.cpp
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test_ci_configuration.cpp
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test_multi_slater_determinant.cpp)
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test_multi_slater_determinant.cpp
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test_SlaterDet.cpp)
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add_library(sposets_for_testing FakeSPO.cpp ConstantSPOSet.cpp)
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target_include_directories(sposets_for_testing PUBLIC "${CMAKE_CURRENT_SOURCE_DIR}")
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@ -0,0 +1,288 @@
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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) 2024 QMCPACK developers.
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//
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// File developed by: Cody A. Melton, cmelton@sandia.gov, Sandia National Laboratories
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//
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// File created by: Cody A. Melton, cmelton@sandia.gov, Sandia National Laboratories
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//////////////////////////////////////////////////////////////////////////////////////
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#include "catch.hpp"
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#include "QMCWaveFunctions/Fermion/DiracDeterminantBase.h"
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#include "QMCWaveFunctions/Fermion/SlaterDet.h"
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#include "QMCWaveFunctions/tests/ConstantSPOSet.h"
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#include "Particle/tests/MinimalParticlePool.h"
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#include <ResourceCollection.h>
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#include <algorithm>
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namespace qmcplusplus
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{
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class DummyDiracDetWithoutMW : public DiracDeterminantBase
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{
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public:
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DummyDiracDetWithoutMW(const std::string& class_name, std::unique_ptr<SPOSet>&& spos, int first, int last)
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: DiracDeterminantBase(getClassName(), std::move(spos), first, last)
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{}
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std::string getClassName() const override { return "DummyDiracDetWithoutMW"; }
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LogValue evaluateLog(const ParticleSet& P,
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ParticleSet::ParticleGradient& G,
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ParticleSet::ParticleLaplacian& L) override
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{
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G = 0.0;
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L = 0.0;
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return 0.0;
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}
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void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false) override {}
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void restore(int iat) override {}
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PsiValue ratio(ParticleSet& P, int iat) override { return 1.0; }
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GradType evalGrad(ParticleSet& P, int iat) override
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{
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GradType grad;
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grad[0] = 123.;
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grad[1] = 456.;
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grad[2] = 789.;
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return grad;
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}
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GradType evalGradWithSpin(ParticleSet& P, int iat, ComplexType& spingrad) override
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{
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GradType grad;
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grad[0] = 0.123;
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grad[1] = 0.456;
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grad[2] = 0.789;
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spingrad = ComplexType(0.1, 0.2);
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return grad;
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}
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PsiValue ratioGrad(ParticleSet& P, int iat, GradType& grad_iat) override
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{
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grad_iat[0] = 123.;
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grad_iat[1] = 456.;
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grad_iat[2] = 789.;
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return 1;
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}
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PsiValue ratioGradWithSpin(ParticleSet& P, int iat, GradType& grad_iat, ComplexType& spingrad_iat) override
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{
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grad_iat[0] = 0.123;
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grad_iat[1] = 0.456;
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grad_iat[2] = 0.789;
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spingrad_iat = ComplexType(0.1, 0.2);
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return 1;
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}
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void registerData(ParticleSet& P, WFBufferType& buf) override {}
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LogValue updateBuffer(ParticleSet& P, WFBufferType& buf, bool fromscratch = false) override { return 0.0; }
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void copyFromBuffer(ParticleSet& P, WFBufferType& buf) override {}
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void evaluateDerivatives(ParticleSet& P,
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const opt_variables_type& optvars,
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Vector<ValueType>& dlogpsi,
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Vector<ValueType>& dhpsioverpsi) override
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{}
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std::unique_ptr<DiracDeterminantBase> makeCopy(std::unique_ptr<SPOSet>&& spo) const override
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{
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return std::make_unique<DummyDiracDetWithoutMW>(getClassName(), std::move(spo), FirstIndex, LastIndex);
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}
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};
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class DummyDiracDetWithMW : public DummyDiracDetWithoutMW
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{
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public:
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DummyDiracDetWithMW(const std::string& class_name, std::unique_ptr<SPOSet>&& spos, int first, int last)
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: DummyDiracDetWithoutMW(getClassName(), std::move(spos), first, last)
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{}
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void mw_evalGrad(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list,
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const RefVectorWithLeader<ParticleSet>& p_list,
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const int iat,
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std::vector<GradType>& grad_now) const override
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{
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for (auto& grad : grad_now)
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{
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grad[0] = 321.;
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grad[1] = 654.;
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grad[2] = 987.;
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}
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}
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void mw_evalGradWithSpin(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list,
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const RefVectorWithLeader<ParticleSet>& p_list,
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const int iat,
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std::vector<GradType>& grad_now,
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std::vector<ComplexType>& spingrad_now) const override
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{
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for (auto& grad : grad_now)
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{
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grad[0] = 0.321;
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grad[1] = 0.654;
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grad[2] = 0.987;
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}
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for (auto& spingrad : spingrad_now)
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spingrad = ComplexType(0.2, 0.1);
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}
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void mw_ratioGrad(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list,
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const RefVectorWithLeader<ParticleSet>& p_list,
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int iat,
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std::vector<PsiValue>& ratios,
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std::vector<GradType>& grad_new) const override
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{
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for (auto& grad : grad_new)
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{
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grad[0] = 321.;
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grad[1] = 654.;
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grad[2] = 987.;
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}
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}
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void mw_ratioGradWithSpin(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list,
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const RefVectorWithLeader<ParticleSet>& p_list,
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int iat,
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std::vector<PsiValue>& ratios,
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std::vector<GradType>& grad_new,
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std::vector<ComplexType>& spingrad_new) const override
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{
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for (auto& grad : grad_new)
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{
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grad[0] = 0.321;
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grad[1] = 0.654;
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grad[2] = 0.987;
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}
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for (auto& spingrad : spingrad_new)
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spingrad = ComplexType(0.2, 0.1);
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}
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};
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TEST_CASE("SlaterDet mw_ APIs", "[wavefunction]")
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{
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Communicate* comm = OHMMS::Controller;
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auto particle_pool = MinimalParticlePool::make_O2_spinor(comm);
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auto& elec0 = *(particle_pool).getParticleSet("e");
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auto& elec1 = *(particle_pool).getParticleSet("e");
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RefVectorWithLeader<ParticleSet> p_list(elec0, {elec0, elec1});
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std::unique_ptr<ConstantSPOSet> spo_ptr0 = std::make_unique<ConstantSPOSet>("dummySPO", 3, 3);
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std::unique_ptr<ConstantSPOSet> spo_ptr1 = std::make_unique<ConstantSPOSet>("dummySPO", 3, 3);
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//Right now, DiracDeterminantBatched has mw_ WithSpin APIs but DiracDeterminant does not.
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//We want to add a test to make sure Slater determinant chooses the mw_ implementation if it has it.
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// First, do without mw_ APIs
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{
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std::unique_ptr<DiracDeterminantBase> det_ptr0 =
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std::make_unique<DummyDiracDetWithoutMW>("dummy", std::move(spo_ptr0), 0, 12);
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std::unique_ptr<DiracDeterminantBase> det_ptr1 =
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std::make_unique<DummyDiracDetWithoutMW>("dummy", std::move(spo_ptr1), 0, 12);
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std::vector<std::unique_ptr<DiracDeterminantBase>> dirac_dets0;
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dirac_dets0.push_back(std::move(det_ptr0));
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std::vector<std::unique_ptr<DiracDeterminantBase>> dirac_dets1;
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dirac_dets1.push_back(std::move(det_ptr1));
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SlaterDet slaterdet0(elec0, std::move(dirac_dets0));
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SlaterDet slaterdet1(elec0, std::move(dirac_dets1));
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RefVectorWithLeader<WaveFunctionComponent> sd_list(slaterdet0, {slaterdet0, slaterdet1});
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ResourceCollection sd_res("test_sd_res");
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slaterdet0.createResource(sd_res);
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ResourceCollectionTeamLock<WaveFunctionComponent> mw_sd_lock(sd_res, sd_list);
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std::vector<SPOSet::GradType> grads(2);
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std::vector<WaveFunctionComponent::PsiValue> ratios(2);
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std::vector<SPOSet::ComplexType> spingrads(2);
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slaterdet0.mw_evalGrad(sd_list, p_list, 0, grads);
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for (auto grad : grads)
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{
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CHECK(grad[0] == ValueApprox(123.));
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CHECK(grad[1] == ValueApprox(456.));
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CHECK(grad[2] == ValueApprox(789.));
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}
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slaterdet0.mw_evalGradWithSpin(sd_list, p_list, 0, grads, spingrads);
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for (auto grad : grads)
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{
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CHECK(grad[0] == ValueApprox(0.123));
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CHECK(grad[1] == ValueApprox(0.456));
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CHECK(grad[2] == ValueApprox(0.789));
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}
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for (auto sgrad : spingrads)
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CHECK(sgrad == ComplexApprox(SPOSet::ComplexType(0.1, 0.2)));
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slaterdet0.mw_ratioGrad(sd_list, p_list, 0, ratios, grads);
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for (auto grad : grads)
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{
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CHECK(grad[0] == ValueApprox(123.));
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CHECK(grad[1] == ValueApprox(456.));
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CHECK(grad[2] == ValueApprox(789.));
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}
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slaterdet0.mw_ratioGradWithSpin(sd_list, p_list, 0, ratios, grads, spingrads);
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for (auto grad : grads)
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{
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CHECK(grad[0] == ValueApprox(0.123));
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CHECK(grad[1] == ValueApprox(0.456));
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CHECK(grad[2] == ValueApprox(0.789));
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}
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for (auto sgrad : spingrads)
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CHECK(sgrad == ComplexApprox(SPOSet::ComplexType(0.1, 0.2)));
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}
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//Now do with MW
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{
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std::unique_ptr<DiracDeterminantBase> det_ptr0 =
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std::make_unique<DummyDiracDetWithMW>("dummy", std::move(spo_ptr0), 0, 12);
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std::unique_ptr<DiracDeterminantBase> det_ptr1 =
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std::make_unique<DummyDiracDetWithMW>("dummy", std::move(spo_ptr1), 0, 12);
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std::vector<std::unique_ptr<DiracDeterminantBase>> dirac_dets0;
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dirac_dets0.push_back(std::move(det_ptr0));
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std::vector<std::unique_ptr<DiracDeterminantBase>> dirac_dets1;
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dirac_dets1.push_back(std::move(det_ptr1));
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SlaterDet slaterdet0(elec0, std::move(dirac_dets0));
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SlaterDet slaterdet1(elec1, std::move(dirac_dets1));
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RefVectorWithLeader<WaveFunctionComponent> sd_list(slaterdet0, {slaterdet0, slaterdet1});
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ResourceCollection sd_res("test_sd_res");
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slaterdet0.createResource(sd_res);
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ResourceCollectionTeamLock<WaveFunctionComponent> mw_sd_lock(sd_res, sd_list);
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std::vector<SPOSet::GradType> grads(2);
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std::vector<WaveFunctionComponent::PsiValue> ratios(2);
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std::vector<SPOSet::ComplexType> spingrads(2);
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slaterdet0.mw_evalGrad(sd_list, p_list, 0, grads);
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for (auto grad : grads)
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{
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CHECK(grad[0] == ValueApprox(321.));
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CHECK(grad[1] == ValueApprox(654.));
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CHECK(grad[2] == ValueApprox(987.));
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}
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slaterdet0.mw_evalGradWithSpin(sd_list, p_list, 0, grads, spingrads);
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for (auto grad : grads)
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{
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CHECK(grad[0] == ValueApprox(0.321));
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CHECK(grad[1] == ValueApprox(0.654));
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CHECK(grad[2] == ValueApprox(0.987));
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}
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for (auto sgrad : spingrads)
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CHECK(sgrad == ComplexApprox(SPOSet::ComplexType(0.2, 0.1)));
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slaterdet0.mw_ratioGrad(sd_list, p_list, 0, ratios, grads);
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for (auto grad : grads)
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{
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CHECK(grad[0] == ValueApprox(321.));
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CHECK(grad[1] == ValueApprox(654.));
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CHECK(grad[2] == ValueApprox(987.));
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}
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slaterdet0.mw_ratioGradWithSpin(sd_list, p_list, 0, ratios, grads, spingrads);
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for (auto grad : grads)
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{
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CHECK(grad[0] == ValueApprox(0.321));
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CHECK(grad[1] == ValueApprox(0.654));
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CHECK(grad[2] == ValueApprox(0.987));
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}
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for (auto sgrad : spingrads)
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CHECK(sgrad == ComplexApprox(SPOSet::ComplexType(0.2, 0.1)));
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}
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}
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} // namespace qmcplusplus
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@ -371,7 +371,7 @@ TEST_CASE("TrialWaveFunction_diamondC_1x1x1", "[wavefunction]")
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#endif
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}
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#ifdef QMC_COMPLEX
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#if defined(QMC_COMPLEX) && !defined(ENABLE_CUDA)
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/** This test is intended to catch a bug that was found in the batched code
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* when using spinors and jastrows. The issue came about because WFCs that don't
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* contribute to the spin gradient end up going back to the normal mw_evalGrad
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