WaveFunctionTester.h

Go to the documentation of this file.

//////////////////////////////////////////////////////////////////////////////////////
// This file is distributed under the University of Illinois/NCSA Open Source License.
// See LICENSE file in top directory for details.
//
// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
//
// File developed by: Ken Esler, kpesler@gmail.com, University of Illinois at Urbana-Champaign
//                    Miguel Morales, moralessilva2@llnl.gov, Lawrence Livermore National Laboratory
//                    Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign
//                    Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign
//                    Mark Dewing, markdewing@gmail.com, University of Illinois at Urbana-Champaign
//                    Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory
//
// File created by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign
//////////////////////////////////////////////////////////////////////////////////////


#ifndef QMCPLUSPLUS_WAVEFUNCTIONTEST_H
#define QMCPLUSPLUS_WAVEFUNCTIONTEST_H

#include "QMCDrivers/QMCDriver.h"
#include "Particle/ParticleSetPool.h"
namespace qmcplusplus
{
/** Information for output of relative error in wavefunction derivatives
  vs. finite difference delta.
*/
class FiniteDiffErrData : public QMCTraits
{
public:
  FiniteDiffErrData();
  bool put(xmlNodePtr q);

  int particleIndex;
  int gradientComponentIndex;
  std::string outputFile;
};

/** Test the correctness of TrialWaveFunction for the values,
    gradients and laplacians
*/
class WaveFunctionTester : public QMCDriver
{
public:
  /// type definition
  using LogValue = WaveFunctionComponent::LogValue;

  /// Constructor.
  WaveFunctionTester(const ProjectData& project_data,
                     MCWalkerConfiguration& w,
                     TrialWaveFunction& psi,
                     QMCHamiltonian& h,
                     ParticleSetPool& ptclPool,
                     Communicate* comm);

  ~WaveFunctionTester() override;

  bool run() override;
  bool put(xmlNodePtr q) override;

private:
  ParticleSetPool& PtclPool;
  ParticleSet::ParticlePos deltaR;
  std::string checkRatio, checkClone, checkHamPbyP, sourceName, wftricks, checkEloc;
  std::string checkBasic, checkRatioV;
  xmlNodePtr myNode;
  double deltaParam;
  double toleranceParam;
  bool outputDeltaVsError;
  bool checkSlaterDet; // flag to perform determinant-resolved test of SlaterDet
  std::string checkSlaterDetOption;
  FiniteDiffErrData DeltaVsError;

  /// Copy Constructor (disabled)
  WaveFunctionTester(const WaveFunctionTester&) = delete;
  /// Copy Operator (disabled)
  WaveFunctionTester& operator=(const WaveFunctionTester&) = delete;

  /** basic tests for G and L */
  void runBasicTest();
  /** the basic ratios check */
  void runRatioTest();
  void runRatioTest2();
  /** test ratios with virtual moves */
  void runRatioV();
  /** test clone implementations of new wavefunctions and operators */
  void runCloneTest();
  void runDerivTest();
  void runDerivNLPPTest();
  void runDerivCloneTest();
  void runGradSourceTest();
  void runZeroVarianceTest();
  void runNodePlot();
  void printEloc();

  // compute numerical gradient and laplacian
  void computeNumericalGrad(RealType delta, ParticleSet::ParticleGradient& G_fd, ParticleSet::ParticleLaplacian& L_fd);

  bool checkGradients(int lower_iat,
                      int upper_iat,
                      ParticleSet::ParticleGradient& G,
                      ParticleSet::ParticleLaplacian& L,
                      ParticleSet::ParticleGradient& G_fd,
                      ParticleSet::ParticleLaplacian& L_fd,
                      std::stringstream& log,
                      int indent = 0);

  bool checkGradientAtConfiguration(MCWalkerConfiguration::Walker_t* W1, std::stringstream& fail_log, bool& ignore);

  QMCRunType getRunType() override { return QMCRunType::WF_TEST; }
  //vector<RealType> Mv3(std::vector<std::vector<RealType> >& M, std::vector<RealType>& v);

  std::ofstream fout;
  const size_t ndim;
};
} // namespace qmcplusplus
#endif