mirror of https://github.com/QMCPACK/qmcpack.git
Reduce header entanglement.
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@ -19,7 +19,8 @@
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#include "QMCHamiltonians/QMCHamiltonian.h"
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#include "Particle/WalkerSetRef.h"
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#include "Particle/DistanceTableData.h"
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#include "QMCHamiltonians/NonLocalECPComponent.h"
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#include "QMCWaveFunctions/TrialWaveFunction.h"
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#include "QMCHamiltonians/NonLocalECPotential.h"
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#include "Utilities/NewTimer.h"
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#ifdef QMC_CUDA
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#include "Particle/MCWalkerConfiguration.h"
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@ -782,6 +783,33 @@ void QMCHamiltonian::setRandomGenerator(RandomGenerator_t* rng)
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nlpp_ptr->setRandomGenerator(rng);
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}
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void QMCHamiltonian::setNonLocalMoves(xmlNodePtr cur)
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{
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if (nlpp_ptr != nullptr)
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nlpp_ptr->setNonLocalMoves(cur);
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}
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void QMCHamiltonian::setNonLocalMoves(const std::string& non_local_move_option,
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const double tau,
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const double alpha,
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const double gamma)
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{
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if (nlpp_ptr != nullptr)
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nlpp_ptr->setNonLocalMoves(non_local_move_option,
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tau,
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alpha,
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gamma);
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}
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int QMCHamiltonian::makeNonLocalMoves(ParticleSet& P)
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{
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if (nlpp_ptr == nullptr)
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return 0;
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else
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return nlpp_ptr->makeNonLocalMovesPbyP(P);
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}
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std::vector<int> QMCHamiltonian::flex_makeNonLocalMoves(RefVector<QMCHamiltonian>& h_list,
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RefVector<ParticleSet>& p_list)
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{
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@ -21,7 +21,6 @@
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#define QMCPLUSPLUS_HAMILTONIAN_H
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#include "Configuration.h"
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#include <QMCHamiltonians/OperatorBase.h>
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#include "QMCHamiltonians/NonLocalECPotential.h"
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#if !defined(REMOVE_TRACEMANAGER)
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#include <Estimators/TraceManager.h>
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#endif
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@ -31,6 +30,7 @@ namespace qmcplusplus
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class MCWalkerConfiguration;
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class NewTimer;
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class HamiltonianFactory;
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class NonLocalECPotential;
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/** Collection of Local Energy Operators
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*
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@ -270,34 +270,18 @@ public:
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/** set non local moves options
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* @param cur the xml input
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*/
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void setNonLocalMoves(xmlNodePtr cur)
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{
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if (nlpp_ptr != nullptr)
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nlpp_ptr->setNonLocalMoves(cur);
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}
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void setNonLocalMoves(xmlNodePtr cur);
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void setNonLocalMoves(const std::string& non_local_move_option,
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const double tau,
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const double alpha,
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const double gamma)
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{
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if (nlpp_ptr != nullptr)
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nlpp_ptr->setNonLocalMoves(non_local_move_option,
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tau,
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alpha,
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gamma);
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}
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const double gamma);
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/** make non local moves
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* @param P particle set
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* @return the number of accepted moves
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*/
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int makeNonLocalMoves(ParticleSet& P)
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{
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if (nlpp_ptr == nullptr)
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return 0;
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else
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return nlpp_ptr->makeNonLocalMovesPbyP(P);
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}
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int makeNonLocalMoves(ParticleSet& P);
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static std::vector<int> flex_makeNonLocalMoves(RefVector<QMCHamiltonian>& h_list, RefVector<ParticleSet>& p_list);
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/** evaluate energy
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