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QMCPACK
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Public Member Functions | |
ForwardWalking () | |
constructor More... | |
~ForwardWalking () override | |
destructor More... | |
std::string | getClassName () const override |
return class name More... | |
void | resetTargetParticleSet (ParticleSet &P) override |
Reset the data with the target ParticleSet. More... | |
Return_t | rejectedMove (ParticleSet &P) override |
TODO: add docs. More... | |
Return_t | calculate (ParticleSet &P) |
Return_t | evaluate (ParticleSet &P) override |
Evaluate the local energy contribution of this component. More... | |
bool | put (xmlNodePtr cur) override |
Read the input parameter. More... | |
bool | putSpecial (xmlNodePtr cur, QMCHamiltonian &h, ParticleSet &P) |
rename it to avoid conflicts with put More... | |
bool | get (std::ostream &os) const override |
write about the class More... | |
std::unique_ptr< OperatorBase > | makeClone (ParticleSet &qp, TrialWaveFunction &psi) final |
void | addObservables (PropertySetType &plist) |
void | addObservables (PropertySetType &plist, BufferType &collectables) override |
named values to the property list Default implementaton uses addValue(plist_) More... | |
void | setObservables (PropertySetType &plist) override |
Set the values evaluated by this object to plist Default implementation is to assign Value which is updated by evaluate function using my_index_. More... | |
void | setParticlePropertyList (PropertySetType &plist, int offset) override |
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OperatorBase () | |
Construct a new Operator Base object Default and unique empty constructor. More... | |
virtual | ~OperatorBase ()=default |
virtual bool | dependsOnWaveFunction () const |
return true if this operator depends on a wavefunction More... | |
std::bitset< 8 > & | getUpdateMode () noexcept |
get update_mode_ reference More... | |
Return_t | getValue () const noexcept |
get a copy of value_ More... | |
std::string | getName () const noexcept |
getter a copy of my_name_, rvalue small string optimization More... | |
void | setName (const std::string name) noexcept |
Set my_name member, uses small string optimization (pass by value) More... | |
TraceRequest & | getRequest () noexcept |
Get request_ member. More... | |
virtual void | registerObservables (std::vector< ObservableHelper > &h5desc, hdf_archive &file) const |
add to observable descriptor for hdf5 The default implementation is to register a scalar for this->value_ More... | |
virtual void | registerCollectables (std::vector< ObservableHelper > &h5desc, hdf_archive &file) const |
virtual void | setHistories (Walker_t &ThisWalker) |
virtual Return_t | evaluateDeterministic (ParticleSet &P) |
Evaluate the local energy contribution of this component, deterministically based on current state. More... | |
virtual void | mw_evaluate (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list) const |
Evaluate the contribution of this component of multiple walkers. More... | |
virtual void | mw_evaluatePerParticle (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< ListenerVector< RealType >> &listeners, const std::vector< ListenerVector< RealType >> &listeners_ions) const |
Evaluate the contribution of this component of multiple walkers per particle and report to registerd listeners from objects in Estimators. More... | |
virtual void | mw_evaluateWithParameterDerivatives (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< ParticleSet > &p_list, const opt_variables_type &optvars, const RecordArray< ValueType > &dlogpsi, RecordArray< ValueType > &dhpsioverpsi) const |
TODO: add docs. More... | |
virtual Return_t | evaluateWithToperator (ParticleSet &P) |
Evaluate the local energy contribution of this component with Toperators updated if requested. More... | |
virtual void | mw_evaluateWithToperator (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list) const |
Evaluate the contribution of this component of multiple walkers. More... | |
virtual void | mw_evaluatePerParticleWithToperator (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< ListenerVector< RealType >> &listeners, const std::vector< ListenerVector< RealType >> &listeners_ions) const |
Evaluate the contribution of this component of multiple walkers per particle and report to registerd listeners from objects in Estimators. More... | |
virtual Return_t | evaluateValueAndDerivatives (ParticleSet &P, const opt_variables_type &optvars, const Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi) |
Evaluate value and derivatives wrt the optimizables. More... | |
virtual Return_t | evaluateWithIonDerivs (ParticleSet &P, ParticleSet &ions, TrialWaveFunction &psi, ParticleSet::ParticlePos &hf_term, ParticleSet::ParticlePos &pulay_term) |
Evaluate contribution to local energy and derivatives w.r.t ionic coordinates from OperatorBase. More... | |
virtual Return_t | evaluateWithIonDerivsDeterministic (ParticleSet &P, ParticleSet &ions, TrialWaveFunction &psi, ParticleSet::ParticlePos &hf_term, ParticleSet::ParticlePos &pulay_term) |
Evaluate contribution to local energy and derivatives w.r.t ionic coordinates from OperatorBase. More... | |
virtual void | evaluateOneBodyOpMatrix (ParticleSet &P, const TWFFastDerivWrapper &psi, std::vector< ValueMatrix > &B) |
Evaluate "B" matrix for observable. More... | |
virtual void | evaluateOneBodyOpMatrixForceDeriv (ParticleSet &P, ParticleSet &source, const TWFFastDerivWrapper &psi, const int iat, std::vector< std::vector< ValueMatrix >> &Bforce) |
Evaluate "dB/dR" matrices for observable. More... | |
virtual void | updateSource (ParticleSet &s) |
Update data associated with a particleset. More... | |
virtual Return_t | getEnsembleAverage () |
Return an average value by collective operation. More... | |
virtual void | createResource (ResourceCollection &collection) const |
Initialize a shared resource and hand it to a collection. More... | |
virtual void | acquireResource (ResourceCollection &collection, const RefVectorWithLeader< OperatorBase > &o_list) const |
Acquire a shared resource from a collection. More... | |
virtual void | releaseResource (ResourceCollection &collection, const RefVectorWithLeader< OperatorBase > &o_list) const |
Return a shared resource to a collection. More... | |
virtual void | setRandomGenerator (RandomBase< FullPrecRealType > *rng) |
Set the Random Generator object TODO: add docs. More... | |
virtual void | add2Hamiltonian (ParticleSet &qp, TrialWaveFunction &psi, QMCHamiltonian &targetH) |
TODO: add docs. More... | |
virtual void | getRequiredTraces (TraceManager &tm) |
TODO: add docs. More... | |
virtual void | informOfPerParticleListener () |
bool | isClassical () const noexcept |
bool | isQuantum () const noexcept |
bool | isClassicalClassical () const noexcept |
bool | isQuantumClassical () const noexcept |
bool | isQuantumQuantum () const noexcept |
bool | getMode (const int i) const noexcept |
Return the mode i. More... | |
bool | isNonLocal () const noexcept |
TODO: add docs. More... | |
bool | hasListener () const noexcept |
void | contributeTraceQuantities () |
Make trace quantities available. More... | |
void | checkoutTraceQuantities (TraceManager &tm) |
Checkout trace arrays Derived classes must guard individual checkouts using request info. More... | |
void | collectScalarTraces () |
Collect scalar trace data. More... | |
void | deleteTraceQuantities () |
delete trace arrays More... | |
Private Attributes | |
std::vector< int > | h_ids_ |
std::vector< int > | p_ids_ |
std::vector< std::vector< int > > | walker_lengths_ |
std::vector< RealType > | values_ |
std::vector< std::string > | names_ |
int | nobservables_ |
int | nvalues_ |
int | first_hamiltonian_ |
Additional Inherited Members | |
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enum | EnergyDomains { KINETIC = 0, POTENTIAL, NO_ENERGY_DOMAIN } |
enum to denote energy domain of operators More... | |
enum | QuantumDomains { NO_QUANTUM_DOMAIN = 0, CLASSICAL, QUANTUM, CLASSICAL_CLASSICAL, QUANTUM_CLASSICAL, QUANTUM_QUANTUM } |
enum | { PRIMARY = 0, OPTIMIZABLE = 1, RATIOUPDATE = 2, PHYSICAL = 3, COLLECTABLE = 4, NONLOCAL = 5 } |
enum for update_mode More... | |
using | Return_t = FullPrecRealType |
type of return value of evaluate More... | |
using | ValueMatrix = SPOSet::ValueMatrix |
For fast derivative evaluation. More... | |
using | GradMatrix = SPOSet::GradMatrix |
using | BufferType = ParticleSet::Buffer_t |
typedef for the serialized buffer More... | |
using | Walker_t = ParticleSet::Walker_t |
typedef for the walker More... | |
using | ParticleScalar = ParticleSet::Scalar_t |
typedef for the ParticleScalar More... | |
using | SPOMap = SPOSet::SPOMap |
typedef for SPOMap More... | |
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enum | { DIM = OHMMS_DIM, DIM_VGL = OHMMS_DIM + 2 } |
using | QTBase = QMCTypes< OHMMS_PRECISION, DIM > |
using | QTFull = QMCTypes< OHMMS_PRECISION_FULL, DIM > |
using | RealType = QTBase::RealType |
using | ComplexType = QTBase::ComplexType |
using | ValueType = QTBase::ValueType |
using | PosType = QTBase::PosType |
using | GradType = QTBase::GradType |
using | TensorType = QTBase::TensorType |
using | IndexType = OHMMS_INDEXTYPE |
define other types More... | |
using | FullPrecRealType = QTFull::RealType |
using | FullPrecValueType = QTFull::ValueType |
using | PropertySetType = RecordNamedProperty< FullPrecRealType > |
define PropertyList_t More... | |
using | PtclGrpIndexes = std::vector< std::pair< int, int > > |
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virtual void | contributeScalarQuantities () |
virtual void | checkoutScalarQuantities (TraceManager &tm) |
virtual void | collectScalarQuantities () |
virtual void | deleteScalarQuantities () |
virtual void | contributeParticleQuantities () |
virtual void | checkoutParticleQuantities (TraceManager &tm) |
virtual void | deleteParticleQuantities () |
virtual void | setComputeForces (bool compute) |
void | setEnergyDomain (EnergyDomains edomain) |
Set the Energy Domain. More... | |
void | setQuantumDomain (QuantumDomains qdomain) |
set quantum domain More... | |
void | oneBodyQuantumDomain (const ParticleSet &P) |
set quantum domain for one-body operator More... | |
void | twoBodyQuantumDomain (const ParticleSet &P) |
set quantum domain for two-body operator More... | |
void | twoBodyQuantumDomain (const ParticleSet &P1, const ParticleSet &P2) |
set quantum domain for two-body operator More... | |
void | addValue (PropertySetType &plist) |
named values to the property list More... | |
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std::bitset< 8 > | update_mode_ |
set the current update mode More... | |
Return_t | value_ |
current value More... | |
std::string | name_ |
name of this object More... | |
TraceRequest | request_ |
whether traces are being collected More... | |
int | my_index_ |
starting index of this object More... | |
Return_t | new_value_ |
a new value for a proposed move More... | |
Walker_t * | t_walker_ |
reference to the current walker More... | |
bool | streaming_particles_ |
bool | have_required_traces_ |
Definition at line 26 of file ForwardWalking.h.
ForwardWalking | ( | ) |
constructor
Definition at line 27 of file ForwardWalking.cpp.
References OperatorBase::OPTIMIZABLE, and OperatorBase::update_mode_.
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overridedefault |
destructor
void addObservables | ( | PropertySetType & | plist | ) |
Definition at line 202 of file ForwardWalking.cpp.
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overridevirtual |
named values to the property list Default implementaton uses addValue(plist_)
plist | RecordNameProperty |
collectables | Observables that are accumulated by evaluate |
Reimplemented from OperatorBase.
Definition at line 207 of file ForwardWalking.cpp.
References RecordNamedProperty< T >::add(), qmcplusplus::app_log(), OperatorBase::my_index_, ForwardWalking::names_, ForwardWalking::nobservables_, RecordNamedProperty< T >::size(), and ForwardWalking::walker_lengths_.
ForwardWalking::Return_t calculate | ( | ParticleSet & | P | ) |
Definition at line 44 of file ForwardWalking.cpp.
References copy(), ForwardWalking::first_hamiltonian_, Walker< t_traits, p_traits >::getPropertyBase(), OperatorBase::my_index_, ForwardWalking::nobservables_, ForwardWalking::p_ids_, Walker< t_traits, p_traits >::PHindex, Walker< t_traits, p_traits >::PropertyHistory, OperatorBase::t_walker_, ForwardWalking::values_, and ForwardWalking::walker_lengths_.
Referenced by ForwardWalking::evaluate(), and ForwardWalking::rejectedMove().
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overridevirtual |
Evaluate the local energy contribution of this component.
P | input configuration containing N particles |
Implements OperatorBase.
Definition at line 65 of file ForwardWalking.cpp.
References Walker< t_traits, p_traits >::addPropertyHistoryPoint(), ForwardWalking::calculate(), ForwardWalking::h_ids_, ForwardWalking::nobservables_, ForwardWalking::p_ids_, ParticleSet::PropertyList, and OperatorBase::t_walker_.
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overridevirtual |
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inlineoverridevirtual |
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finalvirtual |
Implements OperatorBase.
Definition at line 196 of file ForwardWalking.cpp.
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overridevirtual |
Read the input parameter.
cur | xml node for a OperatorBase object |
Implements OperatorBase.
Definition at line 73 of file ForwardWalking.cpp.
bool putSpecial | ( | xmlNodePtr | cur, |
QMCHamiltonian & | h, | ||
ParticleSet & | P | ||
) |
rename it to avoid conflicts with put
Definition at line 75 of file ForwardWalking.cpp.
References OhmmsAttributeSet::add(), ParticleSet::addPropertyHistory(), APP_ABORT, qmcplusplus::app_log(), ForwardWalking::first_hamiltonian_, QMCHamiltonian::getObservable(), QMCHamiltonian::getObservableName(), ForwardWalking::h_ids_, RecordNamedProperty< T >::Names, ForwardWalking::names_, ForwardWalking::nobservables_, ForwardWalking::nvalues_, ForwardWalking::p_ids_, ParticleSet::PropertyList, OhmmsAttributeSet::put(), QMCHamiltonian::sizeOfObservables(), QMCHamiltonian::startIndex(), ForwardWalking::values_, and ForwardWalking::walker_lengths_.
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overridevirtual |
TODO: add docs.
P |
Reimplemented from OperatorBase.
Definition at line 31 of file ForwardWalking.cpp.
References Walker< t_traits, p_traits >::addPropertyHistoryPoint(), ForwardWalking::calculate(), ForwardWalking::nobservables_, ForwardWalking::p_ids_, Walker< t_traits, p_traits >::PHindex, Walker< t_traits, p_traits >::PropertyHistory, OperatorBase::t_walker_, and ForwardWalking::walker_lengths_.
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inlineoverridevirtual |
Reset the data with the target ParticleSet.
P | new target ParticleSet |
Implements OperatorBase.
Definition at line 38 of file ForwardWalking.h.
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overridevirtual |
Set the values evaluated by this object to plist Default implementation is to assign Value which is updated by evaluate function using my_index_.
plist | RecordNameProperty |
Reimplemented from OperatorBase.
Definition at line 221 of file ForwardWalking.cpp.
References RecordNamedProperty< T >::begin(), copy(), OperatorBase::my_index_, and ForwardWalking::values_.
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overridevirtual |
Reimplemented from OperatorBase.
Definition at line 226 of file ForwardWalking.cpp.
References RecordNamedProperty< T >::begin(), copy(), OperatorBase::my_index_, and ForwardWalking::values_.
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private |
Definition at line 71 of file ForwardWalking.h.
Referenced by ForwardWalking::calculate(), and ForwardWalking::putSpecial().
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private |
Definition at line 64 of file ForwardWalking.h.
Referenced by ForwardWalking::evaluate(), and ForwardWalking::putSpecial().
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private |
Definition at line 68 of file ForwardWalking.h.
Referenced by ForwardWalking::addObservables(), and ForwardWalking::putSpecial().
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private |
Definition at line 69 of file ForwardWalking.h.
Referenced by ForwardWalking::addObservables(), ForwardWalking::calculate(), ForwardWalking::evaluate(), ForwardWalking::putSpecial(), and ForwardWalking::rejectedMove().
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private |
Definition at line 70 of file ForwardWalking.h.
Referenced by ForwardWalking::putSpecial().
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private |
Definition at line 65 of file ForwardWalking.h.
Referenced by ForwardWalking::calculate(), ForwardWalking::evaluate(), ForwardWalking::putSpecial(), and ForwardWalking::rejectedMove().
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private |
Definition at line 67 of file ForwardWalking.h.
Referenced by ForwardWalking::calculate(), ForwardWalking::putSpecial(), ForwardWalking::setObservables(), and ForwardWalking::setParticlePropertyList().
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private |
Definition at line 66 of file ForwardWalking.h.
Referenced by ForwardWalking::addObservables(), ForwardWalking::calculate(), ForwardWalking::putSpecial(), and ForwardWalking::rejectedMove().