Inheritance diagram for QMCCostFunctionTest:

Collaboration diagram for QMCCostFunctionTest:

Public Member Functions
	QMCCostFunctionTest (MCWalkerConfiguration &w, TrialWaveFunction &psi, QMCHamiltonian &h, Communicate *c)

void	resetPsi (bool final_reset=false) override
	reset the wavefunction More...

Return_rt	fillOverlapHamiltonianMatrices (Matrix< Return_rt > &Left, Matrix< Return_rt > &Right) override

void	getConfigurations (const std::string &aroot) override

void	checkConfigurations (EngineHandle &handle) override

EffectiveWeight	correlatedSampling (bool needGrad=true) override
	run correlated sampling return effective walkers ( w_i)^2/(Nw * w^2_i) More...

void	callUpdateXmlNodes ()

void	printXml ()

xmlDocPtr	getDoc ()

Public Member Functions inherited from QMCCostFunctionBase
	QMCCostFunctionBase (ParticleSet &w, TrialWaveFunction &psi, QMCHamiltonian &h, Communicate *comm)
	Constructor. More...

	~QMCCostFunctionBase () override
	Destructor. More...

bool	put (xmlNodePtr cur)
	process xml node More...

void	resetCostFunction (std::vector< xmlNodePtr > &cset)

Return_rt &	Params (int i) override
	assign optimization parameter i More...

Return_t	Params (int i) const override
	return optimization parameter i More...

int	getType (int i) const

Return_rt	Cost (bool needGrad=true) override
	return the cost value for CGMinimization More...

Return_rt	computedCost ()
	return the cost value for CGMinimization More...

void	printEstimates ()

void	GradCost (std::vector< Return_rt > &PGradient, const std::vector< Return_rt > &PM, Return_rt FiniteDiff=0) override
	return the gradient of cost value for CGMinimization More...

int	getNumParams () const override
	return the number of optimizable parameters More...

int	getNumSamples () const
	return the global number of samples More...

void	setNumSamples (int newNumSamples)

void	getParameterTypes (std::vector< int > &types) const

void	Report () override
	dump the current parameters and other report More...

void	reportParameters ()
	report parameters at the end More...

void	reportParametersH5 ()
	report parameters in HDF5 at the end More...

int	getReportCounter () const
	return the counter which keeps track of optimization steps More...

void	setWaveFunctionNode (xmlNodePtr cur)

void	setTargetEnergy (Return_rt et)

void	setRootName (const std::string &aroot)

void	setStream (std::ostream *os)

void	addCoefficients (xmlXPathContextPtr acontext, const char *cname)
	add coefficient or coefficients More...

void	printCJParams (xmlNodePtr cur, std::string &rname)

void	addCJParams (xmlXPathContextPtr acontext, const char *cname)

void	setRng (RefVector< RandomBase< FullPrecRealType >> r)

bool	getneedGrads () const

void	setneedGrads (bool tf)

void	setDMC ()

std::string	getParamName (int i) const override

const opt_variables_type &	getOptVariables () const

Return_rt	getVariance () const
	return variance after checkConfigurations More...

Public Member Functions inherited from MPIObjectBase
	MPIObjectBase (Communicate *c)
	constructor with communicator More...

int	rank () const
	return the rank of the communicator More...

int	getGroupID () const
	return the group id of the communicator More...

Communicate *	getCommunicator () const
	return myComm More...

Communicate &	getCommRef () const
	return a TEMPORARY reference to Communicate More...

mpi_comm_type	getMPI () const
	return MPI communicator if one wants to use MPI directly More...

bool	is_manager () const
	return true if the rank == 0 More...

const std::string &	getName () const
	return the name More...

void	setName (const std::string &aname)

Additional Inherited Members
Public Types inherited from QMCCostFunctionBase
enum	FieldIndex_OPT { LOGPSI_FIXED = 0, LOGPSI_FREE = 1, ENERGY_TOT = 2, ENERGY_FIXED = 3, ENERGY_NEW = 4, REWEIGHT = 5 }

enum	SumIndex_OPT { SUM_E_BARE = 0, SUM_ESQ_BARE, SUM_ABSE_BARE, SUM_E_WGT, SUM_ESQ_WGT, SUM_ABSE_WGT, SUM_WGT, SUM_WGTSQ, SUM_INDEX_SIZE }

using	EffectiveWeight = QMCTraits::QTFull::RealType

using	FullPrecRealType = QMCTraits::FullPrecRealType

Public Types inherited from MPIObjectBase
using	mpi_comm_type = Communicate::mpi_comm_type

Public Attributes inherited from QMCCostFunctionBase
bool	reportH5
	Save opt parameters to HDF5. More...

bool	CI_Opt

std::string	newh5
	Path and name of the HDF5 prefix where CI coeffs are saved. More...

Protected Types inherited from QMCCostFunctionBase
using	ParticleGradient = ParticleSet::ParticleGradient
	Saved derivative properties and Hderivative properties of all the walkers. More...

using	ParticleLaplacian = ParticleSet::ParticleLaplacian

Protected Member Functions inherited from QMCCostFunctionBase
bool	checkParameters ()
	Apply constraints on the optimizables. More...

void	updateXmlNodes ()

bool	isEffectiveWeightValid (EffectiveWeight effective_weight) const
	check the validity of the effective weight calculated by correlatedSampling More...

UniqueOptObjRefs	extractOptimizableObjects (TrialWaveFunction &psi) const
	survey all the optimizable objects More...

void	resetOptimizableObjects (TrialWaveFunction &psi, const opt_variables_type &opt_variables) const

Protected Attributes inherited from QMCCostFunctionBase
ParticleSet &	W
	Particle set. More...

TrialWaveFunction &	Psi
	Trial function. More...

QMCHamiltonian &	H
	Hamiltonian. More...

bool	Write2OneXml
	if true, do not write the *.opt.#.xml More...

int	PowerE
	\|E-E_T\|^PowerE is used for the cost function More...

int	NumCostCalls
	number of times cost function evaluated More...

int	NumSamples
	global number of samples to use in correlated sampling More...

int	NumOptimizables
	total number of optimizable variables More...

int	ReportCounter
	counter for output More...

Return_rt	w_en
	weights for energy and variance in the cost function More...

Return_rt	w_var

Return_rt	w_abs

Return_rt	w_w

Return_rt	CostValue
	value of the cost function More...

Return_rt	Etarget
	target energy More...

Return_rt	EtargetEff
	real target energy with the Correlation Factor More...

Return_rt	MinNumWalkers
	fraction of the number of walkers below which the costfunction becomes invalid More...

Return_rt	MaxWeight
	maximum weight beyond which the weight is set to 1 More...

Return_rt	curAvg
	current Average More...

Return_rt	curVar
	current Variance More...

Return_rt	curAvg_w
	current weighted average (correlated sampling) More...

Return_rt	curVar_w
	current weighted variance (correlated sampling) More...

Return_rt	curVar_abs
	current variance of SUM_ABSE_WGT/SUM_WGT More...

Return_rt	w_beta

Return_rt	vmc_or_dmc

bool	needGrads

std::string	targetExcitedStr
	whether we are targeting an excited state More...

bool	targetExcited
	whether we are targeting an excited state More...

double	omega_shift
	the shift to use when targeting an excited state More...

opt_variables_type	OptVariables
	list of optimizables More...

opt_variables_type	OptVariablesForPsi
	full list of optimizables More...

opt_variables_type	InitVariables

std::vector< TinyVector< int, 2 > >	equalVarMap
	index mapping for <equal> constraints More...

std::vector< TinyVector< int, 2 > >	negateVarMap
	index mapping for <negate> constraints More...

std::ostream *	msg_stream
	stream to which progress is sent More...

xmlNodePtr	m_wfPtr
	xml node to be dumped More...

xmlDocPtr	m_doc_out
	document node to be dumped More...

std::map< std::string, xmlNodePtr >	paramNodes
	parameters to be updated` More...

std::map< std::string, xmlNodePtr >	coeffNodes
	coefficients to be updated More...

std::map< std::string, std::pair< xmlNodePtr, std::string > >	attribNodes
	attributes to be updated More...

std::string	RootName
	string for the file root More...

UPtrVector< RandomBase< FullPrecRealType > >	RngSaved
	Random number generators. More...

std::vector< RandomBase< FullPrecRealType > * >	MoverRng

std::vector< std::string >	variational_subset_names
	optimized parameter names More...

std::vector< Return_rt >	SumValue
	Sum of energies and weights for averages. More...

Matrix< Return_rt >	Records
	Saved properties of all the walkers. More...

std::vector< ParticleGradient * >	dLogPsi
	Fixed Gradients , $\nabla\ln\Psi$ , components. More...

std::vector< ParticleLaplacian * >	d2LogPsi
	Fixed Laplacian , $\nabla^2\ln\Psi$ , components. More...

std::unique_ptr< std::ostream >	debug_stream
	stream for debug More...

bool	do_override_output
	Flag on whether the variational parameter override is output to the new wavefunction. More...

Protected Attributes inherited from MPIObjectBase
Communicate *	myComm
	pointer to Communicate More...

std::string	ClassName
	class Name More...

std::string	myName
	name of the object More...

Detailed Description

Definition at line 20 of file test_QMCCostFunctionBase.cpp.

Constructor & Destructor Documentation

◆ QMCCostFunctionTest()

QMCCostFunctionTest	(	MCWalkerConfiguration &	w,
		TrialWaveFunction &	psi,
		QMCHamiltonian &	h,
		Communicate *	c
	)

inline

Definition at line 23 of file test_QMCCostFunctionBase.cpp.

24 : QMCCostFunctionBase(w, psi, h, c)

25 {}

qmcplusplus::QMCCostFunctionBase::QMCCostFunctionBase

QMCCostFunctionBase(ParticleSet &w, TrialWaveFunction &psi, QMCHamiltonian &h, Communicate *comm)

Constructor.

Definition: QMCCostFunctionBase.cpp:33

Member Function Documentation

◆ callUpdateXmlNodes()

void callUpdateXmlNodes ( )

inline

Definition at line 33 of file test_QMCCostFunctionBase.cpp.

References QMCCostFunctionBase::do_override_output, and QMCCostFunctionBase::updateXmlNodes().

Referenced by qmcplusplus::TEST_CASE().

   {
     do_override_output = true;
     updateXmlNodes();
   }

◆ checkConfigurations()

void checkConfigurations ( EngineHandle & handle )

inlineoverridevirtual

Implements QMCCostFunctionBase.

Definition at line 30 of file test_QMCCostFunctionBase.cpp.

30 {}

◆ correlatedSampling()

EffectiveWeight correlatedSampling ( bool needGrad = true )

inlineoverridevirtual

run correlated sampling return effective walkers ( w_i)^2/(Nw * w^2_i)

Implements QMCCostFunctionBase.

Definition at line 31 of file test_QMCCostFunctionBase.cpp.

31 { return 0; }

◆ fillOverlapHamiltonianMatrices()

Return_rt fillOverlapHamiltonianMatrices	(	Matrix< Return_rt > &	Left,
		Matrix< Return_rt > &	Right
	)

inlineoverridevirtual

Implements QMCCostFunctionBase.

Definition at line 28 of file test_QMCCostFunctionBase.cpp.

28 { return 0; }

◆ getConfigurations()

void getConfigurations ( const std::string & aroot )

inlineoverridevirtual

Implements QMCCostFunctionBase.

Definition at line 29 of file test_QMCCostFunctionBase.cpp.

29 {}

◆ getDoc()

xmlDocPtr getDoc ( )

inline

Definition at line 50 of file test_QMCCostFunctionBase.cpp.

References QMCCostFunctionBase::m_doc_out.

Referenced by qmcplusplus::TEST_CASE().

50 { return m_doc_out; }

qmcplusplus::QMCCostFunctionBase::m_doc_out

xmlDocPtr m_doc_out

document node to be dumped

Definition: QMCCostFunctionBase.h:263

◆ printXml()

void printXml ( )

inline

Definition at line 40 of file test_QMCCostFunctionBase.cpp.

References QMCCostFunctionBase::m_doc_out.

   {
     char* buf;
     int out_buflen;
     xmlDocDumpFormatMemory(m_doc_out, (xmlChar**)&buf, &out_buflen, 1);
     std::cout << "XML buffer length = " << out_buflen << std::endl;
     std::cout << "XML: " << std::endl << buf << std::endl;
     xmlFree(buf);
   }

◆ resetPsi()

void resetPsi ( bool final_reset = false )

inlineoverridevirtual

reset the wavefunction

Implements QMCCostFunctionBase.

Definition at line 27 of file test_QMCCostFunctionBase.cpp.

27 {}

The documentation for this class was generated from the following file:

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCDrivers/tests/test_QMCCostFunctionBase.cpp

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ QMCCostFunctionTest()

Member Function Documentation

◆ callUpdateXmlNodes()

◆ checkConfigurations()

◆ correlatedSampling()

◆ fillOverlapHamiltonianMatrices()

◆ getConfigurations()

◆ getDoc()

◆ printXml()

◆ resetPsi()