Per crowd Estimator for OneBodyDensityMatrices aka 1RDM DensityMatrices1B. More...

Inheritance diagram for OneBodyDensityMatrices:

Collaboration diagram for OneBodyDensityMatrices:

Classes
struct	OneBodyDensityMatrixTimers

Public Types
enum	Sampling { VOLUME_BASED, METROPOLIS, NO_SAMPLING }

using	Value = QMCTraits::ValueType

using	FullPrecValue = QMCTraits::FullPrecValueType

using	Real = RealAlias< Value >

using	FullPrecReal = RealAlias< FullPrecValue >

using	Grad = TinyVector< Value, OHMMS_DIM >

using	Lattice = PtclOnLatticeTraits::ParticleLayout

using	Position = QMCTraits::PosType

using	Evaluator = OneBodyDensityMatricesInput::Evaluator

using	Integrator = OneBodyDensityMatricesInput::Integrator

using	SPOMap = SPOSet::SPOMap

Public Types inherited from OperatorEstBase
using	QMCT = QMCTraits

using	FullPrecRealType = QMCT::FullPrecRealType

using	MCPWalker = Walker< QMCTraits, PtclOnLatticeTraits >

using	Data = std::vector< QMCT::RealType >

Private Attributes
OneBodyDensityMatricesInput	input_

Lattice	lattice_

SpeciesSet	species_

CompositeSPOSet	basis_functions_

Vector< Value >	basis_values_

Vector< Value >	basis_norms_

Vector< Grad >	basis_gradients_

Vector< Value >	basis_laplacians_

Vector< Value >	basis_spin_gradients_

std::vector< Position >	rsamples_

std::vector< Real >	ssamples_

Vector< Real >	samples_weights_

int	basis_size_

std::vector< int >	species_sizes_

std::vector< std::string >	species_names_


size_t	samples_
	More...

Sampling	sampling_
	Sampling method, this derived values in input_. More...

Position	center_
	If not defined in OBDMI taken from lattice_. More...

Position	rcorner_
	with respect to center_ using lattice_; More...

Real	volume_

bool	periodic_


std::vector< Value >	psi_ratios_
	, ' . More...

std::vector< Matrix< Value > >	Phi_NB_
	row major per sample workspaces More...

std::vector< Matrix< Value > >	Psi_NM_
	ratio per particle per sample size: particles * samples vector is over species each matrix row: particle col: sample More...

std::vector< Matrix< Value > >	Phi_Psi_NB_

std::vector< Matrix< Value > >	N_BB_

Matrix< Value >	Phi_MB_
	basis_values_ at each r of rsamples_ row: sample col: basis_value size: samples * basis_size More...

int	nmoves_ = 0
	More...

int	naccepted_ = 0
	number of accepted samples More...

Real	acceptance_ratio_ = 0.0
	running acceptance ratio over all samples More...

int	ind_dims_ [OHMMS_DIM]

bool	warmed_up_ = false

Real	metric_ = 1.0
	}@ More...

Position	rpcur_
	current position – As long Positions are TinyVectors they are intialized to zero vectors More...

Position	dpcur_
	current drift More...

Real	rhocur_ = 0.0
	current density More...

Real	spcur_ = 0.0
	spin related variables More...

Real	dspcur_ = 0.0

const bool	is_spinor_

OneBodyDensityMatrixTimers	timers_

template<typename T >
class	testing::OneBodyDensityMatricesTests

	OneBodyDensityMatrices (OneBodyDensityMatricesInput &&obdmi, const Lattice &lattice, const SpeciesSet &species, const SPOMap &spomap, const ParticleSet &pset_target)
	Standard Constructor Call this to make a new OBDM this is what you should be calling. More...

	OneBodyDensityMatrices (const OneBodyDensityMatrices &obdm, DataLocality dl)
	Constructor used when spawing crowd clones needs to be public so std::make_unique can call it. More...

std::unique_ptr< OperatorEstBase >	spawnCrowdClone () const override

void	accumulate (const RefVector< MCPWalker > &walkers, const RefVector< ParticleSet > &psets, const RefVector< TrialWaveFunction > &wfns, const RefVector< QMCHamiltonian > &hams, RandomBase< FullPrecReal > &rng) override

void	startBlock (int steps) override

void	registerOperatorEstimator (hdf_archive &file) override
	create and tie OperatorEstimator's observable_helper hdf5 wrapper to stat.h5 file More...

	OneBodyDensityMatrices (const OneBodyDensityMatrices &obdm)=default
	Default copy constructor. More...

void	implAccumulate (const RefVector< MCPWalker > &walkers, const RefVector< ParticleSet > &psets, const RefVector< TrialWaveFunction > &wfns, RandomBase< FullPrecReal > &rng)
	Unfortunate design RandomGenerator type aliasing and virtual inheritance requires this for testing. More...

size_t	calcFullDataSize (size_t basis_size, int num_species)

void	normalizeBasis (ParticleSet &pset_target)

void	report (const std::string &pad="")

void	evaluateMatrix (ParticleSet &pset_target, TrialWaveFunction &psi_target, const MCPWalker &walker, RandomBase< FullPrecReal > &rng)

void	generateSamples (const Real weight, ParticleSet &pset_target, RandomBase< FullPrecReal > &rng, int steps=0)
	Dispatch method to difference methods of generating samples. More...

void	generateUniformGrid (RandomBase< FullPrecReal > &rng)

void	generateUniformSamples (RandomBase< FullPrecReal > &rng)

void	generateDensitySamples (bool save, int steps, RandomBase< FullPrecReal > &rng, ParticleSet &pset_target)
	generate samples for density integration More...

void	generateDensitySamplesWithSpin (bool save, int steps, RandomBase< FullPrecReal > &rng, ParticleSet &pset_target)
	same as above, but with spin variables included More...

void	generateSampleRatios (ParticleSet &pset_target, TrialWaveFunction &psi_target, std::vector< Matrix< Value >> &Psi_nm)

Position	diffuse (const Real sqt, RandomBase< FullPrecReal > &rng)
	produce a position difference vector from timestep More...

Real	diffuseSpin (const Real sqt, RandomBase< FullPrecReal > &rng)
	spin diffusion More...

void	calcDensity (const Position &r, Real &dens, ParticleSet &pset_target)
	calculate density based on r More...

void	calcDensityWithSpin (const Position &r, const Real &s, Real &dens, ParticleSet &pset_target)
	same as above, but with spin move More...

void	calcDensityDrift (const Position &r, Real &dens, Position &drift, ParticleSet &pset_target)
	calculate density and drift bashed on r More...

void	calcDensityDriftWithSpin (const Position &r, const Real &s, Real &dens, Position &drift, Real &sdrift, ParticleSet &pset_target)
	same as above, but with spin move More...

void	generateSampleBasis (Matrix< Value > &Phi_mb, ParticleSet &pset_target, TrialWaveFunction &psi_target)
	set Phi_mp to basis vaules per sample sideeffects: More...

void	generateParticleBasis (ParticleSet &pset_target, std::vector< Matrix< Value >> &phi_nb)
	set phi_nb to basis values per target particleset particle sideeffects: More...

void	updateBasis (const Position &r, ParticleSet &pset_target)
	basis set updates More...

void	updateBasisWithSpin (const Position &r, const Real &s, ParticleSet &pset_target)
	basis set updates with spin More...

void	updateBasisD012 (const Position &r, ParticleSet &pset_target)
	evaluates vgl on basis_functions_ for r sideeffects: More...

void	updateBasisD012WithSpin (const Position &r, const Real &s, ParticleSet &pset_target)
	same as above, but includes spin gradients More...

void	warmupSampling (ParticleSet &pset_target, RandomBase< FullPrecReal > &rng)
	does some warmup sampling i.e. More...

Additional Inherited Members
Public Member Functions inherited from OperatorEstBase
	OperatorEstBase (DataLocality dl)
	constructor More...

	OperatorEstBase (const OperatorEstBase &oth)
	Shallow copy constructor! This alows us to keep the default copy constructors for derived classes which is quite useful to the spawnCrowdClone design. More...

virtual	~OperatorEstBase ()=default
	virtual destructor More...

virtual void	accumulate (const RefVector< MCPWalker > &walkers, const RefVector< ParticleSet > &psets, const RefVector< TrialWaveFunction > &wfns, const RefVector< QMCHamiltonian > &hams, RandomBase< FullPrecRealType > &rng)=0
	Accumulate whatever it is you are accumulating with respect to walkers. More...

virtual void	collect (const RefVector< OperatorEstBase > &oebs)
	Reduce estimator result data from crowds to rank. More...

virtual void	normalize (QMCT::RealType invToWgt)

std::vector< QMCT::RealType > &	get_data ()

void	write (hdf_archive &file)
	Write to previously registered observable_helper hdf5 wrapper. More...

void	zero ()
	zero data appropriately for the DataLocality More...

QMCT::FullPrecRealType	get_walkers_weight () const
	Return the total walker weight for this block. More...

const std::string &	get_my_name () const

virtual void	registerListeners (QMCHamiltonian &ham_leader)
	Register 0-many listeners with a leading QMCHamiltonian instance i.e. More...

bool	isListenerRequired ()

DataLocality	get_data_locality () const

Protected Attributes inherited from OperatorEstBase
DataLocality	data_locality_
	locality for accumulation of estimator data. More...

std::string	my_name_
	name of this object – only used for debugging and h5 output More...

QMCT::FullPrecRealType	walkers_weight_

std::vector< ObservableHelper >	h5desc_

Data	data_

bool	requires_listener_ = false

Detailed Description

Per crowd Estimator for OneBodyDensityMatrices aka 1RDM DensityMatrices1B.

Todo:

most matrices are written to by incrementing a single vector index into their memory. This isn't compatible with aligned rows and ignores much less error prone accessing that Matrix supplys. Fix it.

functions favor output arguments or state updates over return values, simplify.

Definition at line 45 of file OneBodyDensityMatrices.h.

Member Typedef Documentation

◆ Evaluator

using Evaluator = OneBodyDensityMatricesInput::Evaluator

Definition at line 56 of file OneBodyDensityMatrices.h.

◆ FullPrecReal

using FullPrecReal = RealAlias<FullPrecValue>

Definition at line 51 of file OneBodyDensityMatrices.h.

◆ FullPrecValue

using FullPrecValue = QMCTraits::FullPrecValueType

Definition at line 49 of file OneBodyDensityMatrices.h.

◆ Grad

using Grad = TinyVector<Value, OHMMS_DIM>

Definition at line 52 of file OneBodyDensityMatrices.h.

◆ Integrator

using Integrator = OneBodyDensityMatricesInput::Integrator

Definition at line 57 of file OneBodyDensityMatrices.h.

◆ Lattice

using Lattice = PtclOnLatticeTraits::ParticleLayout

Definition at line 53 of file OneBodyDensityMatrices.h.

◆ Position

using Position = QMCTraits::PosType

Definition at line 54 of file OneBodyDensityMatrices.h.

◆ Real

using Real = RealAlias<Value>

Definition at line 50 of file OneBodyDensityMatrices.h.

◆ SPOMap

using SPOMap = SPOSet::SPOMap

Definition at line 58 of file OneBodyDensityMatrices.h.

◆ Value

using Value = QMCTraits::ValueType

Definition at line 48 of file OneBodyDensityMatrices.h.

Member Enumeration Documentation

◆ Sampling

enum Sampling

strong

Enumerator
VOLUME_BASED
METROPOLIS
NO_SAMPLING

Definition at line 60 of file OneBodyDensityMatrices.h.

   {
     VOLUME_BASED,
     METROPOLIS,
     NO_SAMPLING
   };

Constructor & Destructor Documentation

◆ OneBodyDensityMatrices() [1/3]

OneBodyDensityMatrices	(	OneBodyDensityMatricesInput &&	obdmi,
		const Lattice &	lattice,
		const SpeciesSet &	species,
		const SPOMap &	spomap,
		const ParticleSet &	pset_target
	)

Standard Constructor Call this to make a new OBDM this is what you should be calling.

Definition at line 30 of file OneBodyDensityMatrices.cpp.

     : OperatorEstBase(DataLocality::crowd),
       input_(obdmi),
       lattice_(lattice),
       species_(species),
       basis_functions_("OneBodyDensityMatrices::basis"),
       is_spinor_(pset_target.isSpinor()),
       timers_("OneBodyDensityMatrix")
 {
   my_name_ = "OneBodyDensityMatrices";
   lattice_.reset();
 
   if (input_.get_corner_defined())
   {
     rcorner_ = input_.get_corner();
     center_  = rcorner_ + input_.get_scale() * lattice_.Center;
   }
   else
   {
     if (input_.get_center_defined())
       center_ = input_.get_center();
     else
       center_ = lattice_.Center;
     rcorner_ = center_ - input_.get_scale() * lattice_.Center;
   }
 
   volume_   = lattice_.Volume * std::exp(OHMMS_DIM * std::log(input_.get_scale()));
   periodic_ = lattice_.SuperCellEnum != SUPERCELL_OPEN;
 
   // Here we discover sampling is derived (this may belong in input class)
   switch (input_.get_integrator())
   {
   case Integrator::UNIFORM_GRID:
     sampling_    = Sampling::VOLUME_BASED;
     samples_     = pow(input_.get_points(), OHMMS_DIM);
     metric_      = volume_ / samples_;
     ind_dims_[0] = pow(input_.get_points(), OHMMS_DIM - 1);
     for (int d = 1; d < OHMMS_DIM; ++d)
       ind_dims_[d] = ind_dims_[d - 1] / input_.get_points();
     break;
   case Integrator::UNIFORM:
     sampling_ = Sampling::VOLUME_BASED;
     samples_  = input_.get_samples();
     metric_   = volume_ / samples_;
     break;
   case Integrator::DENSITY:
     sampling_ = Sampling::METROPOLIS;
     samples_  = input_.get_samples();
     metric_   = 1.0 / samples_;
     break;
   }
   rsamples_.resize(samples_);
   if (is_spinor_)
     ssamples_.resize(samples_);
 
   if (is_spinor_ && sampling_ != Sampling::METROPOLIS)
     throw UniformCommunicateError("OneBodyDensityMatrices::OneBodyDensityMatrices only density sampling implemented "
                                   "for calculations using spinors");
 
 
   // get the sposets that form the basis
   auto& sposets = input_.get_basis_sets();
 
   for (int i = 0; i < sposets.size(); ++i)
   {
     auto spo_it = spomap.find(sposets[i]);
     if (spo_it == spomap.end())
       throw UniformCommunicateError("OneBodyDensityMatrices::OneBodyDensityMatrices sposet " + sposets[i] +
                                     " does not exist.");
     basis_functions_.add(spo_it->second->makeClone());
   }
   basis_size_ = basis_functions_.size();
 
   if (basis_size_ < 1)
     throw UniformCommunicateError("OneBodyDensityMatrices::OneBodyDensityMatrices basis_size must be greater than one");
 
   int nspecies = species.size();
   if (!species_.hasAttribute("membersize"))
     throw UniformCommunicateError("OneBodyDensityMatrices::OneBodyDensityMatrices error: Species set does not have the "
                                   "required attribute 'membersize'");
   int isize = species.getAttribute("membersize");
   // We have the count per species at least a fundamental as the  total particles.
   // the sum of species membersize and total particles should be an invariant.
   int nparticles = 0;
   for (int s = 0; s < nspecies; ++s)
     nparticles += species(isize, s);
   for (int s = 0; s < nspecies; ++s)
     species_sizes_.push_back(species(isize, s));
   for (int s = 0; s < nspecies; ++s)
     species_names_.push_back(species.speciesName[s]);
 
   basis_values_.resize(basis_size_);
   basis_norms_.resize(basis_size_);
 
   Real bn_standard = 1.0;
   if (input_.get_volume_normalized())
     bn_standard = 1.0 / std::sqrt(volume_);
   for (int i = 0; i < basis_size_; ++i)
     basis_norms_[i] = bn_standard;
 
   samples_weights_.resize(samples_);
   psi_ratios_.resize(nparticles);
 
   if (input_.get_evaluator() == Evaluator::MATRIX)
   {
     Phi_MB_.resize(samples_, basis_size_);
     Phi_NB_.reserve(nspecies);
     Psi_NM_.reserve(nspecies);
     Phi_Psi_NB_.reserve(nspecies);
     N_BB_.reserve(nspecies);
     for (int s = 0; s < nspecies; ++s)
     {
       int specs_size = species_sizes_[s];
       Phi_NB_.emplace_back(specs_size, basis_size_);
       Psi_NM_.emplace_back(specs_size, samples_);
       Phi_Psi_NB_.emplace_back(specs_size, basis_size_);
       N_BB_.emplace_back(basis_size_, basis_size_);
     }
   }
 
   if (sampling_ == Sampling::METROPOLIS)
   {
     basis_gradients_.resize(basis_size_);
     basis_laplacians_.resize(basis_size_);
     if (is_spinor_)
       basis_spin_gradients_.resize(basis_size_);
   }
 
   // so if the input is not normalized, normalize it.
   // with respect to what?
   if (!input_.get_normalized())
   {
     //Since the following is not a const method we copy particle set
     ParticleSet pset_temp(pset_target);
     normalizeBasis(pset_temp);
   }
 
   data_.resize(calcFullDataSize(basis_size_, species_.size()), 0.0);
 }

◆ OneBodyDensityMatrices() [2/3]

OneBodyDensityMatrices	(	const OneBodyDensityMatrices &	obdm,
		DataLocality	dl
	)

Constructor used when spawing crowd clones needs to be public so std::make_unique can call it.

Do not use directly unless you've really thought it through.

Definition at line 174 of file OneBodyDensityMatrices.cpp.

References OperatorEstBase::data_locality_.

     : OneBodyDensityMatrices(obdm)
 {
   data_locality_ = dl;
 }

◆ OneBodyDensityMatrices() [3/3]

OneBodyDensityMatrices ( const OneBodyDensityMatrices & obdm )

privatedefault

Default copy constructor.

Instances of this estimator is assume to be thread scope, i.e. never called by more than one thread at a time. note the OperatorEstBase copy constructor does not copy or even allocate data_

Member Function Documentation

◆ accumulate()

void accumulate	(	const RefVector< MCPWalker > &	walkers,
		const RefVector< ParticleSet > &	psets,
		const RefVector< TrialWaveFunction > &	wfns,
		const RefVector< QMCHamiltonian > &	hams,
		RandomBase< FullPrecReal > &	rng
	)

override

Definition at line 529 of file OneBodyDensityMatrices.cpp.

References OneBodyDensityMatrices::implAccumulate(), and qmcplusplus::hdf::walkers.

 {
   implAccumulate(walkers, psets, wfns, rng);
 }

◆ calcDensity()

void calcDensity	(	const Position &	r,
		Real &	dens,
		ParticleSet &	pset_target
	)

inlineprivate

calculate density based on r

Parameters

[in]	r	position
[out]	dens	density

called by generateDensitySamples to get trial dens. also called by test_derivatives. sideeffects:

updateBasis is called

Definition at line 457 of file OneBodyDensityMatrices.cpp.

References qmcplusplus::abs(), OneBodyDensityMatrices::basis_size_, OneBodyDensityMatrices::basis_values_, qmcplusplus::conj(), qmcplusplus::pset_target, and OneBodyDensityMatrices::updateBasis().

Referenced by OneBodyDensityMatrices::generateDensitySamples().

 {
   updateBasis(r, pset_target);
   dens = 0.0;
   for (int i = 0; i < basis_size_; ++i)
   {
     Value b = basis_values_[i];
     dens += std::abs(qmcplusplus::conj(b) * b);
   }
   dens /= basis_size_;
 }

◆ calcDensityDrift()

void calcDensityDrift	(	const Position &	r,
		Real &	dens,
		Position &	drift,
		ParticleSet &	pset_target
	)

private

calculate density and drift bashed on r

Parameters

[in]	r	position
[out]	dens	density
[out]	drift	drift

called by warmupSamples to get an initial drift and density. called by generateDensitySamples to get trial drift and trial dens. also called by test_derivatives. sideeffects:

updateBasisD012 is called

Definition at line 484 of file OneBodyDensityMatrices.cpp.

References qmcplusplus::abs(), OneBodyDensityMatrices::basis_gradients_, OneBodyDensityMatrices::basis_size_, OneBodyDensityMatrices::basis_values_, qmcplusplus::conj(), OneBodyDensityMatricesInput::get_timestep(), OneBodyDensityMatrices::input_, OHMMS_DIM, qmcplusplus::pset_target, and OneBodyDensityMatrices::updateBasisD012().

Referenced by OneBodyDensityMatrices::generateDensitySamples(), and OneBodyDensityMatrices::warmupSampling().

 {
   updateBasisD012(r, pset_target);
   dens  = 0.0;
   drift = 0.0;
   for (int i = 0; i < basis_size_; ++i)
   {
     const Grad& bg = basis_gradients_[i];
     Value b        = basis_values_[i];
     Value bc       = qmcplusplus::conj(b);
     dens += std::abs(bc * b);
     for (int d = 0; d < OHMMS_DIM; ++d)
       drift[d] += std::real(bc * bg[d]);
   }
   drift *= input_.get_timestep() / dens;
   dens /= basis_size_;
 }

◆ calcDensityDriftWithSpin()

void calcDensityDriftWithSpin	(	const Position &	r,
		const Real &	s,
		Real &	dens,
		Position &	drift,
		Real &	sdrift,
		ParticleSet &	pset_target
	)

private

same as above, but with spin move

Definition at line 502 of file OneBodyDensityMatrices.cpp.

References qmcplusplus::abs(), OneBodyDensityMatrices::basis_gradients_, OneBodyDensityMatrices::basis_size_, OneBodyDensityMatrices::basis_spin_gradients_, OneBodyDensityMatrices::basis_values_, qmcplusplus::conj(), OneBodyDensityMatricesInput::get_timestep(), OneBodyDensityMatrices::input_, OHMMS_DIM, qmcplusplus::pset_target, qmcplusplus::Units::time::s, and OneBodyDensityMatrices::updateBasisD012WithSpin().

Referenced by OneBodyDensityMatrices::generateDensitySamplesWithSpin(), and OneBodyDensityMatrices::warmupSampling().

 {
   updateBasisD012WithSpin(r, s, pset_target);
   dens   = 0.0;
   drift  = 0.0;
   sdrift = 0.0;
   for (int i = 0; i < basis_size_; ++i)
   {
     const Grad& bg   = basis_gradients_[i];
     const Value& bsg = basis_spin_gradients_[i];
     Value b          = basis_values_[i];
     Value bc         = qmcplusplus::conj(b);
     dens += std::abs(bc * b);
     for (int d = 0; d < OHMMS_DIM; ++d)
       drift[d] += std::real(bc * bg[d]);
     sdrift += std::real(bc * bsg);
   }
   drift *= input_.get_timestep() / dens;
   sdrift *= input_.get_timestep() / dens;
   dens /= basis_size_;
 }

◆ calcDensityWithSpin()

void calcDensityWithSpin	(	const Position &	r,
		const Real &	s,
		Real &	dens,
		ParticleSet &	pset_target
	)

inlineprivate

same as above, but with spin move

Definition at line 469 of file OneBodyDensityMatrices.cpp.

References qmcplusplus::abs(), OneBodyDensityMatrices::basis_size_, OneBodyDensityMatrices::basis_values_, qmcplusplus::conj(), qmcplusplus::pset_target, qmcplusplus::Units::time::s, and OneBodyDensityMatrices::updateBasisWithSpin().

Referenced by OneBodyDensityMatrices::generateDensitySamplesWithSpin().

 {
   updateBasisWithSpin(r, s, pset_target);
   dens = 0.0;
   for (int i = 0; i < basis_size_; ++i)
   {
     Value b = basis_values_[i];
     dens += std::abs(qmcplusplus::conj(b) * b);
   }
   dens /= basis_size_;
 }

◆ calcFullDataSize()

size_t calcFullDataSize	(	size_t	basis_size,
		int	num_species
	)

private

Definition at line 198 of file OneBodyDensityMatrices.cpp.

Referenced by OneBodyDensityMatrices::OneBodyDensityMatrices().

 {
   if constexpr (IsComplex_t<Value>::value)
     return 2 * basis_size * basis_size * nspecies;
   else
     return basis_size * basis_size * nspecies;
 }

◆ diffuse()

OneBodyDensityMatrices::Position diffuse	(	const Real	sqt,
		RandomBase< FullPrecReal > &	rng
	)

private

produce a position difference vector from timestep

Definition at line 441 of file OneBodyDensityMatrices.cpp.

References qmcplusplus::assignGaussRand(), and OHMMS_DIM.

Referenced by OneBodyDensityMatrices::generateDensitySamples(), OneBodyDensityMatrices::generateDensitySamplesWithSpin(), and OneBodyDensityMatrices::warmupSampling().

 {
   Position diff;
   assignGaussRand(&diff[0], OHMMS_DIM, rng);
   diff *= sqt;
   return diff;
 }

◆ diffuseSpin()

OneBodyDensityMatrices::Real diffuseSpin	(	const Real	sqt,
		RandomBase< FullPrecReal > &	rng
	)

private

spin diffusion

Definition at line 449 of file OneBodyDensityMatrices.cpp.

References qmcplusplus::assignGaussRand().

Referenced by OneBodyDensityMatrices::generateDensitySamplesWithSpin(), and OneBodyDensityMatrices::warmupSampling().

 {
   Real diff;
   assignGaussRand(&diff, 1, rng);
   diff *= sqt;
   return diff;
 }

◆ evaluateMatrix()

void evaluateMatrix	(	ParticleSet &	pset_target,
		TrialWaveFunction &	psi_target,
		const MCPWalker &	walker,
		RandomBase< FullPrecReal > &	rng
	)

private

Definition at line 550 of file OneBodyDensityMatrices.cpp.

Referenced by OneBodyDensityMatrices::implAccumulate(), and OneBodyDensityMatricesTests< T >::testEvaluateMatrix().

 {
   //perform warmup sampling the first time
   warmupSampling(pset_target, rng);
   // get weight and single particle energy trace data
   Real weight = walker.Weight * metric_;
 
   // compute sample positions (monte carlo or deterministic)
   generateSamples(weight, pset_target, rng);
   // compute basis and wavefunction ratio values in matrix form
   generateSampleBasis(Phi_MB_, pset_target, psi_target);  // basis           : samples   x basis_size
   generateSampleRatios(pset_target, psi_target, Psi_NM_); // conj(Psi ratio) : particles x samples
   generateParticleBasis(pset_target, Phi_NB_);            // conj(basis)     : particles x basis_size
 
   // \todo separate testable and optimizable block, should be function
   // perform integration via matrix products
   {
     ScopedTimer local_timer(timers_.matrix_products_timer);
     for (int s = 0; s < species_.size(); ++s)
     {
       Matrix<Value>& Psi_nm     = Psi_NM_[s];
       Matrix<Value>& Phi_Psi_nb = Phi_Psi_NB_[s];
       Matrix<Value>& Phi_nb     = Phi_NB_[s];
       diag_product(Psi_nm, samples_weights_, Psi_nm);
       product(Psi_nm, Phi_MB_, Phi_Psi_nb);      // ratio*basis : particles x basis_size
       product_AtB(Phi_nb, Phi_Psi_nb, N_BB_[s]); // conj(basis)^T*ratio*basis : basis_size^2
     }
   }
   // accumulate data for this walker
   {
     ScopedTimer local_timer(timers_.accumulate_timer);
     const int basis_size_sq = basis_size_ * basis_size_;
     int ij                  = 0;
     for (int s = 0; s < species_.size(); ++s)
     {
       //int ij=nindex; // for testing
       const Matrix<Value>& NDM = N_BB_[s];
       for (int n = 0; n < basis_size_sq; ++n)
       {
         Value val = NDM(n);
         data_[ij] += real(val);
         ij++;
 #if defined(QMC_COMPLEX)
         data_[ij] += imag(val);
         ij++;
 #endif
       }
     }
   }
 }

◆ generateDensitySamples()

void generateDensitySamples	(	bool	save,
		int	steps,
		RandomBase< FullPrecReal > &	rng,
		ParticleSet &	pset_target
	)

inlineprivate

generate samples for density integration

Parameters

[in]	save	if false throw out the samples
[in]	steps	actually the number of samples which are basically steps.
[in]	rng	random generator
[in]	pset_target	will be returned to its initial state but is mutated.

sideeffects:

Definition at line 311 of file OneBodyDensityMatrices.cpp.

Referenced by OneBodyDensityMatrices::generateSamples().

 {
   const auto timestep = input_.get_timestep();
   Real sqt            = std::sqrt(timestep);
   Real ot             = 1.0 / timestep;
   Position r          = rpcur_;  //current position
   Position d          = dpcur_;  //current drift
   Real rho            = rhocur_; //current density
   for (int s = 0; s < steps; ++s)
   {
     nmoves_++;
     Position rp;                       // trial pos
     Position dp;                       // trial drift
     Position ds;                       // drift sum
     Real rhop;                         // trial density
     Real ratio;                        // dens ratio
     Real Pacc;                         // acc prob
     Position diff = diffuse(sqt, rng); // get diffusion
     if (input_.get_use_drift())
     {
       rp = r + diff + d;                                                  //update trial position
       calcDensityDrift(rp, rhop, dp, pset_target);                        //get trial drift and density
       ratio = rhop / rho;                                                 //density ratio
       ds    = dp + d;                                                     //drift sum
       Pacc  = ratio * std::exp(-ot * (dot(diff, ds) + .5 * dot(ds, ds))); //acceptance probability
     }
     else
     {
       rp = r + diff;                      //update trial position
       calcDensity(rp, rhop, pset_target); //get trial density
       ratio = rhop / rho;                 //density ratio
       Pacc  = ratio;                      //acceptance probability
     }
     if (rng() < Pacc)
     { //accept move
       r   = rp;
       d   = dp;
       rho = rhop;
       naccepted_++;
     }
     if (save)
     {
       rsamples_[s]        = r;
       samples_weights_[s] = 1.0 / rho;
     }
   }
   acceptance_ratio_ = Real(naccepted_) / nmoves_;
 
   if (input_.get_write_acceptance_ratio() && omp_get_thread_num() == 0)
     app_log() << "dm1b  acceptance_ratio = " << acceptance_ratio_ << std::endl;
 
   rpcur_  = r;
   dpcur_  = d;
   rhocur_ = rho;
 }

◆ generateDensitySamplesWithSpin()

void generateDensitySamplesWithSpin	(	bool	save,
		int	steps,
		RandomBase< FullPrecReal > &	rng,
		ParticleSet &	pset_target
	)

inlineprivate

same as above, but with spin variables included

Definition at line 370 of file OneBodyDensityMatrices.cpp.

Referenced by OneBodyDensityMatrices::generateSamples().

 {
   const auto timestep = input_.get_timestep();
   Real sqt            = std::sqrt(timestep);
   Real ot             = 1.0 / timestep;
   Position r          = rpcur_;  //current position
   Position d          = dpcur_;  //current drift
   Real rho            = rhocur_; //current density
   for (int s = 0; s < steps; ++s)
   {
     nmoves_++;
     Position rp;                       // trial pos
     Position dp;                       // trial drift
     Position ds;                       // drift sum
     Real rhop;                         // trial density
     Real ratio;                        // dens ratio
     Real Pacc;                         // acc prob
     Position diff = diffuse(sqt, rng); // get diffusion
 
     //now do spin variables
     Real spinp;                         // trial spin
     Real dspinp = 0;                    // trial spindrifty
     Real sdiff = diffuseSpin(sqt, rng); //spin diffusion
     if (input_.get_use_drift())
     {
       rp    = r + diff + d;                                               //update trial position
       spinp = spcur_ + sdiff + dspcur_;                                   //update trial spin
       calcDensityDriftWithSpin(rp, spinp, rhop, dp, dspinp, pset_target); //get trial drift and density
       ratio   = rhop / rho;                                               //density ratio
       ds      = dp + d;                                                   //drift sum
       auto spin_ds = dspinp + dspcur_;                                    //spin drift sum
       Pacc    = ratio * std::exp(-ot * (dot(diff, ds) + .5 * dot(ds, ds))) *
           std::exp(-ot * (sdiff * spin_ds) + 0.5 * spin_ds * spin_ds); //acceptance probability
     }
     else
     {
       rp    = r + diff;                                  //update trial position
       spinp = spcur_ + sdiff;                            //update trial spin
       calcDensityWithSpin(rp, spinp, rhop, pset_target); //get trial density
       ratio = rhop / rho;                                //density ratio
       Pacc  = ratio;                                     //acceptance probability
     }
     if (rng() < Pacc)
     { //accept move
       r       = rp;
       d       = dp;
       spcur_  = spinp;
       dspcur_ = dspinp;
       rho     = rhop;
       naccepted_++;
     }
     if (save)
     {
       rsamples_[s]        = r;
       samples_weights_[s] = 1.0 / rho;
       ssamples_[s]        = spcur_;
     }
   }
   acceptance_ratio_ = Real(naccepted_) / nmoves_;
 
   if (input_.get_write_acceptance_ratio() && omp_get_thread_num() == 0)
     app_log() << "dm1b  acceptance_ratio = " << acceptance_ratio_ << std::endl;
 
   rpcur_  = r;
   dpcur_  = d;
   rhocur_ = rho;
 }

◆ generateParticleBasis()

void generateParticleBasis	(	ParticleSet &	pset_target,
		std::vector< Matrix< Value >> &	phi_nb
	)

private

set phi_nb to basis values per target particleset particle sideeffects:

updates basis_values_ to last rsample

Definition at line 604 of file OneBodyDensityMatrices.cpp.

Referenced by OneBodyDensityMatrices::evaluateMatrix().

 {
   ScopedTimer local_timer(timers_.gen_particle_basis_timer);
   int p = 0;
   for (int s = 0; s < species_.size(); ++s)
   {
     int nb              = 0;
     Matrix<Value>& P_nb = phi_nb[s];
     for (int n = 0; n < species_sizes_[s]; ++n, ++p)
     {
       if (is_spinor_)
         updateBasisWithSpin(pset_target.R[p], pset_target.spins[p], pset_target);
       else
         updateBasis(pset_target.R[p], pset_target);
       for (int b = 0; b < basis_size_; ++b, ++nb)
         P_nb(nb) = qmcplusplus::conj(basis_values_[b]);
     }
   }
 }

◆ generateSampleBasis()

void generateSampleBasis	(	Matrix< Value > &	Phi_mb,
		ParticleSet &	pset_target,
		TrialWaveFunction &	psi_target
	)

private

set Phi_mp to basis vaules per sample sideeffects:

updates basis_values_ to last rsample

Definition at line 624 of file OneBodyDensityMatrices.cpp.

References OneBodyDensityMatrices::basis_size_, OneBodyDensityMatrices::basis_values_, OneBodyDensityMatrices::OneBodyDensityMatrixTimers::gen_sample_basis_timer, OneBodyDensityMatrices::is_spinor_, qmcplusplus::Units::distance::m, qmcplusplus::pset_target, OneBodyDensityMatrices::rsamples_, OneBodyDensityMatrices::samples_, OneBodyDensityMatrices::ssamples_, OneBodyDensityMatrices::timers_, OneBodyDensityMatrices::updateBasis(), and OneBodyDensityMatrices::updateBasisWithSpin().

Referenced by OneBodyDensityMatrices::evaluateMatrix().

 {
   ScopedTimer local_timer(timers_.gen_sample_basis_timer);
   int mb = 0;
   for (int m = 0; m < samples_; ++m)
   {
     if (is_spinor_)
       updateBasisWithSpin(rsamples_[m], ssamples_[m], pset_target);
     else
       updateBasis(rsamples_[m], pset_target);
     for (int b = 0; b < basis_size_; ++b, ++mb)
       Phi_mb(mb) = basis_values_[b];
   }
 }

◆ generateSampleRatios()

void generateSampleRatios	(	ParticleSet &	pset_target,
		TrialWaveFunction &	psi_target,
		std::vector< Matrix< Value >> &	Psi_nm
	)

private

Definition at line 641 of file OneBodyDensityMatrices.cpp.

Referenced by OneBodyDensityMatrices::evaluateMatrix().

 {
   ScopedTimer local_timer(timers_.gen_sample_ratios_timer);
   for (int m = 0; m < samples_; ++m)
   {
     // get N ratios for the current sample point
     if (!is_spinor_)
     {
       pset_target.makeVirtualMoves(rsamples_[m]);
       psi_target.evaluateRatiosAlltoOne(pset_target, psi_ratios_);
     }
     else
     {
       //note: makeVirtualMoves updates distance tables
       //There is not a corresponding "distance table" for the spins, so we need to brute force this by moving each electron and using makeMoveWithSpin, calcRatio, and rejectMove, and resetPhaseDiff, similar to how NonLocalECP works for evaluating quadrature points without virtual particles
       int p = 0;
       for (int s = 0; s < species_.size(); ++s)
         for (int n = 0; n < species_sizes_[s]; ++n, ++p)
         {
           pset_target.makeMoveWithSpin(p, rsamples_[m] - pset_target.R[p], ssamples_[m] - pset_target.spins[p]);
           psi_ratios_[p] = psi_target.calcRatio(pset_target, p);
           pset_target.rejectMove(p);
           psi_target.resetPhaseDiff();
         }
     }
 
     // collect ratios into per-species matrices
     int p = 0;
     for (int s = 0; s < species_.size(); ++s)
     {
       Matrix<Value>& P_nm = psi_nm[s];
       for (int n = 0; n < species_sizes_[s]; ++n, ++p)
       {
         P_nm(n, m) = qmcplusplus::conj(psi_ratios_[p]);
       }
     }
   }
 }

◆ generateSamples()

void generateSamples	(	const Real	weight,
		ParticleSet &	pset_target,
		RandomBase< FullPrecReal > &	rng,
		int	steps = `0`
	)

private

Dispatch method to difference methods of generating samples.

dispatch determined by Integrator.

Parameters

[in]	weight	of this walker's samples
[in]	pset_target	will be returned to its initial state but is mutated.
[in]	rng	random generator. templated for testing without dependency on app level rng.
[in]	steps	If integrator_ = Integrator::DENSITY steps is a key parameter otherwise ignored. when set to 0 it is reset to samples_ internally

sideeffects:

samples_weights_ are set.
rsamples_ are set. for Density
- update basis_values_, basis_gradients_, basis_laplacians_

Definition at line 208 of file OneBodyDensityMatrices.cpp.

Referenced by OneBodyDensityMatrices::evaluateMatrix(), OneBodyDensityMatricesTests< T >::testGenerateSamples(), and OneBodyDensityMatrices::warmupSampling().

 {
   ScopedTimer local_timer(timers_.gen_samples_timer);
 
   // Steps will always be 0 unless these are samples for warmup which is only for metropolis
   // This is not a clear way to write this
   // \todo rewrite to make algorithm more clears
   bool save = false;
   if (steps == 0)
   {
     save  = true;
     steps = samples_;
   }
 
   switch (input_.get_integrator())
   {
   case Integrator::UNIFORM_GRID:
     generateUniformGrid(rng);
     break;
   case Integrator::UNIFORM:
     generateUniformSamples(rng);
     break;
   case Integrator::DENSITY:
     if (is_spinor_)
       generateDensitySamplesWithSpin(save, steps, rng, pset_target);
     else
       generateDensitySamples(save, steps, rng, pset_target);
     break;
   }
 
   if (save)
   {
     if (sampling_ == Sampling::METROPOLIS)
       samples_weights_ *= weight;
     else
     {
       std::fill(samples_weights_.begin(), samples_weights_.end(), weight);
     }
   }
 
   // optional check
   if (input_.get_rstats() && omp_get_thread_num() == 0)
   {
     Position rmin  = std::numeric_limits<Real>::max();
     Position rmax  = -std::numeric_limits<Real>::max();
     Position rmean = 0.0;
     Position rstd  = 0.0;
     for (int s = 0; s < rsamples_.size(); ++s)
       for (int d = 0; d < OHMMS_DIM; ++d)
       {
         Real rd = rsamples_[s][d];
         rmin[d] = std::min(rmin[d], rd);
         rmax[d] = std::max(rmax[d], rd);
         rmean[d] += rd;
         rstd[d] += rd * rd;
       }
     rmean /= rsamples_.size();
     rstd /= rsamples_.size();
     for (int d = 0; d < OHMMS_DIM; ++d)
       rstd[d] = std::sqrt(rstd[d] - rmean[d] * rmean[d]);
     app_log() << "\nrsamples properties:" << std::endl;
     app_log() << "  rmin  = " << rmin << std::endl;
     app_log() << "  rmax  = " << rmax << std::endl;
     app_log() << "  rmean = " << rmean << std::endl;
     app_log() << "  rstd  = " << rstd << std::endl;
   }
 }

◆ generateUniformGrid()

void generateUniformGrid ( RandomBase< FullPrecReal > & rng )

inlineprivate

Definition at line 279 of file OneBodyDensityMatrices.cpp.

References OneBodyDensityMatricesInput::get_points(), OneBodyDensityMatricesInput::get_scale(), OneBodyDensityMatrices::ind_dims_, OneBodyDensityMatrices::input_, OneBodyDensityMatrices::lattice_, OHMMS_DIM, OneBodyDensityMatrices::rcorner_, OneBodyDensityMatrices::rsamples_, qmcplusplus::Units::time::s, OneBodyDensityMatrices::samples_, and CrystalLattice< T, D >::toCart().

Referenced by OneBodyDensityMatrices::generateSamples().

 {
   Position rp;
   Position ushift = 0.0;
   Real du         = input_.get_scale() / input_.get_points();
   for (int d = 0; d < OHMMS_DIM; ++d)
     ushift[d] += rng() * du;
   for (int s = 0; s < samples_; ++s)
   {
     int nrem = s;
     for (int d = 0; d < OHMMS_DIM - 1; ++d)
     {
       int ind = nrem / ind_dims_[d];
       rp[d]   = ind * du + ushift[d];
       nrem -= ind * ind_dims_[d];
     }
     rp[OHMMS_DIM - 1] = nrem * du + ushift[OHMMS_DIM - 1];
     rsamples_[s]      = lattice_.toCart(rp) + rcorner_;
   }
 }

◆ generateUniformSamples()

void generateUniformSamples ( RandomBase< FullPrecReal > & rng )

inlineprivate

Definition at line 300 of file OneBodyDensityMatrices.cpp.

References OneBodyDensityMatricesInput::get_scale(), OneBodyDensityMatrices::input_, OneBodyDensityMatrices::lattice_, OHMMS_DIM, OneBodyDensityMatrices::rcorner_, OneBodyDensityMatrices::rsamples_, qmcplusplus::Units::time::s, OneBodyDensityMatrices::samples_, and CrystalLattice< T, D >::toCart().

Referenced by OneBodyDensityMatrices::generateSamples().

 {
   Position rp;
   for (int s = 0; s < samples_; ++s)
   {
     for (int d = 0; d < OHMMS_DIM; ++d)
       rp[d] = input_.get_scale() * rng();
     rsamples_[s] = lattice_.toCart(rp) + rcorner_;
   }
 }

◆ implAccumulate()

void implAccumulate	(	const RefVector< MCPWalker > &	walkers,
		const RefVector< ParticleSet > &	psets,
		const RefVector< TrialWaveFunction > &	wfns,
		RandomBase< FullPrecReal > &	rng
	)

private

Unfortunate design RandomGenerator type aliasing and virtual inheritance requires this for testing.

Definition at line 538 of file OneBodyDensityMatrices.cpp.

References OneBodyDensityMatrices::evaluateMatrix(), qmcplusplus::hdf::walkers, and OperatorEstBase::walkers_weight_.

Referenced by OneBodyDensityMatrices::accumulate(), and OneBodyDensityMatricesTests< T >::testAccumulate().

 {
   for (int iw = 0; iw < walkers.size(); ++iw)
   {
     walkers_weight_ += walkers[iw].get().Weight;
     evaluateMatrix(psets[iw], wfns[iw], walkers[iw], rng);
   }
 }

◆ normalizeBasis()

void normalizeBasis ( ParticleSet & pset_target )

inlineprivate

Definition at line 751 of file OneBodyDensityMatrices.cpp.

Referenced by OneBodyDensityMatrices::OneBodyDensityMatrices().

 {
   int ngrid = std::max(200, input_.get_points());
   int ngtot = pow(ngrid, OHMMS_DIM);
   Real du   = input_.get_scale() / ngrid;
   Real dV   = volume_ / ngtot;
   Position rp;
   Vector<Value> bnorms;
   int gdims[OHMMS_DIM];
   gdims[0] = pow(ngrid, OHMMS_DIM - 1);
   for (int d = 1; d < OHMMS_DIM; ++d)
     gdims[d] = gdims[d - 1] / ngrid;
   bnorms.resize(basis_size_);
   for (int i = 0; i < basis_size_; ++i)
     bnorms[i] = 0.0;
   std::fill(basis_norms_.begin(), basis_norms_.end(), 1.0);
   for (int p = 0; p < ngtot; ++p)
   {
     int nrem = p;
     for (int d = 0; d < OHMMS_DIM - 1; ++d)
     {
       int ind = nrem / gdims[d];
       rp[d]   = ind * du + du / 2;
       nrem -= ind * gdims[d];
     }
     rp[OHMMS_DIM - 1] = nrem * du + du / 2;
     rp                = lattice_.toCart(rp) + rcorner_;
     updateBasis(rp, pset_target);
     for (int i = 0; i < basis_size_; ++i)
       bnorms[i] += qmcplusplus::conj(basis_values_[i]) * basis_values_[i] * dV;
   }
   for (int i = 0; i < basis_size_; ++i)
     basis_norms_[i] = 1.0 / std::sqrt(real(bnorms[i]));
 }

◆ registerOperatorEstimator()

void registerOperatorEstimator ( hdf_archive & file )

overridevirtual

create and tie OperatorEstimator's observable_helper hdf5 wrapper to stat.h5 file

Parameters

gid	hdf5 group to which the observables belong

The default implementation does nothing. The derived classes which compute big data, e.g. density, should overwrite this function.

Reimplemented from OperatorEstBase.

Definition at line 786 of file OneBodyDensityMatrices.cpp.

References OneBodyDensityMatrices::basis_size_, OperatorEstBase::h5desc_, OperatorEstBase::my_name_, qmcplusplus::oh, qmcplusplus::Units::time::s, ObservableHelper::set_dimensions(), SpeciesSet::size(), OneBodyDensityMatrices::species_, and SpeciesSet::speciesName.

Referenced by OneBodyDensityMatricesTests< T >::testRegisterAndWrite().

 {
   std::vector<int> my_indexes(2, basis_size_);
   if constexpr (IsComplex_t<Value>::value)
   {
     my_indexes.push_back(2);
   }
   int nentries = std::accumulate(my_indexes.begin(), my_indexes.end(), 1);
 
   int spin_data_size = 0;
   if constexpr (IsComplex_t<Value>::value)
     spin_data_size = 2 * basis_size_ * basis_size_;
   else
     spin_data_size = basis_size_ * basis_size_;
 
   hdf_path hdf_name{my_name_};
   hdf_name /= "number_matrix";
   for (int s = 0; s < species_.size(); ++s)
   {
     h5desc_.emplace_back(hdf_name / species_.speciesName[s]);
     auto& oh = h5desc_.back();
     oh.set_dimensions(my_indexes, s * spin_data_size);
   }
 }

◆ report()

void report ( const std::string & pad = "" )

private

◆ spawnCrowdClone()

std::unique_ptr< OperatorEstBase > spawnCrowdClone ( ) const

overridevirtual

Implements OperatorEstBase.

Definition at line 180 of file OneBodyDensityMatrices.cpp.

References OperatorEstBase::data_, OperatorEstBase::data_locality_, qmcplusplus::queue, and qmcplusplus::rank.

 {
   std::size_t data_size    = data_.size();
   auto spawn_data_locality = data_locality_;
 
   if (data_locality_ == DataLocality::rank)
   {
     // This is just a stub until a memory saving optimization is deemed necessary
     spawn_data_locality = DataLocality::queue;
     data_size           = 0;
     throw std::runtime_error("There is no memory savings implementation for OneBodyDensityMatrices");
   }
 
   auto spawn = std::make_unique<OneBodyDensityMatrices>(*this, spawn_data_locality);
   spawn->get_data().resize(data_size, 0.0);
   return spawn;
 }

◆ startBlock()

void startBlock ( int steps )

overridevirtual

Implements OperatorEstBase.

Definition at line 206 of file OneBodyDensityMatrices.cpp.

206 {}

◆ updateBasis()

void updateBasis	(	const Position &	r,
		ParticleSet &	pset_target
	)

inlineprivate

basis set updates

Definition at line 682 of file OneBodyDensityMatrices.cpp.

References OneBodyDensityMatrices::basis_functions_, OneBodyDensityMatrices::basis_norms_, OneBodyDensityMatrices::basis_size_, OneBodyDensityMatrices::basis_values_, CompositeSPOSet::evaluateValue(), and qmcplusplus::pset_target.

Referenced by OneBodyDensityMatrices::calcDensity(), OneBodyDensityMatrices::generateParticleBasis(), OneBodyDensityMatrices::generateSampleBasis(), and OneBodyDensityMatrices::normalizeBasis().

 {
   // This is ridiculous in the case of splines, still necessary for hybrid/LCAO
   pset_target.makeMove(0, r - pset_target.R[0]);
   basis_functions_.evaluateValue(pset_target, 0, basis_values_);
   pset_target.rejectMove(0);
   for (int i = 0; i < basis_size_; ++i)
     basis_values_[i] *= basis_norms_[i];
 }

◆ updateBasisD012()

void updateBasisD012	(	const Position &	r,
		ParticleSet &	pset_target
	)

inlineprivate

evaluates vgl on basis_functions_ for r sideeffects:

sets basis_values_, basis_gradients_, basis_laplacians_ all are normalized by basis norms_

Definition at line 702 of file OneBodyDensityMatrices.cpp.

References OneBodyDensityMatrices::basis_functions_, OneBodyDensityMatrices::basis_gradients_, OneBodyDensityMatrices::basis_laplacians_, OneBodyDensityMatrices::basis_norms_, OneBodyDensityMatrices::basis_size_, OneBodyDensityMatrices::basis_values_, CompositeSPOSet::evaluateVGL(), and qmcplusplus::pset_target.

Referenced by OneBodyDensityMatrices::calcDensityDrift().

 {
   pset_target.makeMove(0, r - pset_target.R[0]);
   basis_functions_.evaluateVGL(pset_target, 0, basis_values_, basis_gradients_, basis_laplacians_);
   pset_target.rejectMove(0);
   for (int i = 0; i < basis_size_; ++i)
     basis_values_[i] *= basis_norms_[i];
   for (int i = 0; i < basis_size_; ++i)
     basis_gradients_[i] *= basis_norms_[i];
   for (int i = 0; i < basis_size_; ++i)
     basis_laplacians_[i] *= basis_norms_[i];
 }

◆ updateBasisD012WithSpin()

void updateBasisD012WithSpin	(	const Position &	r,
		const Real &	s,
		ParticleSet &	pset_target
	)

inlineprivate

same as above, but includes spin gradients

Definition at line 715 of file OneBodyDensityMatrices.cpp.

References OneBodyDensityMatrices::basis_functions_, OneBodyDensityMatrices::basis_gradients_, OneBodyDensityMatrices::basis_laplacians_, OneBodyDensityMatrices::basis_norms_, OneBodyDensityMatrices::basis_size_, OneBodyDensityMatrices::basis_spin_gradients_, OneBodyDensityMatrices::basis_values_, CompositeSPOSet::evaluateVGL_spin(), qmcplusplus::pset_target, and qmcplusplus::Units::time::s.

Referenced by OneBodyDensityMatrices::calcDensityDriftWithSpin().

 {
   pset_target.makeMoveWithSpin(0, r - pset_target.R[0], s - pset_target.spins[0]);
   basis_functions_.evaluateVGL_spin(pset_target, 0, basis_values_, basis_gradients_, basis_laplacians_,
                                     basis_spin_gradients_);
   pset_target.rejectMove(0);
   for (int i = 0; i < basis_size_; ++i)
   {
     basis_values_[i] *= basis_norms_[i];
     basis_gradients_[i] *= basis_norms_[i];
     basis_laplacians_[i] *= basis_norms_[i];
     basis_spin_gradients_[i] *= basis_norms_[i];
   }
 }

◆ updateBasisWithSpin()

void updateBasisWithSpin	(	const Position &	r,
		const Real &	s,
		ParticleSet &	pset_target
	)

inlineprivate

basis set updates with spin

Definition at line 692 of file OneBodyDensityMatrices.cpp.

References OneBodyDensityMatrices::basis_functions_, OneBodyDensityMatrices::basis_norms_, OneBodyDensityMatrices::basis_size_, OneBodyDensityMatrices::basis_values_, CompositeSPOSet::evaluateValue(), qmcplusplus::pset_target, and qmcplusplus::Units::time::s.

Referenced by OneBodyDensityMatrices::calcDensityWithSpin(), OneBodyDensityMatrices::generateParticleBasis(), and OneBodyDensityMatrices::generateSampleBasis().

 {
   // This is ridiculous in the case of splines, still necessary for hybrid/LCAO
   pset_target.makeMoveWithSpin(0, r - pset_target.R[0], s - pset_target.spins[0]);
   basis_functions_.evaluateValue(pset_target, 0, basis_values_);
   pset_target.rejectMove(0);
   for (int i = 0; i < basis_size_; ++i)
     basis_values_[i] *= basis_norms_[i];
 }

◆ warmupSampling()

void warmupSampling	(	ParticleSet &	pset_target,
		RandomBase< FullPrecReal > &	rng
	)

private

does some warmup sampling i.e.

samples but throws away the results Only when integrator_ = Integrator::DENSITY sets rpcur_ initial rpcur + one diffusion step sets initial rhocur_ and dpcur_ Then calls generateSamples with number of input warmup samples.

Definition at line 730 of file OneBodyDensityMatrices.cpp.

Referenced by OneBodyDensityMatrices::evaluateMatrix().

 {
   if (sampling_ == Sampling::METROPOLIS)
   {
     if (!warmed_up_)
     {
       rpcur_ = diffuse(std::sqrt(input_.get_timestep()), rng);
       rpcur_ += center_;
       if (!is_spinor_)
         calcDensityDrift(rpcur_, rhocur_, dpcur_, pset_target);
       else
       {
         spcur_ = diffuseSpin(std::sqrt(input_.get_timestep()), rng);
         calcDensityDriftWithSpin(rpcur_, spcur_, rhocur_, dpcur_, dspcur_, pset_target);
       }
     }
     generateSamples(1.0, pset_target, rng, input_.get_warmup_samples());
     warmed_up_ = true;
   }
 }

Friends And Related Function Documentation

◆ testing::OneBodyDensityMatricesTests

friend class testing::OneBodyDensityMatricesTests

friend

Definition at line 345 of file OneBodyDensityMatrices.h.

Member Data Documentation

◆ acceptance_ratio_

Real acceptance_ratio_ = 0.0

private

running acceptance ratio over all samples

Definition at line 135 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::generateDensitySamples(), and OneBodyDensityMatrices::generateDensitySamplesWithSpin().

◆ basis_functions_

CompositeSPOSet basis_functions_

private

Definition at line 88 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::OneBodyDensityMatrices(), OneBodyDensityMatrices::updateBasis(), OneBodyDensityMatrices::updateBasisD012(), OneBodyDensityMatrices::updateBasisD012WithSpin(), and OneBodyDensityMatrices::updateBasisWithSpin().

◆ basis_gradients_

Vector<Grad> basis_gradients_

private

Definition at line 91 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::calcDensityDrift(), OneBodyDensityMatrices::calcDensityDriftWithSpin(), OneBodyDensityMatrices::OneBodyDensityMatrices(), OneBodyDensityMatrices::updateBasisD012(), and OneBodyDensityMatrices::updateBasisD012WithSpin().

◆ basis_laplacians_

Vector<Value> basis_laplacians_

private

Definition at line 92 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::OneBodyDensityMatrices(), OneBodyDensityMatrices::updateBasisD012(), and OneBodyDensityMatrices::updateBasisD012WithSpin().

◆ basis_norms_

Vector<Value> basis_norms_

private

Definition at line 90 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::normalizeBasis(), OneBodyDensityMatrices::OneBodyDensityMatrices(), OneBodyDensityMatrices::updateBasis(), OneBodyDensityMatrices::updateBasisD012(), OneBodyDensityMatrices::updateBasisD012WithSpin(), and OneBodyDensityMatrices::updateBasisWithSpin().

◆ basis_size_

int basis_size_

private

Definition at line 97 of file OneBodyDensityMatrices.h.

◆ basis_spin_gradients_

Vector<Value> basis_spin_gradients_

private

Definition at line 93 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::calcDensityDriftWithSpin(), OneBodyDensityMatrices::OneBodyDensityMatrices(), and OneBodyDensityMatrices::updateBasisD012WithSpin().

◆ basis_values_

Vector<Value> basis_values_

private

Definition at line 89 of file OneBodyDensityMatrices.h.

◆ center_

Position center_

private

If not defined in OBDMI taken from lattice_.

Definition at line 80 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::OneBodyDensityMatrices(), and OneBodyDensityMatrices::warmupSampling().

◆ dpcur_

Position dpcur_

private

current drift

Definition at line 146 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::generateDensitySamples(), OneBodyDensityMatrices::generateDensitySamplesWithSpin(), and OneBodyDensityMatrices::warmupSampling().

◆ dspcur_

Real dspcur_ = 0.0

private

Definition at line 152 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::generateDensitySamplesWithSpin(), and OneBodyDensityMatrices::warmupSampling().

◆ ind_dims_

int ind_dims_[OHMMS_DIM]

private

Definition at line 136 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::generateUniformGrid(), and OneBodyDensityMatrices::OneBodyDensityMatrices().

◆ input_

OneBodyDensityMatricesInput input_

private

Definition at line 68 of file OneBodyDensityMatrices.h.

◆ is_spinor_

const bool is_spinor_

private

Definition at line 153 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::generateParticleBasis(), OneBodyDensityMatrices::generateSampleBasis(), OneBodyDensityMatrices::generateSampleRatios(), OneBodyDensityMatrices::generateSamples(), OneBodyDensityMatrices::OneBodyDensityMatrices(), OneBodyDensityMatricesTests< T >::testGenerateSamplesForSpinor(), and OneBodyDensityMatrices::warmupSampling().

◆ lattice_

Lattice lattice_

private

Definition at line 69 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::generateUniformGrid(), OneBodyDensityMatrices::generateUniformSamples(), OneBodyDensityMatrices::normalizeBasis(), and OneBodyDensityMatrices::OneBodyDensityMatrices().

◆ metric_

Real metric_ = 1.0

private

}@

Definition at line 140 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::evaluateMatrix(), and OneBodyDensityMatrices::OneBodyDensityMatrices().

◆ N_BB_

std::vector<Matrix<Value> > N_BB_

private

Definition at line 120 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::evaluateMatrix(), and OneBodyDensityMatrices::OneBodyDensityMatrices().

◆ naccepted_

int naccepted_ = 0

private

number of accepted samples

Definition at line 133 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::generateDensitySamples(), and OneBodyDensityMatrices::generateDensitySamplesWithSpin().

◆ nmoves_

int nmoves_ = 0

private

number of moves

Definition at line 131 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::generateDensitySamples(), OneBodyDensityMatrices::generateDensitySamplesWithSpin(), and OneBodyDensityMatricesTests< T >::testGenerateSamples().

◆ periodic_

bool periodic_

private

Definition at line 84 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::OneBodyDensityMatrices().

◆ Phi_MB_

Matrix<Value> Phi_MB_

private

basis_values_ at each r of rsamples_ row: sample col: basis_value size: samples * basis_size

Definition at line 124 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::evaluateMatrix(), and OneBodyDensityMatrices::OneBodyDensityMatrices().

◆ Phi_NB_

std::vector<Matrix<Value> > Phi_NB_

private

row major per sample workspaces

conj(basis_values) for each particle size: samples * basis_size vector is over species each matrix row: particle column: basis_value

Definition at line 113 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::evaluateMatrix(), and OneBodyDensityMatrices::OneBodyDensityMatrices().

◆ Phi_Psi_NB_

std::vector<Matrix<Value> > Phi_Psi_NB_

private

Definition at line 120 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::evaluateMatrix(), and OneBodyDensityMatrices::OneBodyDensityMatrices().

◆ Psi_NM_

std::vector<Matrix<Value> > Psi_NM_

private

ratio per particle per sample size: particles * samples vector is over species each matrix row: particle col: sample

Definition at line 119 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::evaluateMatrix(), and OneBodyDensityMatrices::OneBodyDensityMatrices().

◆ psi_ratios_

std::vector<Value> psi_ratios_

private

, ' .

per particle ratios size: particles

Definition at line 105 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::generateSampleRatios(), and OneBodyDensityMatrices::OneBodyDensityMatrices().

◆ rcorner_

Position rcorner_

private

with respect to center_ using lattice_;

Definition at line 82 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::generateUniformGrid(), OneBodyDensityMatrices::generateUniformSamples(), OneBodyDensityMatrices::normalizeBasis(), and OneBodyDensityMatrices::OneBodyDensityMatrices().

◆ rhocur_

Real rhocur_ = 0.0

private

current density

Definition at line 148 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::generateDensitySamples(), OneBodyDensityMatrices::generateDensitySamplesWithSpin(), and OneBodyDensityMatrices::warmupSampling().

◆ rpcur_

Position rpcur_

private

current position – As long Positions are TinyVectors they are intialized to zero vectors

Definition at line 144 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::generateDensitySamples(), OneBodyDensityMatrices::generateDensitySamplesWithSpin(), and OneBodyDensityMatrices::warmupSampling().

◆ rsamples_

std::vector<Position> rsamples_

private

Definition at line 94 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::generateDensitySamples(), OneBodyDensityMatrices::generateDensitySamplesWithSpin(), OneBodyDensityMatrices::generateSampleBasis(), OneBodyDensityMatrices::generateSampleRatios(), OneBodyDensityMatrices::generateSamples(), OneBodyDensityMatrices::generateUniformGrid(), OneBodyDensityMatrices::generateUniformSamples(), and OneBodyDensityMatrices::OneBodyDensityMatrices().

◆ samples_

size_t samples_

private

samples_ are altered based on integrator_ so always have a simulation object copy.

Definition at line 76 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::generateSampleBasis(), OneBodyDensityMatrices::generateSampleRatios(), OneBodyDensityMatrices::generateSamples(), OneBodyDensityMatrices::generateUniformGrid(), OneBodyDensityMatrices::generateUniformSamples(), OneBodyDensityMatrices::OneBodyDensityMatrices(), and OneBodyDensityMatricesTests< T >::testGenerateSamples().

◆ samples_weights_

Vector<Real> samples_weights_

private

Definition at line 96 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::evaluateMatrix(), OneBodyDensityMatrices::generateDensitySamples(), OneBodyDensityMatrices::generateDensitySamplesWithSpin(), OneBodyDensityMatrices::generateSamples(), and OneBodyDensityMatrices::OneBodyDensityMatrices().

◆ sampling_

Sampling sampling_

private

Sampling method, this derived values in input_.

Definition at line 78 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::generateSamples(), OneBodyDensityMatrices::OneBodyDensityMatrices(), OneBodyDensityMatricesTests< T >::testCopyConstructor(), and OneBodyDensityMatrices::warmupSampling().

◆ spcur_

Real spcur_ = 0.0

private

spin related variables

Definition at line 151 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::generateDensitySamplesWithSpin(), OneBodyDensityMatricesTests< T >::testGenerateSamplesForSpinor(), and OneBodyDensityMatrices::warmupSampling().

◆ species_

SpeciesSet species_

private

Definition at line 70 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::evaluateMatrix(), OneBodyDensityMatrices::generateParticleBasis(), OneBodyDensityMatrices::generateSampleRatios(), OneBodyDensityMatrices::OneBodyDensityMatrices(), and OneBodyDensityMatrices::registerOperatorEstimator().

◆ species_names_

std::vector<std::string> species_names_

private

Definition at line 99 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::OneBodyDensityMatrices().

◆ species_sizes_

std::vector<int> species_sizes_

private

Definition at line 98 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::generateParticleBasis(), OneBodyDensityMatrices::generateSampleRatios(), and OneBodyDensityMatrices::OneBodyDensityMatrices().

◆ ssamples_

std::vector<Real> ssamples_

private

Definition at line 95 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::generateDensitySamplesWithSpin(), OneBodyDensityMatrices::generateSampleBasis(), OneBodyDensityMatrices::generateSampleRatios(), and OneBodyDensityMatrices::OneBodyDensityMatrices().

◆ timers_

OneBodyDensityMatrixTimers timers_

private

Definition at line 341 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::evaluateMatrix(), OneBodyDensityMatrices::generateParticleBasis(), OneBodyDensityMatrices::generateSampleBasis(), OneBodyDensityMatrices::generateSampleRatios(), and OneBodyDensityMatrices::generateSamples().

◆ volume_

Real volume_

private

Definition at line 83 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::normalizeBasis(), and OneBodyDensityMatrices::OneBodyDensityMatrices().

◆ warmed_up_

bool warmed_up_ = false

private

Definition at line 137 of file OneBodyDensityMatrices.h.

Referenced by OneBodyDensityMatrices::warmupSampling().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Estimators/OneBodyDensityMatrices.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Estimators/OneBodyDensityMatrices.cpp

Classes

Public Types

Private Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ Evaluator

◆ FullPrecReal

◆ FullPrecValue

◆ Grad

◆ Integrator

◆ Lattice

◆ Position

◆ Real

◆ SPOMap

◆ Value

Member Enumeration Documentation

◆ Sampling

Constructor & Destructor Documentation

◆ OneBodyDensityMatrices() [1/3]

◆ OneBodyDensityMatrices() [2/3]

◆ OneBodyDensityMatrices() [3/3]

Member Function Documentation

◆ accumulate()

◆ calcDensity()

◆ calcDensityDrift()

◆ calcDensityDriftWithSpin()

◆ calcDensityWithSpin()

◆ calcFullDataSize()

◆ diffuse()

◆ diffuseSpin()

◆ evaluateMatrix()

◆ generateDensitySamples()

◆ generateDensitySamplesWithSpin()

◆ generateParticleBasis()

◆ generateSampleBasis()

◆ generateSampleRatios()

◆ generateSamples()

◆ generateUniformGrid()

◆ generateUniformSamples()

◆ implAccumulate()

◆ normalizeBasis()

◆ registerOperatorEstimator()

◆ report()

◆ spawnCrowdClone()

◆ startBlock()

◆ updateBasis()

◆ updateBasisD012()

◆ updateBasisD012WithSpin()

◆ updateBasisWithSpin()

◆ warmupSampling()

Friends And Related Function Documentation

◆ testing::OneBodyDensityMatricesTests

Member Data Documentation

◆ acceptance_ratio_

◆ basis_functions_

◆ basis_gradients_

◆ basis_laplacians_

◆ basis_norms_

◆ basis_size_

◆ basis_spin_gradients_

◆ basis_values_

◆ center_

◆ dpcur_

◆ dspcur_

◆ ind_dims_

◆ input_

◆ is_spinor_

◆ lattice_

◆ metric_

◆ N_BB_

◆ naccepted_

◆ nmoves_

◆ periodic_

◆ Phi_MB_

◆ Phi_NB_

◆ Phi_Psi_NB_

◆ Psi_NM_

◆ psi_ratios_

◆ rcorner_