Inheritance diagram for MomentumEstimator:

Collaboration diagram for MomentumEstimator:

Public Member Functions
	MomentumEstimator (ParticleSet &elns, TrialWaveFunction &psi)

bool	dependsOnWaveFunction () const override
	return true if this operator depends on a wavefunction 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	evaluate (ParticleSet &P) override
	Evaluate the local energy contribution of this component. More...

void	addObservables (PropertySetType &plist)

void	addObservables (PropertySetType &plist, BufferType &olist) override
	named values to the property list Default implementaton uses addValue(plist_) More...

void	registerCollectables (std::vector< ObservableHelper > &h5desc, hdf_archive &file) const override

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

bool	putSpecial (xmlNodePtr cur, ParticleSet &elns, bool rootNode)

bool	put (xmlNodePtr cur) override
	Read the input parameter. More...

bool	get (std::ostream &os) const override
	write about the class More...

std::unique_ptr< OperatorBase >	makeClone (ParticleSet &qp, TrialWaveFunction &psi) final

void	setRandomGenerator (RandomBase< FullPrecRealType > *rng) override
	Set the Random Generator object TODO: add docs. More...

void	resize (const std::vector< PosType > &kin, const int Min)

Public Member Functions inherited from OperatorBase
	OperatorBase ()
	Construct a new Operator Base object Default and unique empty constructor. More...

virtual	~OperatorBase ()=default

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	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	rejectedMove (ParticleSet &P)
	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	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...

Public Attributes
int	M
	number of samples More...

TrialWaveFunction &	refPsi
	reference to the trial wavefunction for ratio evaluations More...

const ParticleSet::ParticleLayout &	lattice_
	lattice vector More...

RealType	norm_nofK
	normalization factor for n(k) More...

std::unique_ptr< RandomBase< FullPrecRealType > >	myRNG
	random generator More...

std::vector< PosType >	vPos
	sample positions More...

std::vector< ValueType >	psi_ratios
	wavefunction ratios More...

Matrix< ValueType >	psi_ratios_all
	wavefunction ratios all samples More...

Vector< RealType >	kdotp
	nofK internal More...

VectorSoaContainer< RealType, 2 >	phases
	phases More...

std::vector< VectorSoaContainer< RealType, 2 > >	phases_vPos
	phases of vPos More...

std::vector< PosType >	kPoints
	list of k-points in Cartesian Coordinates More...

std::vector< int >	kWeights
	weight of k-points (make use of symmetry) More...

aligned_vector< RealType >	nofK
	nofK More...

bool	hdf5_out
	print to hdf5 or scalar.dat More...

PosType	twist

Additional Inherited Members
Public Types inherited from OperatorBase
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...

Public Types inherited from QMCTraits
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 > >

Protected Member Functions inherited from OperatorBase
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...

Protected Attributes inherited from OperatorBase
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_

Detailed Description

Definition at line 20 of file MomentumEstimator.h.

Constructor & Destructor Documentation

◆ MomentumEstimator()

MomentumEstimator	(	ParticleSet &	elns,
		TrialWaveFunction &	psi
	)

Definition at line 31 of file MomentumEstimator.cpp.

References OperatorBase::COLLECTABLE, ParticleSet::getTotalNum(), ParticleSet::getTwist(), MomentumEstimator::psi_ratios, MomentumEstimator::twist, and OperatorBase::update_mode_.

     : M(40), refPsi(psi), lattice_(elns.getLattice()), norm_nofK(1), hdf5_out(false)
 {
   update_mode_.set(COLLECTABLE, 1);
   psi_ratios.resize(elns.getTotalNum());
   twist = elns.getTwist();
 }

Member Function Documentation

◆ addObservables() [1/2]

void addObservables ( PropertySetType & plist )

inline

Definition at line 30 of file MomentumEstimator.h.

30 {}

◆ addObservables() [2/2]

void addObservables	(	PropertySetType &	plist,
		BufferType &	collectables
	)

overridevirtual

named values to the property list Default implementaton uses addValue(plist_)

Parameters

plist	RecordNameProperty
collectables	Observables that are accumulated by evaluate

Reimplemented from OperatorBase.

Definition at line 117 of file MomentumEstimator.cpp.

References PooledData< T >::add(), RecordNamedProperty< T >::add(), MomentumEstimator::hdf5_out, OperatorBase::my_index_, MomentumEstimator::nofK, PooledData< T >::size(), and RecordNamedProperty< T >::size().

 {
   if (hdf5_out)
   {
     my_index_ = collectables.size();
     collectables.add(nofK.begin(), nofK.end());
   }
   else
   {
     my_index_ = plist.size();
     for (int i = 0; i < nofK.size(); i++)
     {
       std::stringstream sstr;
       sstr << "nofk_" << i;
       int id = plist.add(sstr.str());
     }
   }
 }

◆ dependsOnWaveFunction()

bool dependsOnWaveFunction ( ) const

inlineoverridevirtual

return true if this operator depends on a wavefunction

Reimplemented from OperatorBase.

Definition at line 24 of file MomentumEstimator.h.

24 { return true; }

◆ evaluate()

MomentumEstimator::Return_t evaluate ( ParticleSet & P )

overridevirtual

Evaluate the local energy contribution of this component.

Parameters

P	input configuration containing N particles

Returns: the value of the Hamiltonian component

Implements OperatorBase.

Definition at line 41 of file MomentumEstimator.cpp.

 {
   const int np = P.getTotalNum();
   const int nk = kPoints.size();
   for (int s = 0; s < M; ++s)
   {
     PosType newpos;
     for (int i = 0; i < OHMMS_DIM; ++i)
       newpos[i] = (*myRNG)();
     //make it cartesian
     vPos[s] = lattice_.toCart(newpos);
     P.makeVirtualMoves(vPos[s]);
     refPsi.evaluateRatiosAlltoOne(P, psi_ratios);
     for (int i = 0; i < np; ++i)
       psi_ratios_all[s][i] = psi_ratios[i];
 
     for (int ik = 0; ik < nk; ++ik)
       kdotp[ik] = -dot(kPoints[ik], vPos[s]);
     eval_e2iphi(nk, kdotp.data(), phases_vPos[s].data(0), phases_vPos[s].data(1));
   }
 
   std::fill_n(nofK.begin(), nk, RealType(0));
   for (int i = 0; i < np; ++i)
   {
     for (int ik = 0; ik < nk; ++ik)
       kdotp[ik] = dot(kPoints[ik], P.R[i]);
     eval_e2iphi(nk, kdotp.data(), phases.data(0), phases.data(1));
     for (int s = 0; s < M; ++s)
     {
       const ComplexType one_ratio(psi_ratios_all[s][i]);
       const RealType ratio_c                 = one_ratio.real();
       const RealType ratio_s                 = one_ratio.imag();
       const RealType* restrict phases_c      = phases.data(0);
       const RealType* restrict phases_s      = phases.data(1);
       const RealType* restrict phases_vPos_c = phases_vPos[s].data(0);
       const RealType* restrict phases_vPos_s = phases_vPos[s].data(1);
       RealType* restrict nofK_here           = nofK.data();
 #pragma omp simd aligned(nofK_here, phases_c, phases_s, phases_vPos_c, phases_vPos_s : QMC_SIMD_ALIGNMENT)
       for (int ik = 0; ik < nk; ++ik)
         nofK_here[ik] += (phases_c[ik] * phases_vPos_c[ik] - phases_s[ik] * phases_vPos_s[ik]) * ratio_c -
             (phases_s[ik] * phases_vPos_c[ik] + phases_c[ik] * phases_vPos_s[ik]) * ratio_s;
     }
   }
   if (hdf5_out)
   {
     RealType w = t_walker_->Weight * norm_nofK;
     int j      = my_index_;
     for (int ik = 0; ik < nofK.size(); ++ik, ++j)
       P.Collectables[j] += w * nofK[ik];
   }
   else
   {
     for (int ik = 0; ik < nofK.size(); ++ik)
       nofK[ik] *= norm_nofK;
   }
 
   return 0.0;
 }

◆ get()

bool get ( std::ostream & os ) const

overridevirtual

write about the class

Implements OperatorBase.

Definition at line 424 of file MomentumEstimator.cpp.

424 { return true; }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements OperatorBase.

Definition at line 25 of file MomentumEstimator.h.

25 { return "MomentumEstimator"; }

◆ makeClone()

std::unique_ptr< OperatorBase > makeClone	(	ParticleSet &	qp,
		TrialWaveFunction &	psi
	)

finalvirtual

Implements OperatorBase.

Definition at line 426 of file MomentumEstimator.cpp.

References MomentumEstimator::hdf5_out, MomentumEstimator::kPoints, MomentumEstimator::M, OperatorBase::my_index_, and MomentumEstimator::norm_nofK.

 {
   std::unique_ptr<MomentumEstimator> myclone = std::make_unique<MomentumEstimator>(qp, psi);
   myclone->resize(kPoints, M);
   myclone->my_index_ = my_index_;
   myclone->norm_nofK = norm_nofK;
   myclone->hdf5_out  = hdf5_out;
   return myclone;
 }

◆ put()

bool put ( xmlNodePtr cur )

inlineoverridevirtual

Read the input parameter.

Parameters

cur	xml node for a OperatorBase object

Implements OperatorBase.

Definition at line 36 of file MomentumEstimator.h.

36 { return false; };

◆ putSpecial()

bool putSpecial	(	xmlNodePtr	cur,
		ParticleSet &	elns,
		bool	rootNode
	)

dims of a grid for generating k points (obtained below)

Definition at line 153 of file MomentumEstimator.cpp.

References OhmmsAttributeSet::add(), qmcplusplus::app_log(), qmcplusplus::dot(), ParticleSet::getLattice(), ParticleSet::getTotalNum(), MomentumEstimator::hdf5_out, CrystalLattice< T, D >::k_cart(), MomentumEstimator::kdotp, MomentumEstimator::kPoints, MomentumEstimator::lattice_, MomentumEstimator::M, MomentumEstimator::nofK, MomentumEstimator::norm_nofK, OHMMS_DIM, MomentumEstimator::phases, MomentumEstimator::phases_vPos, pi, qmcplusplus::pow(), MomentumEstimator::psi_ratios, MomentumEstimator::psi_ratios_all, OhmmsAttributeSet::put(), MomentumEstimator::resize(), Matrix< T, Alloc >::resize(), VectorSoaContainer< T, D, Alloc >::resize(), Vector< T, Alloc >::resize(), qmcplusplus::sqrt(), MomentumEstimator::twist, and MomentumEstimator::vPos.

 {
   OhmmsAttributeSet pAttrib;
   std::string hdf5_flag = "yes";
   ///dims of a grid for generating k points (obtained below)
   int kgrid = 0;
   //maximum k-value in the k-grid in cartesian coordinates
   RealType kmax = 0.0;
   //maximum k-values in the k-grid along the reciprocal cell axis
   RealType kmax0 = 0.0;
   RealType kmax1 = 0.0;
   RealType kmax2 = 0.0;
   pAttrib.add(hdf5_flag, "hdf5");
   //pAttrib.add(kgrid,"grid");
   pAttrib.add(kmax, "kmax");
   pAttrib.add(kmax0, "kmax0");
   pAttrib.add(kmax1, "kmax1");
   pAttrib.add(kmax2, "kmax2");
   pAttrib.add(M, "samples"); // default value is 40 (in the constructor)
   pAttrib.put(cur);
   hdf5_out = (hdf5_flag == "yes");
   // minimal length as 2 x WS radius.
   RealType min_Length = elns.getLattice().WignerSeitzRadius_G * 4.0 * M_PI;
   PosType vec_length;
   //length of reciprocal lattice vector
   for (int i = 0; i < OHMMS_DIM; i++)
     vec_length[i] = 2.0 * M_PI * std::sqrt(dot(elns.getLattice().Gv[i], elns.getLattice().Gv[i]));
 #if OHMMS_DIM == 3
   PosType kmaxs(0);
   kmaxs[0]           = kmax0;
   kmaxs[1]           = kmax1;
   kmaxs[2]           = kmax2;
   RealType sum_kmaxs = kmaxs[0] + kmaxs[1] + kmaxs[2];
   RealType sphere_kmax;
   bool sphere      = kmax > 0.0 ? true : false;
   bool directional = sum_kmaxs > 0.0 ? true : false;
   if (!sphere && !directional)
   {
     // default: kmax = 2 x k_F of polarized non-interacting electron system
     kmax   = 2.0 * std::pow(6.0 * M_PI * M_PI * elns.getTotalNum() / elns.getLattice().Volume, 1.0 / 3);
     sphere = true;
   }
   sphere_kmax = kmax;
   for (int i = 0; i < OHMMS_DIM; i++)
   {
     if (kmaxs[i] > kmax)
       kmax = kmaxs[i];
   }
   kgrid = int(kmax / min_Length) + 1;
   RealType kgrid_squared[OHMMS_DIM];
   for (int i = 0; i < OHMMS_DIM; i++)
     kgrid_squared[i] = kmaxs[i] * kmaxs[i] / vec_length[i] / vec_length[i];
   RealType kmax_squared = sphere_kmax * sphere_kmax;
   std::vector<int> kcount0;
   std::vector<int> kcount1;
   std::vector<int> kcount2;
   kcount0.resize(2 * kgrid + 1, 0);
   kcount1.resize(2 * kgrid + 1, 0);
   kcount2.resize(2 * kgrid + 1, 0);
   for (int i = -kgrid; i < (kgrid + 1); i++)
   {
     for (int j = -kgrid; j < (kgrid + 1); j++)
     {
       for (int k = -kgrid; k < (kgrid + 1); k++)
       {
         PosType ikpt, kpt;
         ikpt[0] = i + twist[0];
         ikpt[1] = j + twist[1];
         ikpt[2] = k + twist[2];
         //convert to Cartesian: note that 2Pi is multiplied
         kpt               = lattice_.k_cart(ikpt);
         bool not_recorded = true;
         // This collects the k-points within the parallelepiped (if enabled)
         if (directional && ikpt[0] * ikpt[0] <= kgrid_squared[0] && ikpt[1] * ikpt[1] <= kgrid_squared[1] &&
             ikpt[2] * ikpt[2] <= kgrid_squared[2])
         {
           kPoints.push_back(kpt);
           kcount0[kgrid + i] = 1;
           kcount1[kgrid + j] = 1;
           kcount2[kgrid + k] = 1;
           not_recorded       = false;
         }
         // This collects the k-points within a sphere (if enabled and the k-point has not been recorded yet)
         if (sphere && not_recorded &&
             kpt[0] * kpt[0] + kpt[1] * kpt[1] + kpt[2] * kpt[2] <=
                 kmax_squared) //if (std::sqrt(kx*kx+ky*ky+kz*kz)<=sphere_kmax)
         {
           kPoints.push_back(kpt);
         }
       }
     }
   }
   if (sphere && !directional)
   {
     app_log() << "    Using all k-space points with (kx^2+ky^2+kz^2)^0.5 < " << sphere_kmax
               << " for Momentum Distribution." << std::endl;
     app_log() << "    Total number of k-points for Momentum Distribution is " << kPoints.size() << std::endl;
   }
   else if (directional && !sphere)
   {
     int sums[3];
     sums[0] = 0;
     sums[1] = 0;
     sums[2] = 0;
     for (int i = 0; i < 2 * kgrid + 1; i++)
     {
       sums[0] += kcount0[i];
       sums[1] += kcount1[i];
       sums[2] += kcount2[i];
     }
     app_log() << "    Using all k-space points within cut-offs " << kmax0 << ", " << kmax1 << ", " << kmax2
               << " for Momentum Distribution." << std::endl;
     app_log() << "    Total number of k-points for Momentum Distribution: " << kPoints.size() << std::endl;
     app_log() << "      Number of grid points in kmax0 direction: " << sums[0] << std::endl;
     app_log() << "      Number of grid points in kmax1 direction: " << sums[1] << std::endl;
     app_log() << "      Number of grid points in kmax2 direction: " << sums[2] << std::endl;
   }
   else
   {
     int sums[3];
     sums[0] = 0;
     sums[1] = 0;
     sums[2] = 0;
     for (int i = 0; i < 2 * kgrid + 1; i++)
     {
       sums[0] += kcount0[i];
       sums[1] += kcount1[i];
       sums[2] += kcount2[i];
     }
     app_log() << "    Using all k-space points with (kx^2+ky^2+kz^2)^0.5 < " << sphere_kmax << ", and" << std::endl;
     app_log() << "    within the cut-offs " << kmax0 << ", " << kmax1 << ", " << kmax2 << " for Momentum Distribution."
               << std::endl;
     app_log() << "    Total number of k-points for Momentum Distribution is " << kPoints.size() << std::endl;
     app_log() << "    The number of k-points within the cut-off region: " << sums[0] * sums[1] * sums[2] << std::endl;
     app_log() << "      Number of grid points in kmax0 direction: " << sums[0] << std::endl;
     app_log() << "      Number of grid points in kmax1 direction: " << sums[1] << std::endl;
     app_log() << "      Number of grid points in kmax2 direction: " << sums[2] << std::endl;
   }
   app_log() << "    Number of samples: " << M << std::endl;
   app_log() << "    My twist is: " << twist[0] << "  " << twist[1] << "  " << twist[2] << std::endl;
 #endif
 #if OHMMS_DIM == 2
   PosType kmaxs(0);
   kmaxs[0]           = kmax0;
   kmaxs[1]           = kmax1;
   RealType sum_kmaxs = kmaxs[0] + kmaxs[1];
   RealType disk_kmax;
   bool disk        = kmax > 0.0 ? true : false;
   bool directional = sum_kmaxs > 0.0 ? true : false;
   if (!disk && !directional)
   {
     // default: kmax = 2 x k_F of polarized non-interacting electron system
     kmax = 2.0 * std::pow(4.0 * pi * elns.getTotalNum() / elns.getLattice().Volume, 0.5);
     disk = true;
   }
   disk_kmax = kmax;
   for (int i = 0; i < OHMMS_DIM; i++)
   {
     if (kmaxs[i] > kmax)
       kmax = kmaxs[i];
   }
   kgrid = int(kmax / min_Length) + 1;
   RealType kgrid_squared[OHMMS_DIM];
   for (int i = 0; i < OHMMS_DIM; i++)
     kgrid_squared[i] = kmaxs[i] * kmaxs[i] / vec_length[i] / vec_length[i];
   RealType kmax_squared = disk_kmax * disk_kmax;
   std::vector<int> kcount0;
   std::vector<int> kcount1;
   kcount0.resize(2 * kgrid + 1, 0);
   kcount1.resize(2 * kgrid + 1, 0);
   for (int i = -kgrid; i < (kgrid + 1); i++)
   {
     for (int j = -kgrid; j < (kgrid + 1); j++)
     {
       PosType ikpt, kpt;
       ikpt[0] = i - twist[0];
       ikpt[1] = j - twist[1];
       //convert to Cartesian: note that 2Pi is multiplied
       kpt               = lattice_.k_cart(ikpt);
       bool not_recorded = true;
       if (directional && ikpt[0] * ikpt[0] <= kgrid_squared[0] && ikpt[1] * ikpt[1] <= kgrid_squared[1])
       {
         kPoints.push_back(kpt);
         kcount0[kgrid + i] = 1;
         kcount1[kgrid + j] = 1;
         not_recorded       = false;
       }
       if (disk && not_recorded &&
           kpt[0] * kpt[0] + kpt[1] * kpt[1] <= kmax_squared) //if (std::sqrt(kx*kx+ky*ky)<=disk_kmax)
       {
         kPoints.push_back(kpt);
       }
     }
   }
   if (disk && !directional)
   {
     app_log() << "    Using all k-space points with (kx^2+ky^2)^0.5 < " << disk_kmax << " for Momentum Distribution."
               << std::endl;
     app_log() << "    Total number of k-points for Momentum Distribution is " << kPoints.size() << std::endl;
   }
   else if (directional && !disk)
   {
     int sums[2];
     sums[0] = 0;
     sums[1] = 0;
     for (int i = 0; i < 2 * kgrid + 1; i++)
     {
       sums[0] += kcount0[i];
       sums[1] += kcount1[i];
     }
     app_log() << "    Using all k-space points within cut-offs " << kmax0 << ", " << kmax1
               << " for Momentum Distribution." << std::endl;
     app_log() << "    Total number of k-points for Momentum Distribution: " << kPoints.size() << std::endl;
     app_log() << "      Number of grid points in kmax0 direction: " << sums[0] << std::endl;
     app_log() << "      Number of grid points in kmax1 direction: " << sums[1] << std::endl;
   }
   else
   {
     int sums[2];
     sums[0] = 0;
     sums[1] = 0;
     for (int i = 0; i < 2 * kgrid + 1; i++)
     {
       sums[0] += kcount0[i];
       sums[1] += kcount1[i];
     }
     app_log() << "    Using all k-space points with (kx^2+ky^2)^0.5 < " << disk_kmax << ", and" << std::endl;
     app_log() << "    within the cut-offs " << kmax0 << ", " << kmax1 << " for Momentum Distribution." << std::endl;
     app_log() << "    Total number of k-points for Momentum Distribution is " << kPoints.size() << std::endl;
     app_log() << "    The number of k-points within the cut-off region: " << sums[0] * sums[1] << std::endl;
     app_log() << "      Number of grid points in kmax0 direction: " << sums[0] << std::endl;
     app_log() << "      Number of grid points in kmax1 direction: " << sums[1] << std::endl;
   }
   app_log() << "    Number of samples: " << M << std::endl;
   app_log() << "    My twist is: " << twist[0] << "  " << twist[1] << "  " << twist[2] << std::endl;
 #endif
   if (rootNode)
   {
     std::stringstream sstr;
     sstr << "Kpoints";
     for (int i(0); i < OHMMS_DIM; i++)
       sstr << "_" << round(100.0 * twist[i]);
     sstr << ".dat";
     std::ofstream fout(sstr.str().c_str());
     fout.setf(std::ios::scientific, std::ios::floatfield);
     fout << "# mag_k        ";
     for (int i(0); i < OHMMS_DIM; i++)
       fout << "k_" << i << "           ";
     fout << std::endl;
     for (int i = 0; i < kPoints.size(); i++)
     {
       float khere(std::sqrt(dot(kPoints[i], kPoints[i])));
       fout << khere;
       for (int j(0); j < OHMMS_DIM; j++)
         fout << "   " << kPoints[i][j];
       fout << std::endl;
     }
     fout.close();
   }
   nofK.resize(kPoints.size());
   kdotp.resize(kPoints.size());
   vPos.resize(M);
   phases.resize(kPoints.size());
   phases_vPos.resize(M);
   for (int im = 0; im < M; im++)
     phases_vPos[im].resize(kPoints.size());
   psi_ratios_all.resize(M, psi_ratios.size());
   norm_nofK = 1.0 / RealType(M);
   return true;
 }

◆ registerCollectables()

void registerCollectables	(	std::vector< ObservableHelper > &	h5desc,
		hdf_archive &	file
	)		const

overridevirtual

Reimplemented from OperatorBase.

Definition at line 100 of file MomentumEstimator.cpp.

References MomentumEstimator::hdf5_out, MomentumEstimator::kPoints, MomentumEstimator::kWeights, OperatorBase::my_index_, and MomentumEstimator::nofK.

 {
   if (hdf5_out)
   {
     //descriptor for the data, 1-D data
     std::vector<int> ng(1);
     //add nofk
     ng[0] = nofK.size();
     h5desc.emplace_back(hdf_path{"nofk"});
     auto& h5o = h5desc.back();
     h5o.set_dimensions(ng, my_index_);
     h5o.addProperty(const_cast<std::vector<PosType>&>(kPoints), "kpoints", file);
     h5o.addProperty(const_cast<std::vector<int>&>(kWeights), "kweights", file);
   }
 }

◆ resetTargetParticleSet()

void resetTargetParticleSet ( ParticleSet & P )

overridevirtual

Reset the data with the target ParticleSet.

Parameters

P	new target ParticleSet

Implements OperatorBase.

Definition at line 39 of file MomentumEstimator.cpp.

39 {}

◆ resize()

void resize	(	const std::vector< PosType > &	kin,
		const int	Min
	)

Definition at line 436 of file MomentumEstimator.cpp.

References MomentumEstimator::kdotp, MomentumEstimator::kPoints, MomentumEstimator::M, MomentumEstimator::nofK, MomentumEstimator::phases, MomentumEstimator::phases_vPos, MomentumEstimator::psi_ratios, MomentumEstimator::psi_ratios_all, Matrix< T, Alloc >::resize(), VectorSoaContainer< T, D, Alloc >::resize(), Vector< T, Alloc >::resize(), and MomentumEstimator::vPos.

Referenced by MomentumEstimator::putSpecial().

 {
   //copy kpoints
   kPoints = kin;
   nofK.resize(kin.size());
   kdotp.resize(kPoints.size());
   phases.resize(kPoints.size());
   //M
   M = Min;
   vPos.resize(M);
   psi_ratios_all.resize(M, psi_ratios.size());
   phases_vPos.resize(M);
   for (int im = 0; im < M; im++)
     phases_vPos[im].resize(kPoints.size());
 }

◆ setObservables()

void setObservables ( PropertySetType & plist )

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_.

Parameters

plist RecordNameProperty

Reimplemented from OperatorBase.

Definition at line 137 of file MomentumEstimator.cpp.

References RecordNamedProperty< T >::begin(), copy(), MomentumEstimator::hdf5_out, OperatorBase::my_index_, and MomentumEstimator::nofK.

 {
   if (!hdf5_out)
   {
     copy(nofK.begin(), nofK.end(), plist.begin() + my_index_);
   }
 }

◆ setParticlePropertyList()

void setParticlePropertyList	(	PropertySetType &	plist,
		int	offset
	)

overridevirtual

Reimplemented from OperatorBase.

Definition at line 145 of file MomentumEstimator.cpp.

References RecordNamedProperty< T >::begin(), copy(), MomentumEstimator::hdf5_out, OperatorBase::my_index_, and MomentumEstimator::nofK.

 {
   if (!hdf5_out)
   {
     copy(nofK.begin(), nofK.end(), plist.begin() + my_index_ + offset);
   }
 }

◆ setRandomGenerator()

void setRandomGenerator ( RandomBase< FullPrecRealType > * rng )

overridevirtual

Set the Random Generator object TODO: add docs.

Parameters

rng

Reimplemented from OperatorBase.

Definition at line 452 of file MomentumEstimator.cpp.

References RandomBase< T >::makeClone(), and MomentumEstimator::myRNG.

 {
   //simply copy it
   myRNG = rng->makeClone();
 }

Member Data Documentation

◆ hdf5_out

bool hdf5_out

print to hdf5 or scalar.dat

Definition at line 71 of file MomentumEstimator.h.

Referenced by MomentumEstimator::addObservables(), MomentumEstimator::evaluate(), MomentumEstimator::makeClone(), MomentumEstimator::putSpecial(), MomentumEstimator::registerCollectables(), MomentumEstimator::setObservables(), and MomentumEstimator::setParticlePropertyList().

◆ kdotp

Vector<RealType> kdotp

nofK internal

Definition at line 59 of file MomentumEstimator.h.

Referenced by MomentumEstimator::evaluate(), MomentumEstimator::putSpecial(), and MomentumEstimator::resize().

◆ kPoints

std::vector<PosType> kPoints

list of k-points in Cartesian Coordinates

Definition at line 65 of file MomentumEstimator.h.

Referenced by MomentumEstimator::evaluate(), MomentumEstimator::makeClone(), MomentumEstimator::putSpecial(), MomentumEstimator::registerCollectables(), and MomentumEstimator::resize().

◆ kWeights

std::vector<int> kWeights

weight of k-points (make use of symmetry)

Definition at line 67 of file MomentumEstimator.h.

Referenced by MomentumEstimator::registerCollectables().

◆ lattice_

const ParticleSet::ParticleLayout& lattice_

lattice vector

Definition at line 47 of file MomentumEstimator.h.

Referenced by MomentumEstimator::evaluate(), and MomentumEstimator::putSpecial().

◆ M

int M

number of samples

Definition at line 43 of file MomentumEstimator.h.

Referenced by MomentumEstimator::evaluate(), MomentumEstimator::makeClone(), MomentumEstimator::putSpecial(), and MomentumEstimator::resize().

◆ myRNG

std::unique_ptr<RandomBase<FullPrecRealType> > myRNG

random generator

Definition at line 51 of file MomentumEstimator.h.

Referenced by MomentumEstimator::evaluate(), and MomentumEstimator::setRandomGenerator().

◆ nofK

aligned_vector<RealType> nofK

nofK

Definition at line 69 of file MomentumEstimator.h.

Referenced by MomentumEstimator::addObservables(), MomentumEstimator::evaluate(), MomentumEstimator::putSpecial(), MomentumEstimator::registerCollectables(), MomentumEstimator::resize(), MomentumEstimator::setObservables(), and MomentumEstimator::setParticlePropertyList().

◆ norm_nofK

RealType norm_nofK

normalization factor for n(k)

Definition at line 49 of file MomentumEstimator.h.

Referenced by MomentumEstimator::evaluate(), MomentumEstimator::makeClone(), and MomentumEstimator::putSpecial().

◆ phases

VectorSoaContainer<RealType, 2> phases

phases

Definition at line 61 of file MomentumEstimator.h.

Referenced by MomentumEstimator::evaluate(), MomentumEstimator::putSpecial(), and MomentumEstimator::resize().

◆ phases_vPos

std::vector<VectorSoaContainer<RealType, 2> > phases_vPos

phases of vPos

Definition at line 63 of file MomentumEstimator.h.

Referenced by MomentumEstimator::evaluate(), MomentumEstimator::putSpecial(), and MomentumEstimator::resize().

◆ psi_ratios

std::vector<ValueType> psi_ratios

wavefunction ratios

Definition at line 55 of file MomentumEstimator.h.

Referenced by MomentumEstimator::evaluate(), MomentumEstimator::MomentumEstimator(), MomentumEstimator::putSpecial(), and MomentumEstimator::resize().

◆ psi_ratios_all

Matrix<ValueType> psi_ratios_all

wavefunction ratios all samples

Definition at line 57 of file MomentumEstimator.h.

Referenced by MomentumEstimator::evaluate(), MomentumEstimator::putSpecial(), and MomentumEstimator::resize().

◆ refPsi

TrialWaveFunction& refPsi

reference to the trial wavefunction for ratio evaluations

Definition at line 45 of file MomentumEstimator.h.

Referenced by MomentumEstimator::evaluate().

◆ twist

PosType twist

Definition at line 72 of file MomentumEstimator.h.

Referenced by MomentumEstimator::MomentumEstimator(), and MomentumEstimator::putSpecial().

◆ vPos

std::vector<PosType> vPos

sample positions

Definition at line 53 of file MomentumEstimator.h.

Referenced by MomentumEstimator::evaluate(), MomentumEstimator::putSpecial(), and MomentumEstimator::resize().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCHamiltonians/MomentumEstimator.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCHamiltonians/MomentumEstimator.cpp

Public Member Functions

Public Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ MomentumEstimator()

Member Function Documentation

◆ addObservables() [1/2]

◆ addObservables() [2/2]

◆ dependsOnWaveFunction()

◆ evaluate()

◆ get()

◆ getClassName()

◆ makeClone()

◆ put()

◆ putSpecial()

◆ registerCollectables()

◆ resetTargetParticleSet()

◆ resize()

◆ setObservables()

◆ setParticlePropertyList()

◆ setRandomGenerator()

Member Data Documentation

◆ hdf5_out

◆ kdotp

◆ kPoints

◆ kWeights

◆ lattice_

◆ M

◆ myRNG

◆ nofK

◆ norm_nofK

◆ phases

◆ phases_vPos

◆ psi_ratios

◆ psi_ratios_all

◆ refPsi

◆ twist

◆ vPos