"Estimator" to produce files for orbital plotting. More...

Inheritance diagram for OrbitalImages:

Collaboration diagram for OrbitalImages:

Public Types
enum	{ DIM = OHMMS_DIM }

enum	derivative_types_enum { value_d = 0, gradient_d, laplacian_d }
	derivative types More...

enum	value_types_enum { real_val = 0, imag_val, abs_val, abs2_val }
	options for orbital value to write More...

enum	formats_enum { xsf = 0 }
	options for orbital output file format More...

using	ValueVector = SPOSet::ValueVector

using	GradVector = SPOSet::GradVector

using	Lattice_t = ParticleSet::ParticleLayout

using	PSPool = std::map< std::string, const std::unique_ptr< ParticleSet > >

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 > >

Public Member Functions
	OrbitalImages (ParticleSet &P, const PSPool &PSP, Communicate *mpicomm, const SPOMap &spomap)

	OrbitalImages (const OrbitalImages &other)

std::string	getClassName () const override
	return class name More...

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

bool	put (xmlNodePtr cur) override
	read xml input More...

Return_t	evaluate (ParticleSet &P) override
	hijack estimator evaluate to evaluate and write all orbitals More...

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	resetTargetParticleSet (ParticleSet &P) override
	Reset the data with the target ParticleSet. More...

void	setObservables (PropertySetType &plist) override
	Set the values evaluated by this object to plist Default implementation is to assign Value which is updated by evaluate function using my_index_. More...

void	setParticlePropertyList (PropertySetType &plist, int offset) override

void	checkout_scalar_arrays (TraceManager &tm)

void	collect_scalar_samples ()

void	delete_scalar_arrays ()

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

void	report (const std::string &pad)
	write brief report of configuration data More...

void	write_orbital (const std::string &sponame, int index, std::vector< ValueType > &orb, value_types_enum value_type, derivative_types_enum derivative_type=value_d, int dimension=0)
	write a single orbital to file More...

void	write_orbital_xsf (const std::string &sponame, int index, std::vector< ValueType > &orb, value_types_enum value_type, derivative_types_enum derivative_type=value_d, int dimension=0)
	write a single orbital to an xsf file More...

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

virtual	~OperatorBase ()=default

virtual bool	dependsOnWaveFunction () const
	return true if this operator depends on a wavefunction More...

std::bitset< 8 > &	getUpdateMode () noexcept
	get update_mode_ reference More...

Return_t	getValue () const noexcept
	get a copy of value_ More...

std::string	getName () const noexcept
	getter a copy of my_name_, rvalue small string optimization More...

void	setName (const std::string name) noexcept
	Set my_name member, uses small string optimization (pass by value) More...

TraceRequest &	getRequest () noexcept
	Get request_ member. More...

virtual void	registerObservables (std::vector< ObservableHelper > &h5desc, hdf_archive &file) const
	add to observable descriptor for hdf5 The default implementation is to register a scalar for this->value_ More...

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

virtual void	add2Hamiltonian (ParticleSet &qp, TrialWaveFunction &psi, QMCHamiltonian &targetH)
	TODO: add docs. More...

virtual void	getRequiredTraces (TraceManager &tm)
	TODO: add docs. More...

virtual void	informOfPerParticleListener ()

bool	isClassical () const noexcept

bool	isQuantum () const noexcept

bool	isClassicalClassical () const noexcept

bool	isQuantumClassical () const noexcept

bool	isQuantumQuantum () const noexcept

bool	getMode (const int i) const noexcept
	Return the mode i. More...

bool	isNonLocal () const noexcept
	TODO: add docs. More...

bool	hasListener () const noexcept

void	contributeTraceQuantities ()
	Make trace quantities available. More...

void	checkoutTraceQuantities (TraceManager &tm)
	Checkout trace arrays Derived classes must guard individual checkouts using request info. More...

void	collectScalarTraces ()
	Collect scalar trace data. More...

void	deleteTraceQuantities ()
	delete trace arrays More...

Public Attributes
const PSPool &	psetpool
	at put() ion particleset is obtained from ParticleSetPool More...

ParticleSet *	Peln
	electron particleset More...

ParticleSet *	Pion
	ion particleset More...

Communicate *	comm
	mpi communicator More...

formats_enum	format
	file format selection More...

std::vector< value_types_enum >	value_types
	orbital value selections More...

bool	derivatives
	write out derivatives in addition to values More...

std::vector< std::string >	sposet_names
	names of sposets to evaluate More...

const std::shared_ptr< std::vector< std::vector< int > > >	sposet_indices
	indices of orbitals within each sposet to evaluate More...

std::vector< std::unique_ptr< SPOSet > >	sposets
	sposets obtained by name from SPOMap More...

bool	center_grid
	evaluate points at grid cell centers instead of edges More...

Lattice_t	cell
	cell bounding the evaluation grid, default is simulation cell More...

PosType	corner
	location of cell corner, positions in the cell are corner+uvec*cell More...

TinyVector< int, DIM >	grid
	number of grid points in each direction (cell axis) More...

TinyVector< int, DIM >	gdims
	stride to generate grid in arbitrary dimensions More...

int	npoints
	total number of grid points More...

int	batch_size
	number of orbitals to store in memory at a time (batch_size*npoints) More...

ValueVector	spo_vtmp
	temporary vector to hold values of all orbitals at a single point More...

GradVector	spo_gtmp
	temporary vector to hold gradients of all orbitals at a single point More...

ValueVector	spo_ltmp
	temporary vector to hold laplacians of all orbitals at a single point More...

Array< ValueType, 2 >	batch_values
	temporary array to hold values of a batch of orbitals at all grid points More...

Array< GradType, 2 >	batch_gradients
	temporary array to hold gradients of a batch of orbitals at all grid points More...

Array< ValueType, 2 >	batch_laplacians
	temporary array to hold laplacians of a batch of orbitals at all grid points More...

std::vector< ValueType >	orbital
	temporary array to hold values of a single orbital at all grid points More...

Private Attributes
const SPOMap &	spomap_
	reference to the sposet_builder_factory More...

Additional Inherited Members
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

"Estimator" to produce files for orbital plotting.

Orbitals are evaluated on a uniform grid and written to ascii files. Only format currently supported is xsf (XCrySDen). Can print real, imag, abs, and abs^2 of each orbital. This class should work with any SPOSet. All work is performed by omp thread 0 of mpi task 0.

TO USE THIS YOU NEED TO KNOW THE NAME OF THE SPOSET(S)!!! For example, using sposet_builder the names are prominently displayed:

<sposet_builder type="bspline" href="pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" version="0.10"> <sposet type="bspline" name="spo_ud" size="2" spindataset="0"> </sposet_builder>

In this case a single sposet named "spo_ud" exists.

If you are using Slater-Jastrow w/o sposet_builder the sposets should be named updet and downdet.

To make xsf files, add xml similar to the following to <hamiltonian>:

minimal working example: single sposet named spo_ud on a 20x20x20 grid

as above, but print real, imag, abs, and abs^2 of orbitals (default real)
<estimator name="OrbitalImages" type="orbitalimages" ions="ion0"> <parameter name="sposets"> spo_ud </parameter> <parameter name="grid"> 20 20 20 </parameter> <parameter name="value"> real imag abs abs2 </parameter> </estimator>

up and down sposets named spo_u and spo_d w/ individual orbitals selected
<estimator name="OrbitalImages" type="orbitalimages" ions="ion0"> <parameter name="sposets"> spo_u spo_d </parameter> <parameter name="spo_u"> 13 24 37 </parameter> <parameter name="spo_d"> 10 18 29 41 </parameter> <parameter name="grid"> 20 20 20 </parameter> <parameter name="value"> real imag abs abs2 </parameter> </estimator>

user defined cell by cell center and axes (openbc's, subset of pbc cell)

user defined cell by cell corner and axes (default corner is 0 0 0)

store only a batch of orbital values in memory this can save on memory for very large grids but will evaluate all orbitals #orbitals/batch_size times

Definition at line 106 of file OrbitalImages.h.

Member Typedef Documentation

◆ GradVector

using GradVector = SPOSet::GradVector

Definition at line 115 of file OrbitalImages.h.

◆ Lattice_t

using Lattice_t = ParticleSet::ParticleLayout

Definition at line 116 of file OrbitalImages.h.

◆ PSPool

using PSPool = std::map<std::string, const std::unique_ptr<ParticleSet> >

Definition at line 117 of file OrbitalImages.h.

◆ ValueVector

using ValueVector = SPOSet::ValueVector

Definition at line 114 of file OrbitalImages.h.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum

Enumerator
DIM

Definition at line 109 of file OrbitalImages.h.

   {
     DIM = OHMMS_DIM
   };

◆ derivative_types_enum

enum derivative_types_enum

derivative types

Enumerator
value_d
gradient_d
laplacian_d

Definition at line 120 of file OrbitalImages.h.

   {
     value_d = 0,
     gradient_d,
     laplacian_d
   };

◆ formats_enum

enum formats_enum

options for orbital output file format

Enumerator
xsf

Definition at line 138 of file OrbitalImages.h.

   {
     xsf = 0
   };

◆ value_types_enum

enum value_types_enum

options for orbital value to write

Enumerator
real_val
imag_val
abs_val
abs2_val

Definition at line 129 of file OrbitalImages.h.

   {
     real_val = 0,
     imag_val,
     abs_val,
     abs2_val
   };

Constructor & Destructor Documentation

◆ OrbitalImages() [1/2]

OrbitalImages	(	ParticleSet &	P,
		const PSPool &	PSP,
		Communicate *	mpicomm,
		const SPOMap &	spomap
	)

Definition at line 22 of file OrbitalImages.cpp.

References OrbitalImages::comm, and OrbitalImages::Peln.

     : psetpool(PSP), sposet_indices(std::make_shared<std::vector<std::vector<int>>>()), spomap_(spomap)
 {
   //keep the electron particle to get the cell later, if necessary
   Peln = &P;
 
   //keep the communicator to select master task for file write
   comm = mpicomm;
 }

◆ OrbitalImages() [2/2]

OrbitalImages ( const OrbitalImages & other )

Definition at line 32 of file OrbitalImages.cpp.

References OrbitalImages::sposets.

     : OperatorBase(other),
       psetpool(other.psetpool),
       Peln(other.Peln),
       Pion(other.Pion),
       comm(other.comm),
       format(other.format),
       value_types(other.value_types),
       derivatives(other.derivatives),
       sposet_names(other.sposet_names),
       sposet_indices(other.sposet_indices),
       center_grid(other.center_grid),
       cell(other.cell),
       corner(other.corner),
       grid(other.grid),
       gdims(other.gdims),
       npoints(other.npoints),
       batch_size(other.batch_size),
       spo_vtmp(other.spo_vtmp),
       spo_gtmp(other.spo_gtmp),
       spo_ltmp(other.spo_ltmp),
       batch_values(other.batch_values),
       batch_gradients(other.batch_gradients),
       batch_laplacians(other.batch_laplacians),
       orbital(other.orbital),
       spomap_(other.spomap_)
 {
   for (auto& element : other.sposets)
     sposets.push_back(element->makeClone());
 }

Member Function Documentation

◆ addObservables()

void addObservables	(	PropertySetType &	plist,
		BufferType &	collectables
	)

inlineoverridevirtual

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 235 of file OrbitalImages.h.

235 {}

◆ checkout_scalar_arrays()

void checkout_scalar_arrays ( TraceManager & tm )

inline

Definition at line 243 of file OrbitalImages.h.

243 {}

◆ collect_scalar_samples()

void collect_scalar_samples ( )

inline

Definition at line 244 of file OrbitalImages.h.

244 {}

◆ delete_scalar_arrays()

void delete_scalar_arrays ( )

inline

Definition at line 245 of file OrbitalImages.h.

245 {}

◆ evaluate()

OrbitalImages::Return_t evaluate ( ParticleSet & P )

overridevirtual

hijack estimator evaluate to evaluate and write all orbitals

Implements OperatorBase.

Definition at line 306 of file OrbitalImages.cpp.

References APP_ABORT, qmcplusplus::app_log(), Communicate::barrier(), OrbitalImages::batch_gradients, OrbitalImages::batch_laplacians, OrbitalImages::batch_size, OrbitalImages::batch_values, OrbitalImages::cell, OrbitalImages::center_grid, OrbitalImages::comm, OrbitalImages::corner, OrbitalImages::derivatives, OrbitalImages::DIM, SPOSet::evaluateValue(), SPOSet::evaluateVGL(), OrbitalImages::gdims, OrbitalImages::gradient_d, OrbitalImages::grid, OrbitalImages::laplacian_d, ParticleSet::makeMove(), omptarget::min(), OrbitalImages::npoints, omp_get_thread_num(), OrbitalImages::orbital, ParticleSet::R, Communicate::rank(), ParticleSet::rejectMove(), Array< T, D, ALLOC >::resize(), SPOSet::size(), OrbitalImages::spo_gtmp, OrbitalImages::spo_ltmp, OrbitalImages::spo_vtmp, OrbitalImages::sposet_names, OrbitalImages::sposets, CrystalLattice< T, D >::toCart(), OrbitalImages::value_types, and OrbitalImages::write_orbital().

 {
   //only the first thread of the master task writes the orbitals
   if (comm->rank() == 0 && omp_get_thread_num() == 0)
   {
     app_log() << std::endl;
     app_log() << "OrbitalImages::evaluate  writing orbital images" << std::endl;
 
     //create the grid points by mapping point index into D-dim points
     app_log() << "  generating grid " << grid << std::endl;
     std::vector<PosType> rpoints;
     rpoints.resize(npoints);
     PosType u, du;
     for (int d = 0; d < DIM; ++d)
       du[d] += 1.0 / grid[d];
     for (int p = 0; p < npoints; ++p)
     {
       int nrem = p;
       for (int d = DIM - 1; d > 0; --d)
       {
         int ind = nrem / gdims[d];
         u[d]    = ind * du[d];
         nrem -= ind * gdims[d];
       }
       u[0] = nrem * du[0];
       if (center_grid)
         u += 0.5 * du;
       rpoints[p] = cell.toCart(u) + corner;
     }
 
     //evaluate and write the orbitals for each sposet
     app_log() << "  evaluating all orbitals" << std::endl;
     for (int i = 0; i < sposets.size(); ++i)
     {
       //get sposet information
       const std::string& sposet_name = sposet_names[i];
       app_log() << "  evaluating orbitals in " + sposet_name + " on the grid" << std::endl;
       std::vector<int>& sposet_inds = (*sposet_indices)[i];
       SPOSet& sposet                = *sposets[i];
       int nspo                      = sposet_inds.size();
 
       //set the batch size
       int bsize = batch_size;
       if (bsize == -1)
         bsize = nspo;
 
       //resize temporary evaluation arrays
       spo_vtmp.resize(sposet.size());
       batch_values.resize(npoints, bsize);
       orbital.resize(npoints);
       if (derivatives)
       {
         spo_gtmp.resize(sposet.size());
         spo_ltmp.resize(sposet.size());
         batch_gradients.resize(npoints, bsize);
         batch_laplacians.resize(npoints, bsize);
       }
 
       //loop over orbitals one batch at a time (batch_size orbitals)
       int bstart = 0;
       int bend   = std::min(bsize, nspo);
       while (bstart < nspo)
       {
         //fill up the temporary storage for a batch of orbitals
         app_log() << "    evaluating orbital batch " << bstart << " to " << bend << " out of " << nspo << std::endl;
         for (int p = 0; p < npoints; ++p)
         {
           P.makeMove(0, rpoints[p] - P.R[0]);
           if (!derivatives)
           {
             sposet.evaluateValue(P, 0, spo_vtmp); //note that ALL orbitals are evaluated each time
             for (int b = bstart, ib = 0; b < bend; ++b, ++ib)
               batch_values(p, ib) = spo_vtmp[sposet_inds[b]];
           }
           else
           {
             sposet.evaluateVGL(P, 0, spo_vtmp, spo_gtmp, spo_ltmp);
             for (int b = bstart, ib = 0; b < bend; ++b, ++ib)
               batch_values(p, ib) = spo_vtmp[sposet_inds[b]];
             for (int b = bstart, ib = 0; b < bend; ++b, ++ib)
               batch_gradients(p, ib) = spo_gtmp[sposet_inds[b]];
             for (int b = bstart, ib = 0; b < bend; ++b, ++ib)
               batch_laplacians(p, ib) = spo_ltmp[sposet_inds[b]];
           }
           P.rejectMove(0);
         }
         //write out the batch one orbital at a time for each value type requested
         app_log() << "    writing all orbitals in the batch" << std::endl;
         for (int b = bstart, ib = 0; b < bend; ++b, ++ib)
         {
           //transfer strided orbital info into contiguous array
           for (int p = 0; p < npoints; ++p)
             orbital[p] = batch_values(p, ib);
           //write one file for each value type (real, imag, etc) selected
           for (int iv = 0; iv < value_types.size(); ++iv)
             write_orbital(sposet_name, sposet_inds[b], orbital, value_types[iv]);
         }
         if (derivatives)
         {
           for (int b = bstart, ib = 0; b < bend; ++b, ++ib)
           {
             for (int d = 0; d < DIM; ++d)
             {
               for (int p = 0; p < npoints; ++p)
                 orbital[p] = batch_gradients(p, ib)[d];
               for (int iv = 0; iv < value_types.size(); ++iv)
                 write_orbital(sposet_name, sposet_inds[b], orbital, value_types[iv], gradient_d, d);
             }
           }
           for (int b = bstart, ib = 0; b < bend; ++b, ++ib)
           {
             for (int p = 0; p < npoints; ++p)
               orbital[p] = batch_laplacians(p, ib);
             for (int iv = 0; iv < value_types.size(); ++iv)
               write_orbital(sposet_name, sposet_inds[b], orbital, value_types[iv], laplacian_d);
           }
         }
         bstart = bend;
         bend += bsize;
         bend = std::min(bend, nspo);
       }
     }
 
     app_log() << "OrbitalImages::evaluate  orbital images written successfully, exiting.\n" << std::endl;
     APP_ABORT("  Not a fatal error, just exiting.");
   }
 
   //make sure no other process runs off
   comm->barrier();
 
   return 0.0;
 }

◆ get()

bool get ( std::ostream & os ) const

inlineoverridevirtual

write about the class

Implements OperatorBase.

Definition at line 249 of file OrbitalImages.h.

249 { return false; }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements OperatorBase.

Definition at line 220 of file OrbitalImages.h.

220 { return "OrbitalImages"; }

◆ makeClone()

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

finalvirtual

Implements OperatorBase.

Definition at line 63 of file OrbitalImages.cpp.

References qmcplusplus::clone.

 {
   //cloning shouldn't strictly be necessary, but do it right just in case
   std::unique_ptr<OrbitalImages> clone = std::make_unique<OrbitalImages>(*this);
   clone->Peln                          = &P;
   return clone;
 }

◆ put()

bool put ( xmlNodePtr cur )

overridevirtual

read xml input

Implements OperatorBase.

Definition at line 72 of file OrbitalImages.cpp.

References OrbitalImages::abs2_val, OrbitalImages::abs_val, OhmmsAttributeSet::add(), APP_ABORT, qmcplusplus::app_log(), OrbitalImages::batch_size, OrbitalImages::cell, CrystalLattice< T, D >::Center, OrbitalImages::center_grid, OrbitalImages::corner, OrbitalImages::derivatives, OrbitalImages::DIM, OrbitalImages::format, OrbitalImages::gdims, ParticleSet::get(), ParticleSet::getLattice(), getXMLAttributeValue(), OrbitalImages::grid, OrbitalImages::imag_val, qmcplusplus::n, OperatorBase::name_, OrbitalImages::npoints, OrbitalImages::Peln, OrbitalImages::Pion, OrbitalImages::psetpool, OhmmsAttributeSet::put(), putContent(), OrbitalImages::real_val, OrbitalImages::report(), CrystalLattice< T, D >::set(), OrbitalImages::spomap_, OrbitalImages::sposet_indices, OrbitalImages::sposet_names, OrbitalImages::sposets, OrbitalImages::value_types, and OrbitalImages::xsf.

 {
   app_log() << "OrbitalImages::put" << std::endl;
 
   //set defaults
   name_       = "OrbitalImages";
   derivatives = false;
   center_grid = false;
   corner      = 0.0;
   batch_size  = -1;
 
   //read simple attributes
   std::string write_report = "yes";
   std::string ion_psname   = "ion0";
   OhmmsAttributeSet attrib;
   attrib.add(name_, "name");
   attrib.add(ion_psname, "ions");
   attrib.add(write_report, "report");
   attrib.put(cur);
 
   //read parameters
   bool have_grid   = false;
   bool have_center = false;
   bool have_corner = false;
   bool have_cell   = false;
 
   PosType center;
   Tensor<RealType, DIM> axes;
   std::vector<std::string> valtypes;
   std::vector<std::string> dertypes;
   std::string file_format = "xsf";
   std::string der_str     = "no";
   std::string cg_str      = "no";
 
   xmlNodePtr element = cur->xmlChildrenNode;
   std::vector<xmlNodePtr> other_elements;
   while (element != NULL)
   {
     std::string ename((const char*)element->name);
     if (ename == "parameter")
     {
       const std::string name(getXMLAttributeValue(element, "name"));
       if (name == "sposets")
         putContent(sposet_names, element);
       else if (name == "batch_size")
         putContent(batch_size, element);
       else if (name == "grid")
       {
         have_grid = true;
         putContent(grid, element);
       }
       else if (name == "center_grid")
         putContent(cg_str, element);
       else if (name == "corner")
       {
         have_corner = true;
         putContent(corner, element);
       }
       else if (name == "center")
       {
         have_center = true;
         putContent(center, element);
       }
       else if (name == "cell")
       {
         have_cell = true;
         putContent(axes, element);
       }
       else if (name == "value")
         putContent(valtypes, element);
       else if (name == "derivatives")
         putContent(der_str, element);
       else if (name == "format")
         putContent(file_format, element);
       else
         other_elements.push_back(element);
     }
     element = element->next;
   }
 
   derivatives = der_str == "yes";
   center_grid = cg_str == "yes";
 
   //second pass parameter read to get orbital indices
   //  each parameter is named after the corresponding sposet
   sposet_indices->resize(sposet_names.size());
   for (int n = 0; n < other_elements.size(); ++n)
   {
     xmlNodePtr element = other_elements[n];
     std::string ename((const char*)element->name);
     if (ename == "parameter")
     {
       const std::string name(getXMLAttributeValue(element, "name"));
       for (int i = 0; i < sposet_names.size(); ++i)
         if (name == sposet_names[i])
           putContent((*sposet_indices)[i], element);
     }
   }
 
   //check that the value types requested are reasonable
   for (int i = 0; i < valtypes.size(); ++i)
   {
     const std::string& valtype = valtypes[i];
     if (valtype == "real")
       value_types.push_back(real_val);
     else if (valtype == "imag")
       value_types.push_back(imag_val);
     else if (valtype == "abs")
       value_types.push_back(abs_val);
     else if (valtype == "abs2")
       value_types.push_back(abs2_val);
     else
     {
       APP_ABORT("OrbitalImages::put  value type " + valtype + " is unsupported\n  valid options are: value, abs, abs2");
     }
   }
   if (value_types.size() == 0)
     value_types.push_back(real_val);
 
   //check the format
   if (file_format == "xsf")
     format = xsf;
   else
   {
     APP_ABORT("OrbitalImages::put  file format " + file_format + " is invalid\n  valid options are: xsf");
   }
 
   //get the ion particleset
   if (auto pit = psetpool.find(ion_psname); pit == psetpool.end())
   {
     APP_ABORT("OrbitalImages::put  ParticleSet " + ion_psname + " does not exist");
   }
   else
     Pion = pit->second.get();
 
   app_log() << "  getting sposets" << std::endl;
 
   // get the sposets for image output
   if (sposet_names.size() == 0)
     APP_ABORT("OrbitalImages::put  must have at least one sposet");
   for (int i = 0; i < sposet_names.size(); ++i)
   {
     auto spo_it = spomap_.find(sposet_names[i]);
     if (spo_it == spomap_.end())
       throw std::runtime_error("OrbitalImages::put  sposet " + sposet_names[i] + " does not exist.");
 
     sposets.push_back(spo_it->second->makeClone());
     auto& sposet      = sposets.back();
     auto& sposet_inds = (*sposet_indices)[i];
     if (sposet_inds.size() == 0)
       for (int n = 0; n < sposet->size(); ++n)
         sposet_inds.push_back(n);
     for (int n = 0; n < sposet_inds.size(); ++n)
     {
       int index = sposet_inds[n];
       if (index < 0 || index > sposet->size())
       {
         app_log() << "\nindex for sposet " << sposet_names[i] << " is out of range\nindex must be between 0 and "
                   << sposet->size() - 1 << "\nyou provided: " << index << std::endl;
         APP_ABORT("OrbitalImages::put  sposet index out of range, see message above");
       }
     }
   }
 
   //check that the grid and cell are properly defined
   if (!have_grid)
     APP_ABORT("OrbitalImages::put  must provide grid");
   if (have_corner && have_center)
     APP_ABORT("OrbitalImages::put  corner and center are provided, this is ambiguous");
   if (have_cell)
   {
     cell.set(axes);
     if (!have_corner && !have_center)
       APP_ABORT("OrbitalImages::put  must provide corner or center");
   }
   else
     cell = Peln->getLattice();
 
   //calculate the cell corner in the case that the cell center is provided
   if (have_center)
     corner = center - cell.Center;
 
   //get the number of grid points
   npoints = 1;
   for (int d = 0; d < DIM; ++d)
     npoints *= grid[d];
 
   //get grid strides in D dimensions
   gdims[0] = 1;
   for (int d = 1; d < DIM; ++d)
     gdims[d] = gdims[d - 1] * grid[d - 1];
 
   //write a brief report to the log file
   if (write_report == "yes")
     report("  ");
 
   app_log() << "end OrbitalImages::put" << std::endl;
   return true;
 }

◆ registerCollectables()

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

inlineoverridevirtual

Reimplemented from OperatorBase.

Definition at line 236 of file OrbitalImages.h.

236 {}

◆ report()

void report ( const std::string & pad )

write brief report of configuration data

Definition at line 273 of file OrbitalImages.cpp.

References qmcplusplus::app_log(), OrbitalImages::cell, CrystalLattice< T, D >::Center, OrbitalImages::center_grid, OrbitalImages::corner, OrbitalImages::derivatives, OrbitalImages::DIM, OrbitalImages::grid, qmcplusplus::n, OrbitalImages::npoints, CrystalLattice< T, D >::Rv, SPOSet::size(), OrbitalImages::sposet_indices, OrbitalImages::sposet_names, and OrbitalImages::sposets.

Referenced by OrbitalImages::put().

 {
   app_log() << pad << "OrbitalImages report" << std::endl;
   app_log() << pad << "  derivatives = " << derivatives << std::endl;
   app_log() << pad << "  nsposets    = " << sposets.size() << " " << sposet_names.size() << " "
             << sposet_indices->size() << std::endl;
   for (int i = 0; i < sposet_names.size(); ++i)
   {
     std::vector<int>& sposet_inds = (*sposet_indices)[i];
     SPOSet& sposet                = *sposets[i];
     if (sposet_inds.size() == sposet.size())
       app_log() << pad << "  " << sposet_names[i] << " = all " << sposet.size() << " orbitals" << std::endl;
     else
     {
       app_log() << pad << "  " << sposet_names[i] << " =";
       for (int n = 0; n < sposet_inds.size(); ++n)
         app_log() << " " << sposet_inds[n];
       app_log() << std::endl;
     }
   }
   app_log() << pad << "  npoints     = " << npoints << std::endl;
   app_log() << pad << "  grid        = " << grid << std::endl;
   app_log() << pad << "  corner      = " << corner << std::endl;
   app_log() << pad << "  center      = " << corner + cell.Center << std::endl;
   app_log() << pad << "  center_grid = " << center_grid << std::endl;
   app_log() << pad << "  cell " << std::endl;
   for (int d = 0; d < DIM; ++d)
     app_log() << pad << "    " << d << " " << cell.Rv[d] << std::endl;
   app_log() << pad << "  end cell " << std::endl;
   app_log() << pad << "end OrbitalImages report" << std::endl;
 }

◆ resetTargetParticleSet()

void resetTargetParticleSet ( ParticleSet & P )

inlineoverridevirtual

Reset the data with the target ParticleSet.

Parameters

P	new target ParticleSet

Implements OperatorBase.

Definition at line 239 of file OrbitalImages.h.

239 {}

◆ setObservables()

void setObservables ( PropertySetType & plist )

inlineoverridevirtual

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 240 of file OrbitalImages.h.

240 {}

◆ setParticlePropertyList()

void setParticlePropertyList	(	PropertySetType &	plist,
		int	offset
	)

inlineoverridevirtual

Reimplemented from OperatorBase.

Definition at line 241 of file OrbitalImages.h.

241 {}

◆ write_orbital()

void write_orbital	(	const std::string &	sponame,
		int	index,
		std::vector< ValueType > &	orb,
		value_types_enum	value_type,
		derivative_types_enum	derivative_type = `value_d`,
		int	dimension = `0`
	)

write a single orbital to file

Definition at line 440 of file OrbitalImages.cpp.

References OrbitalImages::format, OrbitalImages::write_orbital_xsf(), and OrbitalImages::xsf.

Referenced by OrbitalImages::evaluate().

 {
   //only xsf format is supported for now
   if (format == xsf)
     write_orbital_xsf(sponame, index, orb, value_type, derivative_type, dimension);
 }

◆ write_orbital_xsf()

void write_orbital_xsf	(	const std::string &	sponame,
		int	index,
		std::vector< ValueType > &	orb,
		value_types_enum	value_type,
		derivative_types_enum	derivative_type = `value_d`,
		int	dimension = `0`
	)

write a single orbital to an xsf file

Definition at line 453 of file OrbitalImages.cpp.

References qmcplusplus::Units::distance::A, qmcplusplus::Units::A, qmcplusplus::abs(), OrbitalImages::abs2_val, OrbitalImages::abs_val, APP_ABORT, qmcplusplus::app_log(), B(), qmcplusplus::Units::B, OrbitalImages::cell, qmcplusplus::convert(), qmcplusplus::Units::convert(), OrbitalImages::corner, OrbitalImages::DIM, ParticleSet::getLattice(), ParticleSet::getTotalNum(), OrbitalImages::gradient_d, OrbitalImages::grid, qmcplusplus::imag(), OrbitalImages::imag_val, OrbitalImages::laplacian_d, OrbitalImages::npoints, OrbitalImages::Peln, OrbitalImages::Pion, ParticleSet::R, qmcplusplus::real(), OrbitalImages::real_val, CrystalLattice< T, D >::Rv, ParticleSet::species_from_index(), qmcplusplus::SUPERCELL_BULK, and OrbitalImages::value_d.

Referenced by OrbitalImages::write_orbital().

 {
   using Units::A;
   using Units::B;
   using Units::convert;
 
   //generate file name
   std::array<char, 100> filename;
   int file_len{0};
   if (derivative_type == value_d)
   {
     if (value_type == real_val)
       file_len = std::snprintf(filename.data(), filename.size(), "%s_orbital_%04d.xsf", sponame.c_str(), index);
     else if (value_type == imag_val)
       file_len = std::snprintf(filename.data(), filename.size(), "%s_orbital_%04d_imag.xsf", sponame.c_str(), index);
     else if (value_type == abs_val)
       file_len = std::snprintf(filename.data(), filename.size(), "%s_orbital_%04d_abs.xsf", sponame.c_str(), index);
     else if (value_type == abs2_val)
       file_len = std::snprintf(filename.data(), filename.size(), "%s_orbital_%04d_abs2.xsf", sponame.c_str(), index);
   }
   else if (derivative_type == gradient_d)
   {
     if (value_type == real_val)
       file_len = std::snprintf(filename.data(), filename.size(), "%s_orbital_%04d_grad%1d.xsf", sponame.c_str(), index,
                                dimension);
     else if (value_type == imag_val)
       file_len = std::snprintf(filename.data(), filename.size(), "%s_orbital_%04d_grad%1d_imag.xsf", sponame.c_str(),
                                index, dimension);
     else if (value_type == abs_val)
       file_len = std::snprintf(filename.data(), filename.size(), "%s_orbital_%04d_grad%1d_abs.xsf", sponame.c_str(),
                                index, dimension);
     else if (value_type == abs2_val)
       file_len = std::snprintf(filename.data(), filename.size(), "%s_orbital_%04d_grad%1d_abs2.xsf", sponame.c_str(),
                                index, dimension);
   }
   else if (derivative_type == laplacian_d)
   {
     if (value_type == real_val)
       file_len = std::snprintf(filename.data(), filename.size(), "%s_orbital_%04d_lap.xsf", sponame.c_str(), index);
     else if (value_type == imag_val)
       file_len =
           std::snprintf(filename.data(), filename.size(), "%s_orbital_%04d_lap_imag.xsf", sponame.c_str(), index);
     else if (value_type == abs_val)
       file_len = std::snprintf(filename.data(), filename.size(), "%s_orbital_%04d_lap_abs.xsf", sponame.c_str(), index);
     else if (value_type == abs2_val)
       file_len =
           std::snprintf(filename.data(), filename.size(), "%s_orbital_%04d_lap_abs2.xsf", sponame.c_str(), index);
   }
   if (file_len < 0)
     throw std::runtime_error("Error generating filename");
   std::string output_name(filename.data(), file_len);
   app_log() << "      writing file: " << output_name << std::endl;
 
   //get the cell containing the ion positions
   //  assume the evaluation cell if any boundaries are open
   ParticleSet& Pc       = *Pion;
   const Lattice_t& Lbox = Peln->getLattice().SuperCellEnum == SUPERCELL_BULK ? Peln->getLattice() : cell;
 
   //open the file
   std::ofstream file;
   file.open(output_name, std::ios::out | std::ios::trunc);
   if (!file.is_open())
     APP_ABORT("OrbitalImages::write_orbital\n  failed to open file for output: " + output_name);
 
   //set the precision & number of columns
   file.precision(6);
   file << std::scientific;
   int columns = 5;
 
   //get the number of atoms
   int natoms = Pc.getTotalNum();
 
   //write the cell, atomic positions, and orbital to the file in xsf format
   file << " CRYSTAL" << std::endl;
   file << " PRIMVEC" << std::endl;
   for (int i = 0; i < DIM; ++i)
   {
     file << " ";
     for (int d = 0; d < DIM; ++d)
       file << "  " << convert(Lbox.Rv[i][d], B, A);
     file << std::endl;
   }
   file << " PRIMCOORD" << std::endl;
   file << "   " << natoms << "   1" << std::endl;
   for (int i = 0; i < natoms; ++i)
   {
     file << "   " << Pc.species_from_index(i);
     for (int d = 0; d < DIM; ++d)
       file << "  " << convert(Pc.R[i][d], B, A);
     file << std::endl;
   }
   file << " BEGIN_BLOCK_DATAGRID_3D" << std::endl;
   file << "   orbital " << index << std::endl;
   file << "   DATAGRID_3D_ORBITAL" << std::endl;
   file << "   ";
   for (int d = 0; d < DIM; ++d)
     file << "  " << grid[d];
   file << std::endl;
   file << "   ";
   for (int d = 0; d < DIM; ++d)
     file << "  " << convert(corner[d], B, A);
   file << std::endl;
   for (int i = 0; i < DIM; ++i)
   {
     file << "   ";
     for (int d = 0; d < DIM; ++d)
       file << "  " << convert(cell.Rv[i][d], B, A);
     file << std::endl;
   }
   file << "   ";
   if (value_type == real_val) // real part
     for (int p = 0; p < npoints; ++p)
     {
       file << "  " << real(orb[p]);
       if ((p + 1) % columns == 0)
         file << std::endl << "   ";
     }
   else if (value_type == imag_val) // imag part
     for (int p = 0; p < npoints; ++p)
     {
       file << "  " << imag(orb[p]);
       if ((p + 1) % columns == 0)
         file << std::endl << "   ";
     }
   else if (value_type == abs_val) // modulus
     for (int p = 0; p < npoints; ++p)
     {
       file << "  " << std::abs(orb[p]);
       if ((p + 1) % columns == 0)
         file << std::endl << "   ";
     }
   else if (value_type == abs2_val) // modulus^2
     for (int p = 0; p < npoints; ++p)
     {
       file << "  " << std::abs(orb[p]) * std::abs(orb[p]);
       if ((p + 1) % columns == 0)
         file << std::endl << "   ";
     }
   file << std::endl;
   file << "   END_DATAGRID_3D" << std::endl;
   file << " END_BLOCK_DATAGRID_3D" << std::endl;
 }

Member Data Documentation

◆ batch_gradients

Array<GradType, 2> batch_gradients

temporary array to hold gradients of a batch of orbitals at all grid points

Definition at line 208 of file OrbitalImages.h.

Referenced by OrbitalImages::evaluate().

◆ batch_laplacians

Array<ValueType, 2> batch_laplacians

temporary array to hold laplacians of a batch of orbitals at all grid points

Definition at line 211 of file OrbitalImages.h.

Referenced by OrbitalImages::evaluate().

◆ batch_size

int batch_size

number of orbitals to store in memory at a time (batch_size*npoints)

Definition at line 193 of file OrbitalImages.h.

Referenced by OrbitalImages::evaluate(), and OrbitalImages::put().

◆ batch_values

Array<ValueType, 2> batch_values

temporary array to hold values of a batch of orbitals at all grid points

Definition at line 205 of file OrbitalImages.h.

Referenced by OrbitalImages::evaluate().

◆ cell

Lattice_t cell

cell bounding the evaluation grid, default is simulation cell

Definition at line 178 of file OrbitalImages.h.

Referenced by OrbitalImages::evaluate(), OrbitalImages::put(), OrbitalImages::report(), and OrbitalImages::write_orbital_xsf().

◆ center_grid

bool center_grid

evaluate points at grid cell centers instead of edges

Definition at line 175 of file OrbitalImages.h.

Referenced by OrbitalImages::evaluate(), OrbitalImages::put(), and OrbitalImages::report().

◆ comm

Communicate* comm

mpi communicator

Definition at line 153 of file OrbitalImages.h.

Referenced by OrbitalImages::evaluate(), and OrbitalImages::OrbitalImages().

◆ corner

PosType corner

location of cell corner, positions in the cell are corner+uvec*cell

Definition at line 181 of file OrbitalImages.h.

Referenced by OrbitalImages::evaluate(), OrbitalImages::put(), OrbitalImages::report(), and OrbitalImages::write_orbital_xsf().

◆ derivatives

bool derivatives

write out derivatives in addition to values

Definition at line 163 of file OrbitalImages.h.

Referenced by OrbitalImages::evaluate(), OrbitalImages::put(), and OrbitalImages::report().

◆ format

formats_enum format

file format selection

Definition at line 157 of file OrbitalImages.h.

Referenced by OrbitalImages::put(), and OrbitalImages::write_orbital().

◆ gdims

TinyVector<int, DIM> gdims

stride to generate grid in arbitrary dimensions

Definition at line 187 of file OrbitalImages.h.

Referenced by OrbitalImages::evaluate(), and OrbitalImages::put().

◆ grid

TinyVector<int, DIM> grid

number of grid points in each direction (cell axis)

Definition at line 184 of file OrbitalImages.h.

Referenced by OrbitalImages::evaluate(), OrbitalImages::put(), OrbitalImages::report(), and OrbitalImages::write_orbital_xsf().

◆ npoints

int npoints

total number of grid points

Definition at line 190 of file OrbitalImages.h.

Referenced by OrbitalImages::evaluate(), OrbitalImages::put(), OrbitalImages::report(), and OrbitalImages::write_orbital_xsf().

◆ orbital

std::vector<ValueType> orbital

temporary array to hold values of a single orbital at all grid points

Definition at line 214 of file OrbitalImages.h.

Referenced by OrbitalImages::evaluate().

◆ Peln

ParticleSet* Peln

electron particleset

Definition at line 147 of file OrbitalImages.h.

Referenced by OrbitalImages::OrbitalImages(), OrbitalImages::put(), and OrbitalImages::write_orbital_xsf().

◆ Pion

ParticleSet* Pion

ion particleset

Definition at line 150 of file OrbitalImages.h.

Referenced by OrbitalImages::put(), and OrbitalImages::write_orbital_xsf().

◆ psetpool

const PSPool& psetpool

at put() ion particleset is obtained from ParticleSetPool

Definition at line 144 of file OrbitalImages.h.

Referenced by OrbitalImages::put().

◆ spo_gtmp

GradVector spo_gtmp

temporary vector to hold gradients of all orbitals at a single point

Definition at line 199 of file OrbitalImages.h.

Referenced by OrbitalImages::evaluate().

◆ spo_ltmp

ValueVector spo_ltmp

temporary vector to hold laplacians of all orbitals at a single point

Definition at line 202 of file OrbitalImages.h.

Referenced by OrbitalImages::evaluate().

◆ spo_vtmp

ValueVector spo_vtmp

temporary vector to hold values of all orbitals at a single point

Definition at line 196 of file OrbitalImages.h.

Referenced by OrbitalImages::evaluate().

◆ spomap_

const SPOMap& spomap_

private

reference to the sposet_builder_factory

Definition at line 273 of file OrbitalImages.h.

Referenced by OrbitalImages::put().

◆ sposet_indices

const std::shared_ptr<std::vector<std::vector<int> > > sposet_indices

indices of orbitals within each sposet to evaluate

Definition at line 169 of file OrbitalImages.h.

Referenced by OrbitalImages::put(), and OrbitalImages::report().

◆ sposet_names

std::vector<std::string> sposet_names

names of sposets to evaluate

Definition at line 166 of file OrbitalImages.h.

Referenced by OrbitalImages::evaluate(), OrbitalImages::put(), and OrbitalImages::report().

◆ sposets

std::vector<std::unique_ptr<SPOSet> > sposets

sposets obtained by name from SPOMap

Definition at line 172 of file OrbitalImages.h.

Referenced by OrbitalImages::evaluate(), OrbitalImages::OrbitalImages(), OrbitalImages::put(), and OrbitalImages::report().

◆ value_types

std::vector<value_types_enum> value_types

orbital value selections

Definition at line 160 of file OrbitalImages.h.

Referenced by OrbitalImages::evaluate(), and OrbitalImages::put().

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

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

Public Types

Public Member Functions

Public Attributes

Private Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ GradVector

◆ Lattice_t

◆ PSPool

◆ ValueVector

Member Enumeration Documentation

◆ anonymous enum

◆ derivative_types_enum

◆ formats_enum

◆ value_types_enum

Constructor & Destructor Documentation

◆ OrbitalImages() [1/2]

◆ OrbitalImages() [2/2]

Member Function Documentation

◆ addObservables()

◆ checkout_scalar_arrays()

◆ collect_scalar_samples()

◆ delete_scalar_arrays()

◆ evaluate()

◆ get()

◆ getClassName()

◆ makeClone()

◆ put()

◆ registerCollectables()

◆ report()

◆ resetTargetParticleSet()

◆ setObservables()

◆ setParticlePropertyList()

◆ write_orbital()

◆ write_orbital_xsf()

Member Data Documentation

◆ batch_gradients

◆ batch_laplacians

◆ batch_size

◆ batch_values

◆ cell

◆ center_grid

◆ comm

◆ corner

◆ derivatives

◆ format

◆ gdims

◆ grid

◆ npoints

◆ orbital

◆ Peln

◆ Pion

◆ psetpool

◆ spo_gtmp

◆ spo_ltmp

◆ spo_vtmp

◆ spomap_

◆ sposet_indices

◆ sposet_names

◆ sposets

◆ value_types