A derived classe from DistacneTableData, specialized for AB using a transposed form. More...

Inheritance diagram for SoaDistanceTableAB< T, D, SC >:

Collaboration diagram for SoaDistanceTableAB< T, D, SC >:

Public Member Functions
	SoaDistanceTableAB (const ParticleSet &source, ParticleSet &target)

void	resize ()

	SoaDistanceTableAB ()=delete

	SoaDistanceTableAB (const SoaDistanceTableAB &)=delete

void	evaluate (ParticleSet &P) override
	evaluate the full table More...

void	move (const ParticleSet &P, const PosType &rnew, const IndexType iat, bool prepare_old) override
	evaluate the temporary pair relations More...

void	update (IndexType iat) override
	update the stripe for jat-th particle More...

int	get_first_neighbor (IndexType iat, RealType &r, PosType &dr, bool newpos) const override
	find the first nearest neighbor More...

Public Member Functions inherited from DTD_BConds< T, D, SC >
	DTD_BConds (const CrystalLattice< T, D > &lat)
	constructor: doing nothing More...

T	apply_bc (TinyVector< T, D > &displ) const
	apply BC on displ and return \|displ\|^2 More...

void	apply_bc (std::vector< TinyVector< T, D >> &dr, std::vector< T > &r, std::vector< T > &rinv) const
	apply BC on dr and evaluate r and rinv More...

void	apply_bc (std::vector< TinyVector< T, D >> &dr, std::vector< T > &r) const

void	evaluate_rsquared (TinyVector< T, D > restrict dr, T restrict rr, int n)

Public Member Functions inherited from DistanceTableAB
	DistanceTableAB (const ParticleSet &source, const ParticleSet &target, DTModes modes)
	constructor using source and target ParticleSet More...

const std::vector< DistRow > &	getDistances () const
	return full table distances More...

const std::vector< DisplRow > &	getDisplacements () const
	return full table displacements More...

const DistRow &	getDistRow (int iel) const
	return a row of distances for a given target particle More...

const DisplRow &	getDisplRow (int iel) const
	return a row of displacements for a given target particle More...

const DistRow &	getTempDists () const
	return the temporary distances when a move is proposed More...

const DisplRow &	getTempDispls () const
	return the temporary displacements when a move is proposed More...

virtual const RealType *	getMultiWalkerDataPtr () const
	return multi-walker full (all pairs) distance table data pointer More...

virtual size_t	getPerTargetPctlStrideSize () const
	return stride of per target pctl data. full table data = stride * num of target particles More...

Public Member Functions inherited from DistanceTable
	DistanceTable (const ParticleSet &source, const ParticleSet &target, DTModes modes)
	constructor using source and target ParticleSet More...

	DistanceTable (const DistanceTable &)=delete
	copy constructor. deleted More...

virtual	~DistanceTable ()=default
	virutal destructor More...

DTModes	getModes () const
	get modes More...

void	setModes (DTModes modes)
	set modes More...

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

const ParticleSet &	get_origin () const
	returns the reference the origin particleset More...

size_t	centers () const
	returns the number of centers More...

size_t	targets () const
	returns the number of centers More...

size_t	sources () const
	returns the number of source particles More...

virtual void	mw_evaluate (const RefVectorWithLeader< DistanceTable > &dt_list, const RefVectorWithLeader< ParticleSet > &p_list) const

virtual void	mw_recompute (const RefVectorWithLeader< DistanceTable > &dt_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< bool > &recompute) const
	recompute multi walker internal data, recompute More...

virtual void	mw_move (const RefVectorWithLeader< DistanceTable > &dt_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< PosType > &rnew_list, const IndexType iat, bool prepare_old=true) const
	walker batched version of move. More...

virtual void	updatePartial (IndexType jat, bool from_temp)
	fill partially the distance table by the pair relations from the temporary or old particle position. More...

virtual void	mw_updatePartial (const RefVectorWithLeader< DistanceTable > &dt_list, IndexType jat, const std::vector< bool > &from_temp)
	walker batched version of updatePartial. More...

virtual void	finalizePbyP (const ParticleSet &P)
	finalize distance table calculation after particle-by-particle moves if update() doesn't make the table up-to-date during p-by-p moves finalizePbyP takes action to bring the table up-to-date More...

virtual void	mw_finalizePbyP (const RefVectorWithLeader< DistanceTable > &dt_list, const RefVectorWithLeader< ParticleSet > &p_list) const
	walker batched version of finalizePbyP If not DTModes::NEED_TEMP_DATA_ON_HOST, host distance table data is not updated at all during p-by-p Thus, a recompute is necessary to update the whole host distance table for consumers like the Coulomb potential. More...

void	print (std::ostream &os)

virtual void	createResource (ResourceCollection &collection) const
	initialize a shared resource and hand it to a collection More...

virtual void	acquireResource (ResourceCollection &collection, const RefVectorWithLeader< DistanceTable > &dt_list) const
	acquire a shared resource from a collection More...

virtual void	releaseResource (ResourceCollection &collection, const RefVectorWithLeader< DistanceTable > &dt_list) const
	return a shared resource to a collection More...

Private Attributes
NewTimer &	evaluate_timer_
	timer for evaluate() More...

NewTimer &	move_timer_
	timer for move() More...

NewTimer &	update_timer_
	timer for update() More...

Additional Inherited Members
Public Types inherited from DistanceTable
using	IndexType = QMCTraits::IndexType

using	RealType = QMCTraits::RealType

using	PosType = QMCTraits::PosType

using	DistRow = Vector< RealType, aligned_allocator< RealType > >

using	DisplRow = VectorSoaContainer< RealType, DIM >

Static Public Attributes inherited from DistanceTable
static constexpr unsigned	DIM = OHMMS_DIM

Protected Attributes inherited from DistanceTableAB
std::vector< DistRow >	distances_
	distances_[num_targets_][num_sources_], [i][3][j] = \|r_A2[j] - r_A1[i]\| Note: Derived classes decide if it is a memory view or the actual storage More...

std::vector< DisplRow >	displacements_
	displacements_[num_targets_][3][num_sources_], [i][3][j] = r_A2[j] - r_A1[i] Note: Derived classes decide if it is a memory view or the actual storage More...

DistRow	temp_r_
	temp_r More...

DisplRow	temp_dr_
	temp_dr More...

Protected Attributes inherited from DistanceTable
const ParticleSet &	origin_

const size_t	num_sources_

const size_t	num_targets_

const std::string	name_
	name of the table More...

DTModes	modes_
	operation modes defined by DTModes More...

Detailed Description

template<typename T, unsigned D, int SC>
struct qmcplusplus::SoaDistanceTableAB< T, D, SC >

A derived classe from DistacneTableData, specialized for AB using a transposed form.

Definition at line 26 of file SoaDistanceTableAB.h.

Constructor & Destructor Documentation

◆ SoaDistanceTableAB() [1/3]

SoaDistanceTableAB	(	const ParticleSet &	source,
		ParticleSet &	target
	)

inline

Definition at line 28 of file SoaDistanceTableAB.h.

References SoaDistanceTableAB< T, D, SC >::resize().

       : DTD_BConds<T, D, SC>(source.getLattice()),
         DistanceTableAB(source, target, DTModes::ALL_OFF),
         evaluate_timer_(createGlobalTimer(std::string("DTAB::evaluate_") + target.getName() + "_" + source.getName(),
                                           timer_level_fine)),
         move_timer_(createGlobalTimer(std::string("DTAB::move_") + target.getName() + "_" + source.getName(),
                                       timer_level_fine)),
         update_timer_(createGlobalTimer(std::string("DTAB::update_") + target.getName() + "_" + source.getName(),
                                         timer_level_fine))
   {
     resize();
   }

◆ SoaDistanceTableAB() [2/3]

SoaDistanceTableAB ( )

delete

◆ SoaDistanceTableAB() [3/3]

SoaDistanceTableAB ( const SoaDistanceTableAB< T, D, SC > & )

delete

Member Function Documentation

◆ evaluate()

void evaluate ( ParticleSet & P )

inlineoverridevirtual

evaluate the full table

Implements DistanceTable.

Definition at line 66 of file SoaDistanceTableAB.h.

References DistanceTableAB::displacements_, DistanceTableAB::distances_, SoaDistanceTableAB< T, D, SC >::evaluate_timer_, FairDivideAligned(), DynamicCoordinates::getAllParticlePos(), ParticleSet::getCoordinates(), DistanceTable::num_sources_, DistanceTable::num_targets_, omp_get_num_threads(), omp_get_thread_num(), DistanceTable::origin_, and ParticleSet::R.

   {
     ScopedTimer local_timer(evaluate_timer_);
 #pragma omp parallel
     {
       int first, last;
       FairDivideAligned(num_sources_, getAlignment<T>(), omp_get_num_threads(), omp_get_thread_num(), first, last);
 
       //be aware of the sign of Displacement
       for (int iat = 0; iat < num_targets_; ++iat)
         DTD_BConds<T, D, SC>::computeDistances(P.R[iat], origin_.getCoordinates().getAllParticlePos(),
                                                distances_[iat].data(), displacements_[iat], first, last);
     }
   }

◆ get_first_neighbor()

int get_first_neighbor	(	IndexType	iat,
		RealType &	r,
		PosType &	dr,
		bool	newpos
	)		const

inlineoverridevirtual

find the first nearest neighbor

Parameters

iat	source particle id
r	distance
dr	displacement
newpos	if true, use the data in temp_r_ and temp_dr_ for the proposed move. if false, use the data in distance_[iat] and displacements_[iat]

Returns: the id of the nearest particle, -1 not found

Implements DistanceTable.

Definition at line 103 of file SoaDistanceTableAB.h.

References DistanceTableAB::displacements_, DistanceTableAB::distances_, DistanceTable::num_sources_, DistanceTableAB::temp_dr_, and DistanceTableAB::temp_r_.

   {
     RealType min_dist = std::numeric_limits<RealType>::max();
     int index         = -1;
     if (newpos)
     {
       for (int jat = 0; jat < num_sources_; ++jat)
         if (temp_r_[jat] < min_dist)
         {
           min_dist = temp_r_[jat];
           index    = jat;
         }
       if (index >= 0)
       {
         r  = min_dist;
         dr = temp_dr_[index];
       }
     }
     else
     {
       for (int jat = 0; jat < num_sources_; ++jat)
         if (distances_[iat][jat] < min_dist)
         {
           min_dist = distances_[iat][jat];
           index    = jat;
         }
       if (index >= 0)
       {
         r  = min_dist;
         dr = displacements_[iat][index];
       }
     }
     assert(index >= 0 && index < num_sources_);
     return index;
   }

◆ move()

void move	(	const ParticleSet &	P,
		const PosType &	rnew,
		const IndexType	iat,
		bool	prepare_old
	)

inlineoverridevirtual

evaluate the temporary pair relations

Implements DistanceTable.

Definition at line 82 of file SoaDistanceTableAB.h.

References Vector< T, Alloc >::data(), DistanceTableAB::displacements_, DistanceTableAB::distances_, DynamicCoordinates::getAllParticlePos(), ParticleSet::getCoordinates(), DistanceTable::modes_, SoaDistanceTableAB< T, D, SC >::move_timer_, qmcplusplus::NEED_FULL_TABLE_ANYTIME, DistanceTable::num_sources_, DistanceTable::origin_, ParticleSet::R, DistanceTableAB::temp_dr_, and DistanceTableAB::temp_r_.

   {
     ScopedTimer local_timer(move_timer_);
     DTD_BConds<T, D, SC>::computeDistances(rnew, origin_.getCoordinates().getAllParticlePos(), temp_r_.data(), temp_dr_,
                                            0, num_sources_);
     // If the full table is not ready all the time, overwrite the current value.
     // If this step is missing, DT values can be undefined in case a move is rejected.
     if (!(modes_ & DTModes::NEED_FULL_TABLE_ANYTIME) && prepare_old)
       DTD_BConds<T, D, SC>::computeDistances(P.R[iat], origin_.getCoordinates().getAllParticlePos(),
                                              distances_[iat].data(), displacements_[iat], 0, num_sources_);
   }

◆ resize()

void resize ( )

inline

Definition at line 41 of file SoaDistanceTableAB.h.

References DistanceTableAB::displacements_, DistanceTableAB::distances_, DistanceTable::num_sources_, DistanceTable::num_targets_, VectorSoaContainer< T, D, Alloc >::resize(), Vector< T, Alloc >::resize(), DistanceTableAB::temp_dr_, and DistanceTableAB::temp_r_.

Referenced by SoaDistanceTableAB< T, D, SC >::SoaDistanceTableAB().

   {
     if (num_sources_ * num_targets_ == 0)
       return;
 
     // initialize memory containers and views
     const int num_sources_padded = getAlignedSize<T>(num_sources_);
     distances_.resize(num_targets_);
     displacements_.resize(num_targets_);
     for (int i = 0; i < num_targets_; ++i)
     {
       distances_[i].resize(num_sources_padded);
       displacements_[i].resize(num_sources_padded);
     }
 
     // The padding of temp_r_ and temp_dr_ is necessary for the memory copy in the update function
     // temp_r_ is padded explicitly while temp_dr_ is padded internally
     temp_r_.resize(num_sources_padded);
     temp_dr_.resize(num_sources_);
   }

◆ update()

void update ( IndexType iat )

inlineoverridevirtual

update the stripe for jat-th particle

Implements DistanceTable.

Definition at line 95 of file SoaDistanceTableAB.h.

References qmcplusplus::syclBLAS::copy_n(), Vector< T, Alloc >::data(), VectorSoaContainer< T, D, Alloc >::data(), DistanceTableAB::displacements_, DistanceTableAB::distances_, DistanceTable::num_sources_, DistanceTableAB::temp_dr_, DistanceTableAB::temp_r_, and SoaDistanceTableAB< T, D, SC >::update_timer_.

   {
     ScopedTimer local_timer(update_timer_);
     std::copy_n(temp_r_.data(), num_sources_, distances_[iat].data());
     for (int idim = 0; idim < D; ++idim)
       std::copy_n(temp_dr_.data(idim), num_sources_, displacements_[iat].data(idim));
   }

Member Data Documentation

◆ evaluate_timer_

NewTimer& evaluate_timer_

private

timer for evaluate()

Definition at line 141 of file SoaDistanceTableAB.h.

Referenced by SoaDistanceTableAB< T, D, SC >::evaluate().

◆ move_timer_

NewTimer& move_timer_

private

timer for move()

Definition at line 143 of file SoaDistanceTableAB.h.

Referenced by SoaDistanceTableAB< T, D, SC >::move().

◆ update_timer_

NewTimer& update_timer_

private

timer for update()

Definition at line 145 of file SoaDistanceTableAB.h.

Referenced by SoaDistanceTableAB< T, D, SC >::update().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/SoaDistanceTableAB.h

Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

template<typename T, unsigned D, int SC> struct qmcplusplus::SoaDistanceTableAB< T, D, SC >

Constructor & Destructor Documentation

◆ SoaDistanceTableAB() [1/3]

◆ SoaDistanceTableAB() [2/3]

◆ SoaDistanceTableAB() [3/3]

Member Function Documentation

◆ evaluate()

◆ get_first_neighbor()

◆ move()

◆ resize()

◆ update()

Member Data Documentation

◆ evaluate_timer_

◆ move_timer_

◆ update_timer_

template<typename T, unsigned D, int SC>
struct qmcplusplus::SoaDistanceTableAB< T, D, SC >