A derived classe from DistacneTableData, specialized for dense case. More...

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

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

Public Member Functions
	SoaDistanceTableAA (ParticleSet &target)

	SoaDistanceTableAA ()=delete

	SoaDistanceTableAA (const SoaDistanceTableAA &)=delete

	~SoaDistanceTableAA () override

size_t	compute_size (int N) const

void	resize ()

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

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

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

void	update (IndexType iat) override
	After accepting the iat-th particle, update the iat-th row of distances_ and displacements_. More...

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

const DistRow &	getOldDists () const
	return old distances set up by move() for optimized distance table consumers More...

const DisplRow &	getOldDispls () const
	return old displacements set up by move() for optimized distance table consumers More...

virtual size_t	get_num_particls_stored () const

virtual const RealType *	getMultiWalkerTempDataPtr () const
	return multi walker temporary pair distance table data pointer More...

virtual const RealType *	mw_evalDistsInRange (const RefVectorWithLeader< DistanceTable > &dt_list, const RefVectorWithLeader< ParticleSet > &p_list, size_t range_begin, size_t range_end) const

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	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...

virtual int	get_first_neighbor (IndexType iat, RealType &r, PosType &dr, bool newpos) const =0
	find the first nearest neighbor 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...

Public Attributes
aligned_vector< RealType >	memory_pool_
	actual memory for dist and displacements_ More...

Private Attributes
const size_t	num_targets_padded_
	number of targets with padding More...

int	old_prepared_elec_id_
	set to particle id after move() with prepare_old = true. More...

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 DistanceTableAA
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 For only the lower triangle (j<i) data can be accessed safely. 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 only the lower triangle (j<i) is defined. More...

DistRow	temp_r_
	temp_r More...

DisplRow	temp_dr_
	temp_dr More...

DistRow	old_r_
	old distances More...

DisplRow	old_dr_
	old displacements 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::SoaDistanceTableAA< T, D, SC >

A derived classe from DistacneTableData, specialized for dense case.

Definition at line 25 of file SoaDistanceTableAA.h.

Constructor & Destructor Documentation

◆ SoaDistanceTableAA() [1/3]

SoaDistanceTableAA ( ParticleSet & target )

inline

Definition at line 30 of file SoaDistanceTableAA.h.

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

       : DTD_BConds<T, D, SC>(target.getLattice()),
         DistanceTableAA(target, DTModes::ALL_OFF),
         num_targets_padded_(getAlignedSize<T>(num_targets_)),
 #if !defined(NDEBUG)
         old_prepared_elec_id_(-1),
 #endif
         evaluate_timer_(createGlobalTimer(std::string("DTAA::evaluate_") + target.getName() + "_" + target.getName(),
                                           timer_level_fine)),
         move_timer_(createGlobalTimer(std::string("DTAA::move_") + target.getName() + "_" + target.getName(),
                                       timer_level_fine)),
         update_timer_(createGlobalTimer(std::string("DTAA::update_") + target.getName() + "_" + target.getName(),
                                         timer_level_fine))
   {
     resize();
   }

◆ SoaDistanceTableAA() [2/3]

SoaDistanceTableAA ( )

delete

◆ SoaDistanceTableAA() [3/3]

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

delete

◆ ~SoaDistanceTableAA()

~SoaDistanceTableAA ( )

inlineoverride

Definition at line 49 of file SoaDistanceTableAA.h.

49 {}

Member Function Documentation

◆ compute_size()

size_t compute_size ( int N ) const

inline

Definition at line 51 of file SoaDistanceTableAA.h.

References qmcplusplus::Units::force::N.

Referenced by SoaDistanceTableAA< T, D, SC >::resize(), and qmcplusplus::TEST_CASE().

   {
     const size_t num_padded = getAlignedSize<T>(N);
     const size_t Alignment  = getAlignment<T>();
     return (num_padded * (2 * N - num_padded + 1) + (Alignment - 1) * num_padded) / 2;
   }

◆ evaluate()

void evaluate ( ParticleSet & P )

inlineoverridevirtual

evaluate the full Distance Table

Parameters

P	the target particle set

Implements DistanceTable.

Definition at line 77 of file SoaDistanceTableAA.h.

References DistanceTableAA::displacements_, DistanceTableAA::distances_, SoaDistanceTableAA< T, D, SC >::evaluate_timer_, DynamicCoordinates::getAllParticlePos(), ParticleSet::getCoordinates(), DistanceTable::num_targets_, and ParticleSet::R.

   {
     ScopedTimer local_timer(evaluate_timer_);
     constexpr T BigR = std::numeric_limits<T>::max();
     for (int iat = 1; iat < num_targets_; ++iat)
       DTD_BConds<T, D, SC>::computeDistances(P.R[iat], P.getCoordinates().getAllParticlePos(), distances_[iat].data(),
                                              displacements_[iat], 0, iat, iat);
   }

◆ get_first_neighbor()

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

inlineoverride

Definition at line 106 of file SoaDistanceTableAA.h.

References DistanceTableAA::displacements_, DistanceTableAA::distances_, DistanceTable::num_targets_, DistanceTableAA::temp_dr_, and DistanceTableAA::temp_r_.

   {
     //ensure there are neighbors
     assert(num_targets_ > 1);
     RealType min_dist = std::numeric_limits<RealType>::max();
     int index         = -1;
     if (newpos)
     {
       for (int jat = 0; jat < num_targets_; ++jat)
         if (temp_r_[jat] < min_dist && jat != iat)
         {
           min_dist = temp_r_[jat];
           index    = jat;
         }
       assert(index >= 0);
       dr = temp_dr_[index];
     }
     else
     {
       for (int jat = 0; jat < iat; ++jat)
         if (distances_[iat][jat] < min_dist)
         {
           min_dist = distances_[iat][jat];
           index    = jat;
         }
       for (int jat = iat + 1; jat < num_targets_; ++jat)
         if (distances_[jat][iat] < min_dist)
         {
           min_dist = distances_[jat][iat];
           index    = jat;
         }
       assert(index != iat && index >= 0);
       if (index < iat)
         dr = displacements_[iat][index];
       else
         dr = displacements_[index][iat];
     }
     r = min_dist;
     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 87 of file SoaDistanceTableAA.h.

References Vector< T, Alloc >::data(), DynamicCoordinates::getAllParticlePos(), ParticleSet::getCoordinates(), SoaDistanceTableAA< T, D, SC >::move_timer_, DistanceTable::num_targets_, DistanceTableAA::old_dr_, SoaDistanceTableAA< T, D, SC >::old_prepared_elec_id_, DistanceTableAA::old_r_, ParticleSet::R, DistanceTableAA::temp_dr_, and DistanceTableAA::temp_r_.

   {
     ScopedTimer local_timer(move_timer_);
 
 #if !defined(NDEBUG)
     old_prepared_elec_id_ = prepare_old ? iat : -1;
 #endif
     DTD_BConds<T, D, SC>::computeDistances(rnew, P.getCoordinates().getAllParticlePos(), temp_r_.data(), temp_dr_, 0,
                                            num_targets_, iat);
     // set up old_r_ and old_dr_ for moves may get accepted.
     if (prepare_old)
     {
       //recompute from scratch
       DTD_BConds<T, D, SC>::computeDistances(P.R[iat], P.getCoordinates().getAllParticlePos(), old_r_.data(), old_dr_,
                                              0, num_targets_, iat);
       old_r_[iat] = std::numeric_limits<T>::max(); //assign a big number
     }
   }

◆ resize()

void resize ( )

inline

Definition at line 58 of file SoaDistanceTableAA.h.

References SoaDistanceTableAA< T, D, SC >::compute_size(), DistanceTableAA::displacements_, DistanceTableAA::distances_, SoaDistanceTableAA< T, D, SC >::memory_pool_, DistanceTable::num_targets_, DistanceTableAA::old_dr_, DistanceTableAA::old_r_, VectorSoaContainer< T, D, Alloc >::resize(), Vector< T, Alloc >::resize(), DistanceTableAA::temp_dr_, and DistanceTableAA::temp_r_.

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

   {
     // initialize memory containers and views
     const size_t total_size = compute_size(num_targets_);
     memory_pool_.resize(total_size * (1 + D));
     distances_.resize(num_targets_);
     displacements_.resize(num_targets_);
     for (int i = 0; i < num_targets_; ++i)
     {
       distances_[i].attachReference(memory_pool_.data() + compute_size(i), i);
       displacements_[i].attachReference(i, total_size, memory_pool_.data() + total_size + compute_size(i));
     }
 
     old_r_.resize(num_targets_);
     old_dr_.resize(num_targets_);
     temp_r_.resize(num_targets_);
     temp_dr_.resize(num_targets_);
   }

◆ update()

void update ( IndexType iat )

inlineoverridevirtual

After accepting the iat-th particle, update the iat-th row of distances_ and displacements_.

Upper triangle is not needed in the later computation and thus not updated

Implements DistanceTable.

Definition at line 150 of file SoaDistanceTableAA.h.

References qmcplusplus::syclBLAS::copy_n(), Vector< T, Alloc >::data(), VectorSoaContainer< T, D, Alloc >::data(), DistanceTableAA::displacements_, DistanceTableAA::distances_, DistanceTable::num_targets_, Vector< T, Alloc >::size(), DistanceTableAA::temp_dr_, DistanceTableAA::temp_r_, and SoaDistanceTableAA< T, D, SC >::update_timer_.

   {
     ScopedTimer local_timer(update_timer_);
     //update [0, iat)
     const int nupdate = iat;
     //copy row
     assert(nupdate <= temp_r_.size());
     std::copy_n(temp_r_.data(), nupdate, distances_[iat].data());
     for (int idim = 0; idim < D; ++idim)
       std::copy_n(temp_dr_.data(idim), nupdate, displacements_[iat].data(idim));
     //copy column
     for (size_t i = iat + 1; i < num_targets_; ++i)
     {
       distances_[i][iat]     = temp_r_[i];
       displacements_[i](iat) = -temp_dr_[i];
     }
   }

◆ updatePartial()

void updatePartial	(	IndexType	jat,
		bool	from_temp
	)

inlineoverridevirtual

fill partially the distance table by the pair relations from the temporary or old particle position.

Used in forward mode when a move is reject

Parameters

iat	the particle with an accepted move
from_temp	if true, copy from temp. if false, copy from old

Reimplemented from DistanceTable.

Definition at line 168 of file SoaDistanceTableAA.h.

References qmcplusplus::syclBLAS::copy_n(), Vector< T, Alloc >::data(), VectorSoaContainer< T, D, Alloc >::data(), DistanceTableAA::displacements_, DistanceTableAA::distances_, DistanceTableAA::old_dr_, SoaDistanceTableAA< T, D, SC >::old_prepared_elec_id_, DistanceTableAA::old_r_, Vector< T, Alloc >::size(), DistanceTableAA::temp_dr_, DistanceTableAA::temp_r_, and SoaDistanceTableAA< T, D, SC >::update_timer_.

   {
     ScopedTimer local_timer(update_timer_);
     //update [0, jat)
     const int nupdate = jat;
     if (from_temp)
     {
       //copy row
       assert(nupdate <= temp_r_.size());
       std::copy_n(temp_r_.data(), nupdate, distances_[jat].data());
       for (int idim = 0; idim < D; ++idim)
         std::copy_n(temp_dr_.data(idim), nupdate, displacements_[jat].data(idim));
     }
     else
     {
       assert(old_prepared_elec_id_ == jat);
       //copy row
       assert(nupdate <= old_r_.size());
       std::copy_n(old_r_.data(), nupdate, distances_[jat].data());
       for (int idim = 0; idim < D; ++idim)
         std::copy_n(old_dr_.data(idim), nupdate, displacements_[jat].data(idim));
     }
   }

Member Data Documentation

◆ evaluate_timer_

NewTimer& evaluate_timer_

private

timer for evaluate()

Definition at line 202 of file SoaDistanceTableAA.h.

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

◆ memory_pool_

aligned_vector<RealType> memory_pool_

actual memory for dist and displacements_

Definition at line 28 of file SoaDistanceTableAA.h.

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

◆ move_timer_

NewTimer& move_timer_

private

timer for move()

Definition at line 204 of file SoaDistanceTableAA.h.

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

◆ num_targets_padded_

const size_t num_targets_padded_

private

number of targets with padding

Definition at line 194 of file SoaDistanceTableAA.h.

◆ old_prepared_elec_id_

int old_prepared_elec_id_

private

set to particle id after move() with prepare_old = true.

-1 means not prepared. It is intended only for safety checks, not for codepath selection.

Definition at line 199 of file SoaDistanceTableAA.h.

Referenced by SoaDistanceTableAA< T, D, SC >::move(), and SoaDistanceTableAA< T, D, SC >::updatePartial().

◆ update_timer_

NewTimer& update_timer_

private

timer for update()

Definition at line 206 of file SoaDistanceTableAA.h.

Referenced by SoaDistanceTableAA< T, D, SC >::update(), and SoaDistanceTableAA< T, D, SC >::updatePartial().

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

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

Public Member Functions

Public Attributes

Private Attributes

Additional Inherited Members

Detailed Description

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

Constructor & Destructor Documentation

◆ SoaDistanceTableAA() [1/3]

◆ SoaDistanceTableAA() [2/3]

◆ SoaDistanceTableAA() [3/3]

◆ ~SoaDistanceTableAA()

Member Function Documentation

◆ compute_size()

◆ evaluate()

◆ get_first_neighbor()

◆ move()

◆ resize()

◆ update()

◆ updatePartial()

Member Data Documentation

◆ evaluate_timer_

◆ memory_pool_

◆ move_timer_

◆ num_targets_padded_

◆ old_prepared_elec_id_

◆ update_timer_

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