Calculates the structure-factor for a particle set. More...

Inheritance diagram for StructFact:

Collaboration diagram for StructFact:

Public Types
using	ParticleLayout = PtclOnLatticeTraits::ParticleLayout

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
	StructFact (const ParticleLayout &lattice, const KContainer &k_lists)
	Constructor - copy ParticleSet and init. More...

	~StructFact ()
	desructor More...

void	updateAllPart (const ParticleSet &P)
	Update Rhok if all particles moved. More...

void	turnOnStorePerParticle (const ParticleSet &P)
	switch on the storage per particle if StorePerParticle was false, this function allocates memory and precompute data if StorePerParticle was true, this function is no-op More...

bool	isStorePerParticle () const
	accessor of StorePerParticle More...

const KContainer &	getKLists () const
	accessor of k_lists_ More...

Static Public Member Functions
static void	mw_updateAllPart (const RefVectorWithLeader< StructFact > &sk_list, const RefVectorWithLeader< ParticleSet > &p_list, SKMultiWalkerMem &mw_mem)
	Update RhoK for all particles for multiple walkers particles. More...

Public Attributes
int	SuperCellEnum
	enumeration for the methods to handle mixed bconds More...

Matrix< RealType >	rhok_r
	2-D container for the phase More...

Matrix< RealType >	rhok_i

Matrix< RealType >	eikr_r

Matrix< RealType >	eikr_i

Private Member Functions
void	computeRhok (const ParticleSet &P)
	Compute all rhok elements from the start. More...

void	resize (int nkpts, int num_species, int num_ptcls)
	resize the internal data More...

Private Attributes
const KContainer &	k_lists_
	K-Vector List. More...

bool	StorePerParticle
	Whether intermediate data is stored per particle. More...

NewTimer &	update_all_timer_
	timer for updateAllPart More...

Detailed Description

Calculates the structure-factor for a particle set.

Structure factor per species Rhok[alpha][k] $\equiv \rho_{k}^{\alpha} = \sum_{i} e^{i{\bf k}\cdot{\bf r_i}}$ Structure factor per particle eikr[i][k]

Definition at line 39 of file StructFact.h.

Member Typedef Documentation

◆ ParticleLayout

using ParticleLayout = PtclOnLatticeTraits::ParticleLayout

Definition at line 43 of file StructFact.h.

Constructor & Destructor Documentation

◆ StructFact()

StructFact	(	const ParticleLayout &	lattice,
		const KContainer &	k_lists
	)

Constructor - copy ParticleSet and init.

k-shells

Parameters

lattice	long range box
kc	cutoff for k

At least in the batched version Structure factor is NOT valid after construction.

Definition at line 29 of file StructFact.cpp.

References qmcplusplus::app_log(), LRCoulombSingleton::isQuasi2D(), qmcplusplus::SUPERCELL_SLAB, and StructFact::SuperCellEnum.

     : SuperCellEnum(SUPERCELL_BULK),
       k_lists_(k_lists),
       StorePerParticle(false),
       update_all_timer_(createGlobalTimer("StructFact::update_all_part", timer_level_fine))
 {
   if (LRCoulombSingleton::isQuasi2D())
   {
     app_log() << "  Setting StructFact::SuperCellEnum=SUPERCELL_SLAB " << std::endl;
     SuperCellEnum = SUPERCELL_SLAB;
   }
 }

◆ ~StructFact()

~StructFact ( )

default

desructor

Member Function Documentation

◆ computeRhok()

void computeRhok ( const ParticleSet & P )

private

Compute all rhok elements from the start.

evaluate rok per species, eikr per particle

Definition at line 138 of file StructFact.cpp.

References qmcplusplus::dot(), StructFact::eikr_i, StructFact::eikr_r, eval_e2iphi(), ParticleSet::getGroupID(), ParticleSet::getTotalNum(), ParticleSet::groups(), StructFact::k_lists_, KContainer::kpts_cart, omptarget::min(), KContainer::numk, ParticleSet::R, StructFact::resize(), StructFact::rhok_i, StructFact::rhok_r, qmcplusplus::Units::time::s, qmcplusplus::sincos(), and StructFact::StorePerParticle.

Referenced by StructFact::mw_updateAllPart(), StructFact::turnOnStorePerParticle(), and StructFact::updateAllPart().

 {
   const size_t num_ptcls   = P.getTotalNum();
   const size_t num_species = P.groups();
   const size_t nk          = k_lists_.numk;
   resize(nk, num_species, num_ptcls);
 
   rhok_r = 0.0;
   rhok_i = 0.0;
   if (StorePerParticle)
   {
     // save per particle and species value
     for (int i = 0; i < num_ptcls; ++i)
     {
       const auto& pos           = P.R[i];
       auto* restrict eikr_r_ptr = eikr_r[i];
       auto* restrict eikr_i_ptr = eikr_i[i];
       auto* restrict rhok_r_ptr = rhok_r[P.getGroupID(i)];
       auto* restrict rhok_i_ptr = rhok_i[P.getGroupID(i)];
 #pragma omp simd
       for (int ki = 0; ki < nk; ki++)
       {
         qmcplusplus::sincos(dot(k_lists_.kpts_cart[ki], pos), &eikr_i_ptr[ki], &eikr_r_ptr[ki]);
         rhok_r_ptr[ki] += eikr_r_ptr[ki];
         rhok_i_ptr[ki] += eikr_i_ptr[ki];
       }
     }
   }
   else
   {
     // save per species value
     for (int i = 0; i < num_ptcls; ++i)
     {
       const auto& pos           = P.R[i];
       auto* restrict rhok_r_ptr = rhok_r[P.getGroupID(i)];
       auto* restrict rhok_i_ptr = rhok_i[P.getGroupID(i)];
 #if defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER)
 #pragma omp simd
       for (int ki = 0; ki < nk; ki++)
       {
         RealType s, c;
         qmcplusplus::sincos(dot(k_lists_.kpts_cart[ki], pos), &s, &c);
         rhok_r_ptr[ki] += c;
         rhok_i_ptr[ki] += s;
       }
 #else
       // make the compute over nk by blocks
       constexpr size_t kblock_size = 512;
       const size_t num_kblocks     = (nk + kblock_size) / kblock_size;
       RealType phiV[kblock_size], eikr_r_temp[kblock_size], eikr_i_temp[kblock_size];
 
       for (int ib = 0; ib < num_kblocks; ib++)
       {
         const size_t offset          = ib * kblock_size;
         const size_t this_block_size = std::min(kblock_size, nk - offset);
         for (int ki = 0; ki < this_block_size; ki++)
           phiV[ki] = dot(k_lists_.kpts_cart[ki + offset], pos);
         eval_e2iphi(this_block_size, phiV, eikr_r_temp, eikr_i_temp);
         for (int ki = 0; ki < this_block_size; ki++)
         {
           rhok_r_ptr[ki + offset] += eikr_r_temp[ki];
           rhok_i_ptr[ki + offset] += eikr_i_temp[ki];
         }
       }
 #endif
     }
   }
 }

◆ getKLists()

const KContainer& getKLists ( ) const

inline

accessor of k_lists_

Definition at line 87 of file StructFact.h.

References StructFact::k_lists_.

87 { return k_lists_; }

qmcplusplus::StructFact::k_lists_

const KContainer & k_lists_

K-Vector List.

Definition: StructFact.h:100

◆ isStorePerParticle()

bool isStorePerParticle ( ) const

inline

accessor of StorePerParticle

Definition at line 84 of file StructFact.h.

References StructFact::StorePerParticle.

84 { return StorePerParticle; }

qmcplusplus::StructFact::StorePerParticle

bool StorePerParticle

Whether intermediate data is stored per particle.

Definition: StructFact.h:105

◆ mw_updateAllPart()

void mw_updateAllPart	(	const RefVectorWithLeader< StructFact > &	sk_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		SKMultiWalkerMem &	mw_mem
	)

static

Update RhoK for all particles for multiple walkers particles.

In batched context until this is called StructFact is invalid and will cause a crash if any Hamiltonian using StructFact indirectly through ParticleSet is evaluated.

Definition at line 63 of file StructFact.cpp.

References StructFact::computeRhok(), qmcplusplus::syclBLAS::copy_n(), qmcplusplus::DC_POS_OFFLOAD, QMCTraits::DIM, RefVectorWithLeader< T >::getLeader(), RealSpacePositionsOMPTarget::getMultiWalkerRSoADevicePtrs(), omptarget::min(), SKMultiWalkerMem::nw_rhok, StructFact::rhok_i, StructFact::rhok_r, qmcplusplus::Units::time::s, and qmcplusplus::sincos().

Referenced by ParticleSet::mw_donePbyP().

 {
   auto& sk_leader = sk_list.getLeader();
   auto& p_leader  = p_list.getLeader();
   ScopedTimer local(sk_leader.update_all_timer_);
   if (p_leader.getCoordinates().getKind() != DynamicCoordinateKind::DC_POS_OFFLOAD || sk_leader.StorePerParticle)
     for (int iw = 0; iw < sk_list.size(); iw++)
       sk_list[iw].computeRhok(p_list[iw]);
   else
   {
     const size_t nw          = p_list.size();
     const size_t num_species = p_leader.groups();
     const auto& kpts_cart    = sk_leader.k_lists_.get_kpts_cart_soa();
     const size_t nk          = sk_leader.k_lists_.numk;
     const size_t nk_padded   = kpts_cart.capacity();
 
     auto& coordinates_leader = static_cast<const RealSpacePositionsOMPTarget&>(p_leader.getCoordinates());
     auto& mw_rsoa_dev_ptrs   = coordinates_leader.getMultiWalkerRSoADevicePtrs();
     const size_t np_padded   = p_leader.getCoordinates().getAllParticlePos().capacity();
 
     constexpr size_t cplx_stride = 2;
     mw_mem.nw_rhok.resize(nw * num_species * cplx_stride, nk_padded);
 
     // make the compute over nk by blocks
     constexpr size_t kblock_size = 512;
     const size_t num_kblocks     = (nk + kblock_size) / kblock_size;
 
     auto* mw_rsoa_ptr   = mw_rsoa_dev_ptrs.data();
     auto* kpts_cart_ptr = kpts_cart.data();
     auto* mw_rhok_ptr   = mw_mem.nw_rhok.data();
     auto* group_offsets = p_leader.get_group_offsets().data();
 
     PRAGMA_OFFLOAD("omp target teams distribute collapse(2) map(always, from : mw_rhok_ptr[:mw_mem.nw_rhok.size()])")
     for (int iw = 0; iw < nw; iw++)
       for (int ib = 0; ib < num_kblocks; ib++)
       {
         const size_t offset          = ib * kblock_size;
         const size_t this_block_size = omptarget::min(kblock_size, nk - offset);
         const auto* rsoa_ptr         = mw_rsoa_ptr[iw];
 
         PRAGMA_OFFLOAD("omp parallel for")
         for (int ik = 0; ik < this_block_size; ik++)
           for (int is = 0; is < num_species; is++)
           {
             RealType rhok_r(0), rhok_i(0);
 
             for (int ip = group_offsets[is]; ip < group_offsets[is + 1]; ip++)
             {
               RealType s, c, phase(0);
               for (int idim = 0; idim < DIM; idim++)
                 phase += kpts_cart_ptr[ik + offset + nk_padded * idim] * rsoa_ptr[ip + idim * np_padded];
               omptarget::sincos(phase, &s, &c);
               rhok_r += c;
               rhok_i += s;
             }
 
             mw_rhok_ptr[(iw * num_species + is) * cplx_stride * nk_padded + offset + ik]             = rhok_r;
             mw_rhok_ptr[(iw * num_species + is) * cplx_stride * nk_padded + nk_padded + offset + ik] = rhok_i;
           }
       }
 
     for (int iw = 0; iw < nw; iw++)
       for (int is = 0; is < num_species; is++)
       {
         std::copy_n(mw_mem.nw_rhok[(iw * num_species + is) * cplx_stride], nk, sk_list[iw].rhok_r[is]);
         std::copy_n(mw_mem.nw_rhok[(iw * num_species + is) * cplx_stride + 1], nk, sk_list[iw].rhok_i[is]);
       }
   }
 }

◆ resize()

void resize	(	int	nkpts,
		int	num_species,
		int	num_ptcls
	)

private

resize the internal data

Parameters

nkpts
num_species	number of species
num_ptcls	number of particles

Definition at line 45 of file StructFact.cpp.

References StructFact::eikr_i, StructFact::eikr_r, Matrix< T, Alloc >::resize(), StructFact::rhok_i, StructFact::rhok_r, and StructFact::StorePerParticle.

Referenced by StructFact::computeRhok().

 {
   rhok_r.resize(num_species, nkpts);
   rhok_i.resize(num_species, nkpts);
   if (StorePerParticle)
   {
     eikr_r.resize(num_ptcls, nkpts);
     eikr_i.resize(num_ptcls, nkpts);
   }
 }

◆ turnOnStorePerParticle()

void turnOnStorePerParticle ( const ParticleSet & P )

switch on the storage per particle if StorePerParticle was false, this function allocates memory and precompute data if StorePerParticle was true, this function is no-op

Definition at line 207 of file StructFact.cpp.

References StructFact::computeRhok(), and StructFact::StorePerParticle.

 {
   if (!StorePerParticle)
   {
     StorePerParticle = true;
     computeRhok(P);
   }
 }

◆ updateAllPart()

void updateAllPart ( const ParticleSet & P )

Update Rhok if all particles moved.

Definition at line 57 of file StructFact.cpp.

References StructFact::computeRhok(), and StructFact::update_all_timer_.

Referenced by qmcplusplus::TEST_CASE().

 {
   ScopedTimer local(update_all_timer_);
   computeRhok(P);
 }

Member Data Documentation

◆ eikr_i

Matrix<RealType> eikr_i

Definition at line 52 of file StructFact.h.

Referenced by StructFact::computeRhok(), and StructFact::resize().

◆ eikr_r

Matrix<RealType> eikr_r

Definition at line 52 of file StructFact.h.

Referenced by StructFact::computeRhok(), and StructFact::resize().

◆ k_lists_

const KContainer& k_lists_

private

K-Vector List.

Definition at line 100 of file StructFact.h.

Referenced by StructFact::computeRhok(), and StructFact::getKLists().

◆ rhok_i

Matrix<RealType> rhok_i

Definition at line 51 of file StructFact.h.

Referenced by StructFact::computeRhok(), SkEstimator::evaluate(), SkAllEstimator::evaluate(), StaticStructureFactor::evaluate(), SkAllEstimator::evaluateIonIon(), StructFact::mw_updateAllPart(), and StructFact::resize().

◆ rhok_r

Matrix<RealType> rhok_r

2-D container for the phase

Definition at line 51 of file StructFact.h.

Referenced by StructFact::computeRhok(), SkEstimator::evaluate(), SkAllEstimator::evaluate(), StaticStructureFactor::evaluate(), SkAllEstimator::evaluateIonIon(), StructFact::mw_updateAllPart(), and StructFact::resize().

◆ StorePerParticle

bool StorePerParticle

private

Whether intermediate data is stored per particle.

default false storing data per particle needs significant amount of memory but some calculation may request it. storing data per particle specie is more cost-effective

Definition at line 105 of file StructFact.h.

Referenced by StructFact::computeRhok(), StructFact::isStorePerParticle(), StructFact::resize(), and StructFact::turnOnStorePerParticle().

◆ SuperCellEnum

int SuperCellEnum

enumeration for the methods to handle mixed bconds

Allow overwriting lattice::SuperCellEnum to use D-dim k-point sets with mixed BC

Definition at line 49 of file StructFact.h.

Referenced by StructFact::StructFact().

◆ update_all_timer_

NewTimer& update_all_timer_

private

timer for updateAllPart

Definition at line 107 of file StructFact.h.

Referenced by StructFact::updateAllPart().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/LongRange/StructFact.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/LongRange/StructFact.cpp

Public Types

Public Member Functions

Static Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Detailed Description

Member Typedef Documentation

◆ ParticleLayout

Constructor & Destructor Documentation

◆ StructFact()

◆ ~StructFact()

Member Function Documentation

◆ computeRhok()

◆ getKLists()

◆ isStorePerParticle()

◆ mw_updateAllPart()

◆ resize()

◆ turnOnStorePerParticle()

◆ updateAllPart()

Member Data Documentation

◆ eikr_i

◆ eikr_r

◆ k_lists_

◆ rhok_i

◆ rhok_r

◆ StorePerParticle

◆ SuperCellEnum

◆ update_all_timer_