QMCPACK: group

private

Definition at line 56 of file J1OrbitalSoA.h.

◆ DistRow

qmcplusplus::QMCTraits::GradType

private

use the same container

Definition at line 55 of file J1OrbitalSoA.h.

◆ FuncType

using FuncType = FT

private

alias FuncType

Definition at line 49 of file J1OrbitalSoA.h.

◆ GradDerivVec

using GradDerivVec = ParticleAttrib<QTFull::GradType>

private

Definition at line 58 of file J1OrbitalSoA.h.

◆ posT

using posT = TinyVector<valT, OHMMS_DIM>

private

element position type

Definition at line 53 of file J1OrbitalSoA.h.

◆ valT

using valT = typename FT::real_type

private

type of each component U, dU, d2U;

Definition at line 51 of file J1OrbitalSoA.h.

◆ ValueDerivVec

using ValueDerivVec = ParticleAttrib<QTFull::ValueType>

private

Definition at line 59 of file J1OrbitalSoA.h.

Constructor & Destructor Documentation

◆ J1OrbitalSoA() [1/2]

J1OrbitalSoA	(	const std::string &	obj_name,
		const ParticleSet &	ions,
		ParticleSet &	els,
		bool	use_offload
	)

Definition at line 48 of file J1OrbitalSoA.cpp.

References qmcplusplus::ALL_OFF, qmcplusplus::DC_POS_OFFLOAD, ParticleSet::first(), ParticleSet::getCoordinates(), DynamicCoordinates::getKind(), J1OrbitalSoA< FT >::grp_ids, J1OrbitalSoA< FT >::initialize(), ParticleSet::last(), WaveFunctionComponent::my_name_, qmcplusplus::NEED_VP_FULL_TABLE_ON_HOST, J1OrbitalSoA< FT >::Nions, J1OrbitalSoA< FT >::NumGroups, and J1OrbitalSoA< FT >::use_offload_.

     : WaveFunctionComponent(obj_name),
       use_offload_(use_offload),
       myTableID(els.addTable(ions, use_offload ? DTModes::ALL_OFF : DTModes::NEED_VP_FULL_TABLE_ON_HOST)),
       Nions(ions.getTotalNum()),
       Nelec(els.getTotalNum()),
       NumGroups(ions.groups()),
       Ions(ions)
 {
   if (my_name_.empty())
     throw std::runtime_error("J1OrbitalSoA object name cannot be empty!");
 
   if (use_offload_)
     assert(ions.getCoordinates().getKind() == DynamicCoordinateKind::DC_POS_OFFLOAD);
 
   initialize(els);
 
   // set up grp_ids
   grp_ids.resize(Nions);
   int count = 0;
   for (int ig = 0; ig < NumGroups; ig++)
     for (int j = ions.first(ig); j < ions.last(ig); j++)
       grp_ids[count++] = ig;
   assert(count == Nions);
   grp_ids.updateTo();
 }

◆ J1OrbitalSoA() [2/2]

J1OrbitalSoA ( const J1OrbitalSoA< FT > & rhs )

delete

◆ ~J1OrbitalSoA()

~J1OrbitalSoA ( )

default

Member Function Documentation

◆ acceptMove()

void acceptMove	(	ParticleSet &	P,
		int	iat,
		bool	safe_to_delay = `false`
	)

inlineoverridevirtual

Accpted move.

Update Vat[iat],Grad[iat] and Lap[iat]

Implements WaveFunctionComponent.

Definition at line 458 of file J1OrbitalSoA.h.

   {
     if (UpdateMode == ORB_PBYP_RATIO)
     {
       computeU3(P, iat, P.getDistTableAB(myTableID).getTempDists());
       curLap = accumulateGL(dU.data(), d2U.data(), P.getDistTableAB(myTableID).getTempDispls(), curGrad);
     }
 
     log_value_ += Vat[iat] - curAt;
     Vat[iat]  = curAt;
     Grad[iat] = curGrad;
     Lap[iat]  = curLap;
   }

◆ accumulateGL()

valT accumulateGL	(	const valT *restrict	du,
		const valT *restrict	d2u,
		const DisplRow &	displ,
		posT &	grad
	)		const

inlineprivate

compute gradient and lap

Returns: lap

Definition at line 136 of file J1OrbitalSoA.h.

References VectorSoaContainer< T, D, Alloc >::data(), J1OrbitalSoA< FT >::Nions, OHMMS_DIM, and qmcplusplus::Units::time::s.

Referenced by J1OrbitalSoA< FT >::acceptMove(), J1OrbitalSoA< FT >::ratioGrad(), and J1OrbitalSoA< FT >::recompute().

   {
     valT lap(0);
     constexpr valT lapfac = OHMMS_DIM - RealType(1);
     //#pragma omp simd reduction(+:lap)
     for (int jat = 0; jat < Nions; ++jat)
       lap += d2u[jat] + lapfac * du[jat];
     for (int idim = 0; idim < OHMMS_DIM; ++idim)
     {
       const valT* restrict dX = displ.data(idim);
       valT s                  = valT();
       //#pragma omp simd reduction(+:s)
       for (int jat = 0; jat < Nions; ++jat)
         s += du[jat] * dX[jat];
       grad[idim] = s;
     }
     return lap;
   }

◆ acquireResource()

void acquireResource	(	ResourceCollection &	collection,
		const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list
	)		const

overridevirtual

acquire a shared resource from a collection

Reimplemented from WaveFunctionComponent.

Definition at line 94 of file J1OrbitalSoA.cpp.

References RefVectorWithLeader< T >::getCastedLeader(), ResourceCollection::lendResource(), and J1OrbitalSoA< FT >::mw_mem_handle_.

 {
   auto& wfc_leader          = wfc_list.getCastedLeader<J1OrbitalSoA<FT>>();
   wfc_leader.mw_mem_handle_ = collection.lendResource<J1OrbitalSoAMultiWalkerMem<RealType>>();
 }

◆ addFunc()

void addFunc	(	int	source_type,
		std::unique_ptr< FT >	afunc,
		int	target_type = `-1`
	)

inline

Definition at line 219 of file J1OrbitalSoA.h.

References ParticleSet::getGroupID(), J1OrbitalSoA< FT >::GroupFunctors, J1OrbitalSoA< FT >::Ions, J1OrbitalSoA< FT >::J1Functors, and J1OrbitalSoA< FT >::J1UniqueFunctors.

   {
     for (int i = 0; i < J1Functors.size(); i++)
       if (Ions.getGroupID(i) == source_type)
         J1Functors[i] = afunc.get();
     GroupFunctors[source_type]    = afunc.get();
     J1UniqueFunctors[source_type] = std::move(afunc);
   }

◆ checkOutVariables()

void checkOutVariables ( const opt_variables_type & active )

inlineoverridevirtual

check out variational optimizable variables

Parameters

active a super set of optimizable variables

Reimplemented from WaveFunctionComponent.

Definition at line 533 of file J1OrbitalSoA.h.

References VariableSet::clear(), VariableSet::getIndex(), VariableSet::Index, VariableSet::insertFrom(), J1OrbitalSoA< FT >::J1Functors, J1OrbitalSoA< FT >::J1UniqueFunctors, J1OrbitalSoA< FT >::myVars, qmcplusplus::n, J1OrbitalSoA< FT >::OffSet, and VariableSet::size().

   {
     myVars.clear();
     for (int i = 0; i < J1UniqueFunctors.size(); ++i)
     {
       if (J1UniqueFunctors[i])
       {
         J1UniqueFunctors[i]->myVars.getIndex(active);
         myVars.insertFrom(J1UniqueFunctors[i]->myVars);
       }
     }
     myVars.getIndex(active);
     const size_t NumVars = myVars.size();
     if (NumVars)
     {
       OffSet.resize(J1Functors.size());
       int varoffset = myVars.Index[0];
       for (int i = 0; i < J1Functors.size(); ++i)
       {
         if (J1Functors[i] != nullptr)
         {
           OffSet[i].first  = J1Functors[i]->myVars.Index.front() - varoffset;
           OffSet[i].second = J1Functors[i]->myVars.Index.size() + OffSet[i].first;
         }
       }
     }
     for (size_t i = 0, n = J1UniqueFunctors.size(); i < n; ++i)
       if (J1UniqueFunctors[i] != nullptr)
         J1UniqueFunctors[i]->checkOutVariables(active);
   }

◆ checkSanity()

void checkSanity ( ) const

overridevirtual

Validate the internal consistency of the object.

Reimplemented from WaveFunctionComponent.

Definition at line 79 of file J1OrbitalSoA.cpp.

References qmcplusplus::app_warning().

 {
   if (std::any_of(J1Functors.begin(), J1Functors.end(), [](auto* ptr) { return ptr == nullptr; }))
     app_warning() << "One-body Jastrow \"" << my_name_ << "\" doesn't cover all the particle pairs. "
                   << "Consider fusing multiple entries if they are of the same type for optimal code performance."
                   << std::endl;
 }

◆ computeGL()

QTFull::RealType computeGL	(	ParticleSet::ParticleGradient &	G,
		ParticleSet::ParticleLaplacian &	L
	)		const

inlineprivate

compute G and L from internally stored data

Definition at line 115 of file J1OrbitalSoA.h.

References qmcplusplus::simd::accumulate_n(), Vector< T, Alloc >::data(), J1OrbitalSoA< FT >::Grad, J1OrbitalSoA< FT >::Lap, J1OrbitalSoA< FT >::Nelec, and J1OrbitalSoA< FT >::Vat.

Referenced by J1OrbitalSoA< FT >::evaluateGL(), J1OrbitalSoA< FT >::evaluateLog(), and J1OrbitalSoA< FT >::updateBuffer().

   {
     for (size_t iat = 0; iat < Nelec; ++iat)
     {
       G[iat] += Grad[iat];
       L[iat] -= Lap[iat];
     }
     return -simd::accumulate_n(Vat.data(), Nelec, QTFull::RealType());
   }

◆ computeU()

valT computeU ( const DistRow & dist )

inlineprivate

Definition at line 155 of file J1OrbitalSoA.h.

References Vector< T, Alloc >::data(), J1OrbitalSoA< FT >::DistCompressed, ParticleSet::first(), J1OrbitalSoA< FT >::Ions, J1OrbitalSoA< FT >::J1UniqueFunctors, ParticleSet::last(), and J1OrbitalSoA< FT >::NumGroups.

Referenced by J1OrbitalSoA< FT >::evaluateRatios(), and J1OrbitalSoA< FT >::ratio().

   {
     valT curVat(0);
     for (int jg = 0; jg < NumGroups; ++jg)
     {
       if (J1UniqueFunctors[jg] != nullptr)
         curVat +=
             J1UniqueFunctors[jg]->evaluateV(-1, Ions.first(jg), Ions.last(jg), dist.data(), DistCompressed.data());
     }
     return curVat;
   }

◆ computeU3()

void computeU3	(	const ParticleSet &	P,
		int	iat,
		const DistRow &	dist
	)

inlineprivate

compute U, dU and d2U

Parameters

P	quantum particleset
iat	the moving particle
dist	starting address of the distances of the ions wrt the iat-th particle

Definition at line 172 of file J1OrbitalSoA.h.

References BLAS::czero, J1OrbitalSoA< FT >::d2U, Vector< T, Alloc >::data(), J1OrbitalSoA< FT >::DistCompressed, J1OrbitalSoA< FT >::DistIndice, J1OrbitalSoA< FT >::dU, OMPstd::fill_n(), ParticleSet::first(), J1OrbitalSoA< FT >::Ions, J1OrbitalSoA< FT >::J1UniqueFunctors, ParticleSet::last(), J1OrbitalSoA< FT >::Nions, J1OrbitalSoA< FT >::NumGroups, and J1OrbitalSoA< FT >::U.

Referenced by J1OrbitalSoA< FT >::acceptMove(), J1OrbitalSoA< FT >::ratioGrad(), and J1OrbitalSoA< FT >::recompute().

   {
     constexpr valT czero(0);
     std::fill_n(U.data(), Nions, czero);
     std::fill_n(dU.data(), Nions, czero);
     std::fill_n(d2U.data(), Nions, czero);
 
     for (int jg = 0; jg < NumGroups; ++jg)
     {
       if (J1UniqueFunctors[jg] == nullptr)
         continue;
       J1UniqueFunctors[jg]->evaluateVGL(-1, Ions.first(jg), Ions.last(jg), dist.data(), U.data(), dU.data(), d2U.data(),
                                         DistCompressed.data(), DistIndice.data());
     }
   }

◆ copyFromBuffer()

void copyFromBuffer	(	ParticleSet &	P,
		WFBufferType &	buf
	)

inlineoverridevirtual

For particle-by-particle move.

Copy data or attach memory from a walker buffer to the objects of this class. The log value, P.G and P.L contribution from the objects of this class are also added.

Parameters

P	particle set
buf	Anonymous storage

Implements WaveFunctionComponent.

Definition at line 500 of file J1OrbitalSoA.h.

References Vector< T, Alloc >::attachReference(), J1OrbitalSoA< FT >::Grad, J1OrbitalSoA< FT >::Lap, PooledMemory< T_scalar, Alloc >::lendReference(), J1OrbitalSoA< FT >::Nelec, and J1OrbitalSoA< FT >::Vat.

   {
     Vat.attachReference(buf.lendReference<valT>(Nelec), Nelec);
     Grad.attachReference(buf.lendReference<posT>(Nelec), Nelec);
     Lap.attachReference(buf.lendReference<valT>(Nelec), Nelec);
   }

◆ createResource()

void createResource ( ResourceCollection & collection ) const

overridevirtual

initialize a shared resource and hand it to a collection

Reimplemented from WaveFunctionComponent.

Definition at line 88 of file J1OrbitalSoA.cpp.

References ResourceCollection::addResource().

 {
   collection.addResource(std::make_unique<J1OrbitalSoAMultiWalkerMem<RealType>>());
 }

◆ evalGrad()

GradType evalGrad	(	ParticleSet &	P,
		int	iat
	)

inlineoverridevirtual

compute the gradient during particle-by-particle update

Parameters

P	quantum particleset
iat	particle index

Reimplemented from WaveFunctionComponent.

Definition at line 435 of file J1OrbitalSoA.h.

References J1OrbitalSoA< FT >::Grad.

435 { return GradType(Grad[iat]); }

QTBase::GradType GradType

Definition: Configuration.h:62

qmcplusplus::J1OrbitalSoA::Grad

Vector< posT > Grad

Definition: J1OrbitalSoA.h:89

◆ evalGradSource() [1/2]

GradType evalGradSource	(	ParticleSet &	P,
		ParticleSet &	source,
		int	iat
	)

inlineoverridevirtual

return the logarithmic gradient for the iat-th particle of the source particleset

Parameters

Pquantum	particle set
iat	particle index

Returns: the gradient of the iat-th particle

Reimplemented from WaveFunctionComponent.

Definition at line 626 of file J1OrbitalSoA.h.

References J1OrbitalSoA< FT >::d2U, J1OrbitalSoA< FT >::d3U, J1OrbitalSoA< FT >::dU, ParticleSet::getDistTableAB(), ParticleSet::getGroupID(), J1OrbitalSoA< FT >::J1UniqueFunctors, J1OrbitalSoA< FT >::myTableID, J1OrbitalSoA< FT >::Nelec, and J1OrbitalSoA< FT >::U.

   {
     GradType g_return(0.0);
     const auto& d_ie(P.getDistTableAB(myTableID));
     for (int iat = 0; iat < Nelec; ++iat)
     {
       const auto& dist  = d_ie.getDistRow(iat);
       const auto& displ = d_ie.getDisplRow(iat);
       int gid           = source.getGroupID(isrc);
       RealType r        = dist[isrc];
       RealType rinv     = 1.0 / r;
       PosType dr        = displ[isrc];
 
       if (J1UniqueFunctors[gid] != nullptr)
       {
         U[isrc] = J1UniqueFunctors[gid]->evaluate(dist[isrc], dU[isrc], d2U[isrc], d3U[isrc]);
         g_return -= dU[isrc] * rinv * dr;
       }
     }
     return g_return;
   }

◆ evalGradSource() [2/2]

GradType evalGradSource	(	ParticleSet &	P,
		ParticleSet &	source,
		int	iat,
		TinyVector< ParticleSet::ParticleGradient, OHMMS_DIM > &	grad_grad,
		TinyVector< ParticleSet::ParticleLaplacian, OHMMS_DIM > &	lapl_grad
	)

inlineoverridevirtual

Adds the gradient w.r.t.

the iat-th particle of the source particleset (ions) of the logarithmic gradient and laplacian w.r.t. the target paritlceset (electrons).

Parameters

P	quantum particle set (electrons)
source	classical particle set (ions)
iat	particle index of source (ion)
the	ion gradient of the elctron gradient
the	ion gradient of the elctron laplacian.

Returns: the log gradient of psi w.r.t. the source particle iat

Reimplemented from WaveFunctionComponent.

Definition at line 648 of file J1OrbitalSoA.h.

References APP_ABORT, J1OrbitalSoA< FT >::d2U, J1OrbitalSoA< FT >::d3U, J1OrbitalSoA< FT >::dU, ParticleSet::getDistTableAB(), ParticleSet::getGroupID(), J1OrbitalSoA< FT >::J1UniqueFunctors, J1OrbitalSoA< FT >::myTableID, J1OrbitalSoA< FT >::Nelec, OHMMS_DIM, and J1OrbitalSoA< FT >::U.

   {
     GradType g_return(0.0);
     const auto& d_ie(P.getDistTableAB(myTableID));
     for (int iat = 0; iat < Nelec; ++iat)
     {
       const auto& dist  = d_ie.getDistRow(iat);
       const auto& displ = d_ie.getDisplRow(iat);
       int gid           = source.getGroupID(isrc);
       RealType r        = dist[isrc];
       RealType rinv     = 1.0 / r;
       PosType dr        = displ[isrc];
 
       if (J1UniqueFunctors[gid] != nullptr)
       {
         U[isrc] = J1UniqueFunctors[gid]->evaluate(dist[isrc], dU[isrc], d2U[isrc], d3U[isrc]);
       }
       else
       {
         APP_ABORT("J1OrbitalSoa::evaluateGradSource:  J1UniqueFunctors[gid]==nullptr")
       }
 
       g_return -= dU[isrc] * rinv * dr;
 
       //The following terms depend only on the radial component r.  Thus,
       //we compute them and mix with position vectors to acquire the full
       //cartesian vector objects.
       valT grad_component = (d2U[isrc] - dU[isrc] * rinv);
       valT lapl_component = d3U[isrc] + 2 * rinv * grad_component;
 
       for (int idim = 0; idim < OHMMS_DIM; idim++)
       {
         grad_grad[idim][iat] += dr[idim] * dr * rinv * rinv * grad_component;
         grad_grad[idim][iat][idim] += rinv * dU[isrc];
 
         lapl_grad[idim][iat] -= lapl_component * rinv * dr[idim];
       }
     }
     return g_return;
   }

◆ evaluateDerivatives()

void evaluateDerivatives	(	ParticleSet &	P,
		const opt_variables_type &	active,
		Vector< ValueType > &	dlogpsi,
		Vector< ValueType > &	dhpsioverpsi
	)

inlineoverride

Definition at line 305 of file J1OrbitalSoA.h.

References qmcplusplus::Dot(), J1OrbitalSoA< FT >::evaluateDerivativesWF(), ParticleSet::G, J1OrbitalSoA< FT >::gradLogPsi, J1OrbitalSoA< FT >::lapLogPsi, J1OrbitalSoA< FT >::myVars, VariableSet::recompute(), VariableSet::size(), qmcplusplus::Sum(), and VariableSet::where().

   {
     evaluateDerivativesWF(P, active, dlogpsi);
     bool recalculate(false);
     std::vector<bool> rcsingles(myVars.size(), false);
     for (int k = 0; k < myVars.size(); ++k)
     {
       int kk = myVars.where(k);
       if (kk < 0)
         continue;
       if (active.recompute(kk))
         recalculate = true;
       rcsingles[k] = true;
     }
     if (recalculate)
     {
       for (int k = 0; k < myVars.size(); ++k)
       {
         int kk = myVars.where(k);
         if (kk < 0)
           continue;
         if (rcsingles[k])
         {
           dhpsioverpsi[kk] = -RealType(0.5) * ValueType(Sum(lapLogPsi[k])) - ValueType(Dot(P.G, gradLogPsi[k]));
         }
       }
     }
   }

◆ evaluateDerivativesWF()

void evaluateDerivativesWF	(	ParticleSet &	P,
		const opt_variables_type &	active,
		Vector< ValueType > &	dlogpsi
	)

inlineoverride

Definition at line 337 of file J1OrbitalSoA.h.

References BLAS::cone, J1OrbitalSoA< FT >::dLogPsi, DistanceTableAB::getDisplRow(), DistanceTableAB::getDistRow(), ParticleSet::getDistTableAB(), ParticleSet::getTotalNum(), J1OrbitalSoA< FT >::gradLogPsi, J1OrbitalSoA< FT >::J1Functors, J1OrbitalSoA< FT >::lapLogPsi, J1OrbitalSoA< FT >::myTableID, J1OrbitalSoA< FT >::myVars, qmcplusplus::Units::time::ns, J1OrbitalSoA< FT >::OffSet, OHMMS_DIM, VariableSet::recompute(), J1OrbitalSoA< FT >::resizeWFOptVectors(), qmcplusplus::Units::second, VariableSet::size(), and VariableSet::where().

Referenced by J1OrbitalSoA< FT >::evaluateDerivatives().

   {
     resizeWFOptVectors();
     bool recalculate(false);
     std::vector<bool> rcsingles(myVars.size(), false);
     for (int k = 0; k < myVars.size(); ++k)
     {
       int kk = myVars.where(k);
       if (kk < 0)
         continue;
       if (active.recompute(kk))
         recalculate = true;
       rcsingles[k] = true;
     }
     if (recalculate)
     {
       const size_t NumVars = myVars.size();
       for (int p = 0; p < NumVars; ++p)
       {
         gradLogPsi[p] = 0.0;
         lapLogPsi[p]  = 0.0;
       }
       dLogPsi = 0.0;
 
       const auto& d_table = P.getDistTableAB(myTableID);
       std::vector<TinyVector<RealType, 3>> derivs(NumVars);
 
       constexpr RealType cone(1);
       constexpr RealType lapfac(OHMMS_DIM - cone);
       const size_t ns = d_table.sources();
       const size_t nt = P.getTotalNum();
 
       aligned_vector<int> iadj(nt);
       aligned_vector<RealType> dist(nt);
       std::vector<PosType> displ(nt);
 
       for (size_t i = 0; i < ns; ++i)
       {
         FT* func = J1Functors[i];
         if (func == nullptr)
           continue;
         int first(OffSet[i].first);
         int last(OffSet[i].second);
         bool recalcFunc(false);
         for (int rcs = first; rcs < last; rcs++)
           if (rcsingles[rcs] == true)
             recalcFunc = true;
         if (recalcFunc)
         {
           for (size_t j = 0; j < nt; ++j)
           {
             std::fill(derivs.begin(), derivs.end(), 0);
             auto dist = P.getDistTableAB(myTableID).getDistRow(j)[i];
             if (!func->evaluateDerivatives(dist, derivs))
               continue;
             RealType rinv(cone / dist);
             const PosType& dr = P.getDistTableAB(myTableID).getDisplRow(j)[i];
             for (int p = first, ip = 0; p < last; ++p, ++ip)
             {
               dLogPsi[p] -= derivs[ip][0];
               RealType dudr(rinv * derivs[ip][1]);
               gradLogPsi[p][j] += dudr * dr;
               lapLogPsi[p][j] -= derivs[ip][2] + lapfac * dudr;
             }
           }
         }
       }
       for (int k = 0; k < myVars.size(); ++k)
       {
         int kk = myVars.where(k);
         if (kk < 0)
           continue;
         if (rcsingles[k])
         {
           dlogpsi[kk] = ValueType(dLogPsi[k]);
         }
       }
     }
   }

◆ evaluateDerivRatios()

void evaluateDerivRatios	(	const VirtualParticleSet &	VP,
		const opt_variables_type &	optvars,
		std::vector< ValueType > &	ratios,
		Matrix< ValueType > &	dratios
	)

inlineoverride

Definition at line 566 of file J1OrbitalSoA.h.

References J1OrbitalSoA< FT >::evaluateRatios(), DistanceTableAB::getDistRow(), ParticleSet::getDistTableAB(), VirtualParticleSet::getRefPS(), VirtualParticleSet::getTotalNum(), J1OrbitalSoA< FT >::J1Functors, J1OrbitalSoA< FT >::myTableID, J1OrbitalSoA< FT >::myVars, qmcplusplus::Units::time::ns, J1OrbitalSoA< FT >::OffSet, VariableSet::recompute(), VirtualParticleSet::refPtcl, qmcplusplus::Units::second, VariableSet::size(), and VariableSet::where().

   {
     evaluateRatios(VP, ratios);
     bool recalculate(false);
     std::vector<bool> rcsingles(myVars.size(), false);
     for (int k = 0; k < myVars.size(); ++k)
     {
       const int kk = myVars.where(k);
       if (kk < 0)
         continue;
       if (optvars.recompute(kk))
         recalculate = true;
       rcsingles[k] = true;
     }
 
     if (recalculate)
     {
       const size_t NumVars = myVars.size();
       const auto& d_table  = VP.getDistTableAB(myTableID);
       std::vector<RealType> derivs_ref(NumVars);
       std::vector<RealType> derivs(NumVars);
 
       const size_t ns = d_table.sources();
       const size_t nt = VP.getTotalNum();
 
       const auto& dist_ref = VP.getRefPS().getDistTableAB(myTableID).getDistRow(VP.refPtcl);
 
       for (size_t i = 0; i < ns; ++i)
       {
         FT* func = J1Functors[i];
         if (func == nullptr)
           continue;
         int first(OffSet[i].first);
         int last(OffSet[i].second);
         bool recalcFunc(false);
         for (int rcs = first; rcs < last; rcs++)
           if (rcsingles[rcs] == true)
             recalcFunc = true;
         if (recalcFunc)
         {
           //first calculate the old derivatives VP.refPctl.
           std::fill(derivs_ref.begin(), derivs_ref.end(), 0);
           func->evaluateDerivatives(dist_ref[i], derivs_ref);
           for (size_t j = 0; j < nt; ++j)
           {
             std::fill(derivs.begin(), derivs.end(), 0);
             //first calculate the new derivatives
             func->evaluateDerivatives(VP.getDistTableAB(myTableID).getDistRow(j)[i], derivs);
             //compute the new derivatives - old derivatives
             for (int ip = 0, p = func->myVars.Index.front(); ip < func->myVars.Index.size(); ++ip, ++p)
               dratios[j][p] += derivs_ref[ip] - derivs[ip];
           }
         }
       }
     }
   }

◆ evaluateGL()

LogValue evaluateGL	(	const ParticleSet &	P,
		ParticleSet::ParticleGradient &	G,
		ParticleSet::ParticleLaplacian &	L,
		bool	fromscratch = `false`
	)

inlineoverrideprivatevirtual

compute gradients and laplacian of the TWF with respect to each particle.

Parameters

P	particle set
G	Gradients, $\nabla\ln\Psi$
L	Laplacians, $\nabla^2\ln\Psi$
fromscratch	if true and this WFC is sensitive to numeical error accumulation, all the internal data are recomputed from scratch.

Returns: log(psi)

Reimplemented from WaveFunctionComponent.

Definition at line 125 of file J1OrbitalSoA.h.

References J1OrbitalSoA< FT >::computeGL(), and WaveFunctionComponent::log_value_.

   {
     return log_value_ = computeGL(G, L);
   }

◆ evaluateHessian()

void evaluateHessian	(	ParticleSet &	P,
		HessVector &	grad_grad_psi
	)

inlineoverridevirtual

Reimplemented from WaveFunctionComponent.

Definition at line 259 of file J1OrbitalSoA.h.

References Tensor< T, D >::diagonal(), ParticleSet::getDistTableAB(), ParticleSet::getGroupID(), J1OrbitalSoA< FT >::Ions, J1OrbitalSoA< FT >::J1UniqueFunctors, J1OrbitalSoA< FT >::myTableID, J1OrbitalSoA< FT >::Nelec, J1OrbitalSoA< FT >::Nions, and qmcplusplus::outerProduct().

   {
     const auto& d_ie(P.getDistTableAB(myTableID));
     valT dudr, d2udr2;
 
     Tensor<valT, DIM> ident;
     grad_grad_psi = 0.0;
     ident.diagonal(1.0);
 
     for (int iel = 0; iel < Nelec; ++iel)
     {
       const auto& dist  = d_ie.getDistRow(iel);
       const auto& displ = d_ie.getDisplRow(iel);
       for (int iat = 0; iat < Nions; iat++)
       {
         int gid    = Ions.getGroupID(iat);
         auto* func = J1UniqueFunctors[gid].get();
         if (func != nullptr)
         {
           RealType r    = dist[iat];
           RealType rinv = 1.0 / r;
           PosType dr    = displ[iat];
           func->evaluate(r, dudr, d2udr2);
           grad_grad_psi[iel] -= rinv * rinv * outerProduct(dr, dr) * (d2udr2 - dudr * rinv) + ident * dudr * rinv;
         }
       }
     }
   }

◆ evaluateLog()

LogValue evaluateLog	(	const ParticleSet &	P,
		ParticleSet::ParticleGradient &	G,
		ParticleSet::ParticleLaplacian &	L
	)

inlineoverridevirtual

evaluate the value of the WaveFunctionComponent from scratch

Parameters

[in]	P	active ParticleSet
[out]	G	Gradients, $\nabla\ln\Psi$
[out]	L	Laplacians, $\nabla^2\ln\Psi$

Returns: the log value

Mainly for walker-by-walker move. The initial stage of particle-by-particle move also uses this. causes complete state update in WFC's

Implements WaveFunctionComponent.

Definition at line 251 of file J1OrbitalSoA.h.

References J1OrbitalSoA< FT >::computeGL(), WaveFunctionComponent::log_value_, and J1OrbitalSoA< FT >::recompute().

   {
     recompute(P);
     return log_value_ = computeGL(G, L);
   }

◆ evaluateRatios()

void evaluateRatios	(	const VirtualParticleSet &	VP,
		std::vector< ValueType > &	ratios
	)

inlineoverride

Definition at line 295 of file J1OrbitalSoA.h.

References J1OrbitalSoA< FT >::computeU(), qmcplusplus::exp(), DistanceTableAB::getDistRow(), ParticleSet::getDistTableAB(), J1OrbitalSoA< FT >::myTableID, VirtualParticleSet::refPtcl, and J1OrbitalSoA< FT >::Vat.

Referenced by J1OrbitalSoA< FT >::evaluateDerivRatios().

   {
     for (int k = 0; k < ratios.size(); ++k)
       ratios[k] = std::exp(Vat[VP.refPtcl] - computeU(VP.getDistTableAB(myTableID).getDistRow(k)));
   }

◆ evaluateRatiosAlltoOne()

void evaluateRatiosAlltoOne	(	ParticleSet &	P,
		std::vector< ValueType > &	ratios
	)

inlineoverride

Definition at line 417 of file J1OrbitalSoA.h.

References J1OrbitalSoA< FT >::curAt, J1OrbitalSoA< FT >::DistCompressed, qmcplusplus::exp(), ParticleSet::first(), ParticleSet::getDistTableAB(), DistanceTableAB::getTempDists(), J1OrbitalSoA< FT >::Ions, J1OrbitalSoA< FT >::J1UniqueFunctors, ParticleSet::last(), J1OrbitalSoA< FT >::myTableID, J1OrbitalSoA< FT >::Nelec, J1OrbitalSoA< FT >::NumGroups, and J1OrbitalSoA< FT >::Vat.

   {
     const auto& dist = P.getDistTableAB(myTableID).getTempDists();
     curAt            = valT(0);
     for (int jg = 0; jg < NumGroups; ++jg)
     {
       if (J1UniqueFunctors[jg] != nullptr)
         curAt += J1UniqueFunctors[jg]->evaluateV(-1, Ions.first(jg), Ions.last(jg), dist.data(), DistCompressed.data());
     }
 
     for (int i = 0; i < Nelec; ++i)
       ratios[i] = std::exp(Vat[i] - curAt);
   }

◆ extractOptimizableObjectRefs()

void extractOptimizableObjectRefs ( UniqueOptObjRefs & opt_obj_refs )

inlineoverridevirtual

extract underlying OptimizableObject references

Parameters

opt_obj_refs aggregated list of optimizable object references

Reimplemented from WaveFunctionComponent.

Definition at line 526 of file J1OrbitalSoA.h.

References J1OrbitalSoA< FT >::J1UniqueFunctors, and UniqueOptObjRefs::push_back().

   {
     for (auto& functor : J1UniqueFunctors)
       if (functor)
         opt_obj_refs.push_back(*functor);
   }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements WaveFunctionComponent.

Definition at line 199 of file J1OrbitalSoA.h.

199 { return "J1OrbitalSoA"; }

◆ getFunctors()

const auto& getFunctors ( ) const

inline

Definition at line 230 of file J1OrbitalSoA.h.

References J1OrbitalSoA< FT >::J1Functors.

230 { return J1Functors; }

qmcplusplus::J1OrbitalSoA::J1Functors

std::vector< FT * > J1Functors

Container for .

Definition: J1OrbitalSoA.h:92

◆ initialize()

void initialize ( const ParticleSet & els )

inline

Definition at line 202 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::J1OrbitalSoA().

   {
     J1Functors.resize(Nions, nullptr);
     GroupFunctors.resize(NumGroups, nullptr);
     J1UniqueFunctors.resize(Ions.getSpeciesSet().getTotalNum());
     Vat.resize(Nelec);
     Grad.resize(Nelec);
     Lap.resize(Nelec);
 
     U.resize(Nions);
     dU.resize(Nions);
     d2U.resize(Nions);
     d3U.resize(Nions);
     DistCompressed.resize(Nions);
     DistIndice.resize(Nions);
   }

◆ isOptimizable()

bool isOptimizable ( ) const

inlineoverridevirtual

WaveFunctionComponent virtual functions that are not essential for the development

Reimplemented from WaveFunctionComponent.

Definition at line 524 of file J1OrbitalSoA.h.

524 { return true; }

◆ makeClone()

std::unique_ptr<WaveFunctionComponent> makeClone ( ParticleSet & tqp ) const

inlineoverridevirtual

make clone

Parameters

tqp	target Quantum ParticleSet
deepcopy	if true, make a decopy

If not true, return a proxy class

Reimplemented from WaveFunctionComponent.

Definition at line 507 of file J1OrbitalSoA.h.

References J1OrbitalSoA< FT >::Ions, J1OrbitalSoA< FT >::J1UniqueFunctors, WaveFunctionComponent::my_name_, J1OrbitalSoA< FT >::myVars, qmcplusplus::n, J1OrbitalSoA< FT >::OffSet, and J1OrbitalSoA< FT >::use_offload_.

   {
     auto j1copy = std::make_unique<J1OrbitalSoA<FT>>(my_name_, Ions, tqp, use_offload_);
     for (size_t i = 0, n = J1UniqueFunctors.size(); i < n; ++i)
     {
       if (J1UniqueFunctors[i] != nullptr)
       {
         auto fc = std::make_unique<FT>(*J1UniqueFunctors[i].get());
         j1copy->addFunc(i, std::move(fc));
       }
     }
     j1copy->myVars = myVars;
     j1copy->OffSet = OffSet;
     return j1copy;
   }

◆ mw_evaluateRatios()

void mw_evaluateRatios	(	const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list,
		const RefVectorWithLeader< const VirtualParticleSet > &	vp_list,
		std::vector< std::vector< ValueType >> &	ratios
	)		const

override

Definition at line 110 of file J1OrbitalSoA.cpp.

References qmcplusplus::exp(), RefVectorWithLeader< T >::getCastedElement(), RefVectorWithLeader< T >::getCastedLeader(), RefVectorWithLeader< T >::getLeader(), VirtualParticleSet::getTotalNum(), WaveFunctionComponent::mw_evaluateRatios(), and J1OrbitalSoA< FT >::mw_mem_handle_.

 {
   if (!use_offload_)
   {
     WaveFunctionComponent::mw_evaluateRatios(wfc_list, vp_list, ratios);
     return;
   }
 
   // add early return to prevent from accessing vp_list[0]
   if (wfc_list.size() == 0)
     return;
   auto& wfc_leader        = wfc_list.getCastedLeader<J1OrbitalSoA<FT>>();
   auto& vp_leader         = vp_list.getLeader();
   const auto& mw_refPctls = vp_leader.getMultiWalkerRefPctls();
   auto& mw_mem            = wfc_leader.mw_mem_handle_.getResource();
   auto& mw_vals           = mw_mem.mw_vals;
   auto& mw_minus_one      = mw_mem.mw_minus_one;
   const int nw            = wfc_list.size();
 
   const size_t nVPs = mw_refPctls.size();
   mw_vals.resize(nVPs);
   mw_mem.resize_minus_one(nVPs);
 
   const auto& dt_leader(vp_leader.getDistTableAB(wfc_leader.myTableID));
 
   FT::mw_evaluateV(NumGroups, GroupFunctors.data(), wfc_leader.Nions, grp_ids.data(), nVPs, mw_minus_one.data(),
                    dt_leader.getMultiWalkerDataPtr(), dt_leader.getPerTargetPctlStrideSize(), mw_vals.data(),
                    mw_mem.transfer_buffer);
 
   size_t ivp = 0;
   for (int iw = 0; iw < nw; ++iw)
   {
     const VirtualParticleSet& vp = vp_list[iw];
     auto& wfc                    = wfc_list.getCastedElement<J1OrbitalSoA<FT>>(iw);
     for (int k = 0; k < vp.getTotalNum(); ++k, ivp++)
       ratios[iw][k] = std::exp(wfc.Vat[mw_refPctls[ivp]] - mw_vals[ivp]);
   }
   assert(ivp == nVPs);
 }

◆ ratio()

PsiValue ratio	(	ParticleSet &	P,
		int	iat
	)

inlineoverridevirtual

evaluate the ratio of the new to old WaveFunctionComponent value

Parameters

P	the active ParticleSet
iat	the index of a particle

Returns: $\psi( \{ {\bf R}^{'} \} )/ \psi( \{ {\bf R}\})$

Specialized for particle-by-particle move

Implements WaveFunctionComponent.

Definition at line 288 of file J1OrbitalSoA.h.

References J1OrbitalSoA< FT >::computeU(), J1OrbitalSoA< FT >::curAt, qmcplusplus::exp(), ParticleSet::getDistTableAB(), DistanceTableAB::getTempDists(), J1OrbitalSoA< FT >::myTableID, WaveFunctionComponent::ORB_PBYP_RATIO, WaveFunctionComponent::UpdateMode, and J1OrbitalSoA< FT >::Vat.

   {
     UpdateMode = ORB_PBYP_RATIO;
     curAt      = computeU(P.getDistTableAB(myTableID).getTempDists());
     return std::exp(static_cast<PsiValue>(Vat[iat] - curAt));
   }

◆ ratioGrad()

PsiValue ratioGrad	(	ParticleSet &	P,
		int	iat,
		GradType &	grad_iat
	)

inlineoverridevirtual

compute the gradient during particle-by-particle update

Parameters

P	quantum particleset
iat	particle index

Using getTempDists(). curAt, curGrad and curLap are computed.

Reimplemented from WaveFunctionComponent.

Definition at line 443 of file J1OrbitalSoA.h.

   {
     UpdateMode = ORB_PBYP_PARTIAL;
 
     computeU3(P, iat, P.getDistTableAB(myTableID).getTempDists());
     curLap = accumulateGL(dU.data(), d2U.data(), P.getDistTableAB(myTableID).getTempDispls(), curGrad);
     curAt  = simd::accumulate_n(U.data(), Nions, valT());
     grad_iat += curGrad;
     return std::exp(static_cast<PsiValue>(Vat[iat] - curAt));
   }

◆ recompute()

void recompute ( const ParticleSet & P )

inlineoverridevirtual

recompute the value of the WaveFunctionComponents which require critical accuracy.

needed for Slater Determinants but not needed for most types of WaveFunctionComponents

Reimplemented from WaveFunctionComponent.

Definition at line 240 of file J1OrbitalSoA.h.

References qmcplusplus::simd::accumulate_n(), J1OrbitalSoA< FT >::accumulateGL(), J1OrbitalSoA< FT >::computeU3(), J1OrbitalSoA< FT >::d2U, J1OrbitalSoA< FT >::dU, ParticleSet::getDistTableAB(), J1OrbitalSoA< FT >::Grad, J1OrbitalSoA< FT >::Lap, J1OrbitalSoA< FT >::myTableID, J1OrbitalSoA< FT >::Nelec, J1OrbitalSoA< FT >::Nions, J1OrbitalSoA< FT >::U, and J1OrbitalSoA< FT >::Vat.

Referenced by J1OrbitalSoA< FT >::evaluateLog().

   {
     const auto& d_ie(P.getDistTableAB(myTableID));
     for (int iat = 0; iat < Nelec; ++iat)
     {
       computeU3(P, iat, d_ie.getDistRow(iat));
       Vat[iat] = simd::accumulate_n(U.data(), Nions, valT());
       Lap[iat] = accumulateGL(dU.data(), d2U.data(), d_ie.getDisplRow(iat), Grad[iat]);
     }
   }

◆ registerData()

void registerData	(	ParticleSet &	P,
		WFBufferType &	buf
	)

inlineoverridevirtual

For particle-by-particle move.

Requests space in the buffer based on the data type sizes of the objects in this class.

Parameters

P	particle set
buf	Anonymous storage

Implements WaveFunctionComponent.

Definition at line 473 of file J1OrbitalSoA.h.

References PooledMemory< T_scalar, Alloc >::add(), Vector< T, Alloc >::begin(), WaveFunctionComponent::Bytes_in_WFBuffer, PooledMemory< T_scalar, Alloc >::current(), Vector< T, Alloc >::end(), PooledMemory< T_scalar, Alloc >::forward(), Vector< T, Alloc >::free(), J1OrbitalSoA< FT >::Grad, J1OrbitalSoA< FT >::Lap, and J1OrbitalSoA< FT >::Vat.

   {
     if (Bytes_in_WFBuffer == 0)
     {
       Bytes_in_WFBuffer = buf.current();
       buf.add(Vat.begin(), Vat.end());
       buf.add(Grad.begin(), Grad.end());
       buf.add(Lap.begin(), Lap.end());
       Bytes_in_WFBuffer = buf.current() - Bytes_in_WFBuffer;
       // free local space
       Vat.free();
       Grad.free();
       Lap.free();
     }
     else
     {
       buf.forward(Bytes_in_WFBuffer);
     }
   }

◆ releaseResource()

void releaseResource	(	ResourceCollection &	collection,
		const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list
	)		const

overridevirtual

return a shared resource to a collection

Reimplemented from WaveFunctionComponent.

Definition at line 102 of file J1OrbitalSoA.cpp.

References RefVectorWithLeader< T >::getCastedLeader(), and ResourceCollection::takebackResource().

 {
   auto& wfc_leader = wfc_list.getCastedLeader<J1OrbitalSoA<FT>>();
   collection.takebackResource(wfc_leader.mw_mem_handle_);
 }

◆ resizeWFOptVectors()

void resizeWFOptVectors ( )

inlineprivate

Definition at line 107 of file J1OrbitalSoA.h.

References J1OrbitalSoA< FT >::dLogPsi, J1OrbitalSoA< FT >::gradLogPsi, J1OrbitalSoA< FT >::lapLogPsi, J1OrbitalSoA< FT >::myVars, J1OrbitalSoA< FT >::Nelec, Vector< T, Alloc >::resize(), and VariableSet::size().

Referenced by J1OrbitalSoA< FT >::evaluateDerivativesWF().

   {
     dLogPsi.resize(myVars.size());
     gradLogPsi.resize(myVars.size(), GradDerivVec(Nelec));
     lapLogPsi.resize(myVars.size(), ValueDerivVec(Nelec));
   }

◆ restore()

void restore ( int iat )

inlineoverridevirtual

Rejected move.

Nothing to do

Implements WaveFunctionComponent.

Definition at line 455 of file J1OrbitalSoA.h.

455 {}

◆ updateBuffer()

LogValue updateBuffer	(	ParticleSet &	P,
		WFBufferType &	buf,
		bool	fromscratch = `false`
	)

inlineoverridevirtual

For particle-by-particle move.

Put the objects of this class in the walker buffer or forward the memory cursor.

Parameters

P	particle set
buf	Anonymous storage
fromscratch	request recomputing the precision critical pieces of wavefunction from scratch

Returns: log value of the wavefunction.

Implements WaveFunctionComponent.

Definition at line 493 of file J1OrbitalSoA.h.

References WaveFunctionComponent::Bytes_in_WFBuffer, J1OrbitalSoA< FT >::computeGL(), PooledMemory< T_scalar, Alloc >::forward(), ParticleSet::G, ParticleSet::L, and WaveFunctionComponent::log_value_.

   {
     log_value_ = computeGL(P.G, P.L);
     buf.forward(Bytes_in_WFBuffer);
     return log_value_;
   }

Member Data Documentation

◆ curAt

valT curAt

private

Definition at line 80 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::acceptMove(), J1OrbitalSoA< FT >::evaluateRatiosAlltoOne(), J1OrbitalSoA< FT >::ratio(), and J1OrbitalSoA< FT >::ratioGrad().

◆ curGrad

posT curGrad

private

Definition at line 82 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::acceptMove(), and J1OrbitalSoA< FT >::ratioGrad().

◆ curLap

valT curLap

private

Definition at line 81 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::acceptMove(), and J1OrbitalSoA< FT >::ratioGrad().

◆ d2U

aligned_vector<valT> d2U

private

Definition at line 86 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::acceptMove(), J1OrbitalSoA< FT >::computeU3(), J1OrbitalSoA< FT >::evalGradSource(), J1OrbitalSoA< FT >::initialize(), J1OrbitalSoA< FT >::ratioGrad(), and J1OrbitalSoA< FT >::recompute().

◆ d3U

aligned_vector<valT> d3U

private

Definition at line 86 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::evalGradSource(), and J1OrbitalSoA< FT >::initialize().

◆ DistCompressed

aligned_vector<valT> DistCompressed

private

Definition at line 87 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::computeU(), J1OrbitalSoA< FT >::computeU3(), J1OrbitalSoA< FT >::evaluateRatiosAlltoOne(), and J1OrbitalSoA< FT >::initialize().

◆ DistIndice

aligned_vector<int> DistIndice

private

Definition at line 88 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::computeU3(), and J1OrbitalSoA< FT >::initialize().

◆ dLogPsi

Vector<RealType> dLogPsi

private

Definition at line 101 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::evaluateDerivativesWF(), and J1OrbitalSoA< FT >::resizeWFOptVectors().

◆ dU

aligned_vector<valT> dU

private

Definition at line 86 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::acceptMove(), J1OrbitalSoA< FT >::computeU3(), J1OrbitalSoA< FT >::evalGradSource(), J1OrbitalSoA< FT >::initialize(), J1OrbitalSoA< FT >::ratioGrad(), and J1OrbitalSoA< FT >::recompute().

◆ Grad

Vector<posT> Grad

private

Definition at line 89 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::acceptMove(), J1OrbitalSoA< FT >::computeGL(), J1OrbitalSoA< FT >::copyFromBuffer(), J1OrbitalSoA< FT >::evalGrad(), J1OrbitalSoA< FT >::initialize(), J1OrbitalSoA< FT >::recompute(), and J1OrbitalSoA< FT >::registerData().

◆ gradLogPsi

std::vector<GradDerivVec> gradLogPsi

private

Definition at line 102 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::evaluateDerivatives(), J1OrbitalSoA< FT >::evaluateDerivativesWF(), and J1OrbitalSoA< FT >::resizeWFOptVectors().

◆ GroupFunctors

std::vector<FT*> GroupFunctors

private

functor for each ion group Conceptually, this is different from unique functions.

In a spin polarized system, two species may share the same J1 functor. FIXME However this is not supported right now. Each species needs its dedicated function.

Definition at line 98 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::addFunc(), and J1OrbitalSoA< FT >::initialize().

◆ grp_ids

Vector<int, OffloadPinnedAllocator<int> > grp_ids

private

the group_id of each particle

Definition at line 75 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::J1OrbitalSoA().

◆ Ions

const ParticleSet& Ions

private

reference to the sources (ions)

Definition at line 73 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::addFunc(), J1OrbitalSoA< FT >::computeU(), J1OrbitalSoA< FT >::computeU3(), J1OrbitalSoA< FT >::evaluateHessian(), J1OrbitalSoA< FT >::evaluateRatiosAlltoOne(), J1OrbitalSoA< FT >::initialize(), and J1OrbitalSoA< FT >::makeClone().

◆ J1Functors

std::vector<FT*> J1Functors

private

Container for $F[ig*NIons+jg]$ .

Definition at line 92 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::addFunc(), J1OrbitalSoA< FT >::checkOutVariables(), J1OrbitalSoA< FT >::evaluateDerivativesWF(), J1OrbitalSoA< FT >::evaluateDerivRatios(), J1OrbitalSoA< FT >::getFunctors(), and J1OrbitalSoA< FT >::initialize().

◆ J1UniqueFunctors

std::vector<std::unique_ptr<FT> > J1UniqueFunctors

protected

container for the unique Jastrow functions

Definition at line 190 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::addFunc(), J1OrbitalSoA< FT >::checkOutVariables(), J1OrbitalSoA< FT >::computeU(), J1OrbitalSoA< FT >::computeU3(), J1OrbitalSoA< FT >::evalGradSource(), J1OrbitalSoA< FT >::evaluateHessian(), J1OrbitalSoA< FT >::evaluateRatiosAlltoOne(), J1OrbitalSoA< FT >::extractOptimizableObjectRefs(), J1OrbitalSoA< FT >::initialize(), and J1OrbitalSoA< FT >::makeClone().

◆ Lap

Vector<valT> Lap

private

Definition at line 90 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::acceptMove(), J1OrbitalSoA< FT >::computeGL(), J1OrbitalSoA< FT >::copyFromBuffer(), J1OrbitalSoA< FT >::initialize(), J1OrbitalSoA< FT >::recompute(), and J1OrbitalSoA< FT >::registerData().

◆ lapLogPsi

std::vector<ValueDerivVec> lapLogPsi

private

Definition at line 103 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::evaluateDerivatives(), J1OrbitalSoA< FT >::evaluateDerivativesWF(), and J1OrbitalSoA< FT >::resizeWFOptVectors().

◆ mw_mem_handle_

ResourceHandle<J1OrbitalSoAMultiWalkerMem<RealType> > mw_mem_handle_

private

Definition at line 105 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::acquireResource(), and J1OrbitalSoA< FT >::mw_evaluateRatios().

◆ myTableID

const int myTableID

private

table index

Definition at line 65 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::acceptMove(), J1OrbitalSoA< FT >::evalGradSource(), J1OrbitalSoA< FT >::evaluateDerivativesWF(), J1OrbitalSoA< FT >::evaluateDerivRatios(), J1OrbitalSoA< FT >::evaluateHessian(), J1OrbitalSoA< FT >::evaluateRatios(), J1OrbitalSoA< FT >::evaluateRatiosAlltoOne(), J1OrbitalSoA< FT >::ratio(), J1OrbitalSoA< FT >::ratioGrad(), and J1OrbitalSoA< FT >::recompute().

◆ myVars

opt_variables_type myVars

private

variables handled by this orbital

Definition at line 78 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::checkOutVariables(), J1OrbitalSoA< FT >::evaluateDerivatives(), J1OrbitalSoA< FT >::evaluateDerivativesWF(), J1OrbitalSoA< FT >::evaluateDerivRatios(), J1OrbitalSoA< FT >::makeClone(), and J1OrbitalSoA< FT >::resizeWFOptVectors().

◆ Nelec

const int Nelec

private

number of electrons

Definition at line 69 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::computeGL(), J1OrbitalSoA< FT >::copyFromBuffer(), J1OrbitalSoA< FT >::evalGradSource(), J1OrbitalSoA< FT >::evaluateHessian(), J1OrbitalSoA< FT >::evaluateRatiosAlltoOne(), J1OrbitalSoA< FT >::initialize(), J1OrbitalSoA< FT >::recompute(), and J1OrbitalSoA< FT >::resizeWFOptVectors().

◆ Nions

const int Nions

private

number of ions

Definition at line 67 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::accumulateGL(), J1OrbitalSoA< FT >::computeU3(), J1OrbitalSoA< FT >::evaluateHessian(), J1OrbitalSoA< FT >::initialize(), J1OrbitalSoA< FT >::J1OrbitalSoA(), J1OrbitalSoA< FT >::ratioGrad(), and J1OrbitalSoA< FT >::recompute().

◆ NumGroups

const int NumGroups

private

number of ion groups

Definition at line 71 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::computeU(), J1OrbitalSoA< FT >::computeU3(), J1OrbitalSoA< FT >::evaluateRatiosAlltoOne(), J1OrbitalSoA< FT >::initialize(), and J1OrbitalSoA< FT >::J1OrbitalSoA().

◆ OffSet

std::vector<std::pair<int, int> > OffSet

private

Definition at line 100 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::checkOutVariables(), J1OrbitalSoA< FT >::evaluateDerivativesWF(), J1OrbitalSoA< FT >::evaluateDerivRatios(), and J1OrbitalSoA< FT >::makeClone().

◆ U

aligned_vector<valT> U

private

Definition at line 86 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::computeU3(), J1OrbitalSoA< FT >::evalGradSource(), J1OrbitalSoA< FT >::initialize(), J1OrbitalSoA< FT >::ratioGrad(), and J1OrbitalSoA< FT >::recompute().

◆ use_offload_

const bool use_offload_

private

if true use offload

Definition at line 62 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::J1OrbitalSoA(), and J1OrbitalSoA< FT >::makeClone().

◆ Vat

Vector<valT> Vat

private

$Vat[i] = sum_(j) u_{i,j}$

Definition at line 85 of file J1OrbitalSoA.h.

Referenced by J1OrbitalSoA< FT >::acceptMove(), J1OrbitalSoA< FT >::computeGL(), J1OrbitalSoA< FT >::copyFromBuffer(), J1OrbitalSoA< FT >::evaluateRatios(), J1OrbitalSoA< FT >::evaluateRatiosAlltoOne(), J1OrbitalSoA< FT >::initialize(), J1OrbitalSoA< FT >::ratio(), J1OrbitalSoA< FT >::ratioGrad(), J1OrbitalSoA< FT >::recompute(), and J1OrbitalSoA< FT >::registerData().

◆ qmcplusplus::J1Spin

struct qmcplusplus::J1Spin

template<class FT>
struct qmcplusplus::J1Spin< FT >

Specialization for one-body Jastrow function using multiple functors.

Definition at line 34 of file J1Spin.h.

Inheritance diagram for J1Spin< FT >:

Collaboration diagram for J1Spin< FT >:

Public Types
using	FuncType = FT
	alias FuncType More...

using	valT = typename FT::real_type
	type of each component U, dU, d2U; More...

using	posT = TinyVector< valT, OHMMS_DIM >
	element position type More...

using	DistRow = DistanceTable::DistRow
	use the same container More...

using	DisplRow = DistanceTable::DisplRow

using	GradDerivVec = ParticleAttrib< QTFull::GradType >

using	ValueDerivVec = ParticleAttrib< QTFull::ValueType >

Public Types inherited from WaveFunctionComponent
enum	{ ORB_PBYP_RATIO, ORB_PBYP_ALL, ORB_PBYP_PARTIAL, ORB_WALKER, ORB_ALLWALKER }
	enum for a update mode More...

using	Walker_t = ParticleSet::Walker_t

using	WFBufferType = Walker_t::WFBuffer_t

using	BufferType = Walker_t::Buffer_t

using	RealMatrix_t = OrbitalSetTraits< RealType >::ValueMatrix

using	ValueVector = OrbitalSetTraits< ValueType >::ValueVector

using	ValueMatrix = OrbitalSetTraits< ValueType >::ValueMatrix

using	GradMatrix = OrbitalSetTraits< ValueType >::GradMatrix

using	HessType = OrbitalSetTraits< ValueType >::HessType

using	HessVector = OrbitalSetTraits< ValueType >::HessVector

using	LogValue = std::complex< QTFull::RealType >

using	PsiValue = QTFull::ValueType

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
void	resizeWFOptVectors ()

	J1Spin (const std::string &obj_name, const ParticleSet &ions, ParticleSet &els, bool use_offload)

	J1Spin (const J1Spin &rhs)=delete

	J1Spin (const J1Spin &rhs, ParticleSet &tqp)

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

void	initialize (ParticleSet &els)

void	addFunc (int source_type, std::unique_ptr< FT > afunc, int target_type=-1)

void	recompute (const ParticleSet &P) override
	recompute the value of the WaveFunctionComponents which require critical accuracy. More...

LogValue	evaluateLog (const ParticleSet &P, ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L) override
	evaluate the value of the WaveFunctionComponent from scratch More...

void	evaluateHessian (ParticleSet &P, HessVector &grad_grad_psi) override

PsiValue	ratio (ParticleSet &P, int iat) override
	evaluate the ratio of the new to old WaveFunctionComponent value More...

void	evaluateRatios (const VirtualParticleSet &VP, std::vector< ValueType > &ratios) override

void	evaluateDerivatives (ParticleSet &P, const opt_variables_type &active, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi) override

void	evaluateDerivativesWF (ParticleSet &P, const opt_variables_type &active, Vector< ValueType > &dlogpsi) override

valT	computeU (const ParticleSet &P, int iat, const DistRow &dist)

void	evaluateRatiosAlltoOne (ParticleSet &P, std::vector< ValueType > &ratios) override

QTFull::RealType	computeGL (ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L) const
	compute G and L from internally stored data More...

LogValue	evaluateGL (const ParticleSet &P, ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L, bool fromscratch=false) override
	compute gradients and laplacian of the TWF with respect to each particle. More...

valT	accumulateGL (const valT restrict du, const valT restrict d2u, const DisplRow &displ, posT &grad) const
	compute gradient and lap More...

void	computeU3 (const ParticleSet &P, int iat, const DistRow &dist)
	compute U, dU and d2U More...

GradType	evalGrad (ParticleSet &P, int iat) override
	compute the gradient during particle-by-particle update More...

PsiValue	ratioGrad (ParticleSet &P, int iat, GradType &grad_iat) override
	compute the gradient during particle-by-particle update More...

void	restore (int iat) override
	Rejected move. More...

void	acceptMove (ParticleSet &P, int iat, bool safe_to_delay=false) override
	Accpted move. More...

void	registerData (ParticleSet &P, WFBufferType &buf) override
	For particle-by-particle move. More...

LogValue	updateBuffer (ParticleSet &P, WFBufferType &buf, bool fromscratch=false) override
	For particle-by-particle move. More...

void	copyFromBuffer (ParticleSet &P, WFBufferType &buf) override
	For particle-by-particle move. More...

std::unique_ptr< WaveFunctionComponent >	makeClone (ParticleSet &tqp) const override
	make clone More...

GradType	evalGradSource (ParticleSet &P, ParticleSet &source, int isrc) override
	return the logarithmic gradient for the iat-th particle of the source particleset More...

GradType	evalGradSource (ParticleSet &P, ParticleSet &source, int isrc, TinyVector< ParticleSet::ParticleGradient, OHMMS_DIM > &grad_grad, TinyVector< ParticleSet::ParticleLaplacian, OHMMS_DIM > &lapl_grad) override
	Adds the gradient w.r.t. More...


bool	isOptimizable () const override

void	extractOptimizableObjectRefs (UniqueOptObjRefs &opt_obj_refs) override
	extract underlying OptimizableObject references More...

void	checkOutVariables (const opt_variables_type &active) override
	check out variational optimizable variables More...

Public Member Functions inherited from WaveFunctionComponent
const LogValue &	get_log_value () const

	WaveFunctionComponent (const std::string &obj_name="")
	default constructor More...

virtual	~WaveFunctionComponent ()
	default destructor More...

virtual void	checkSanity () const
	Validate the internal consistency of the object. More...

const std::string &	getName () const
	return object name More...

PsiValue	getValue () const
	assembles the full value More...

virtual bool	isFermionic () const
	true, if this component is fermionic More...

virtual bool	isMultiDet () const
	true, if this component is multi-determinant More...

virtual void	registerTWFFastDerivWrapper (const ParticleSet &P, TWFFastDerivWrapper &twf) const
	Register the component with the TWFFastDerivWrapper wrapper. More...

virtual void	mw_evaluateLog (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const RefVector< ParticleSet::ParticleGradient > &G_list, const RefVector< ParticleSet::ParticleLaplacian > &L_list) const
	evaluate from scratch the same type WaveFunctionComponent of multiple walkers More...

virtual void	mw_recompute (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< bool > &recompute) const

virtual void	prepareGroup (ParticleSet &P, int ig)
	Prepare internal data for updating WFC correspond to a particle group It should be called before moving particles of a given group. More...

virtual void	mw_prepareGroup (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int ig) const

virtual GradType	evalGradWithSpin (ParticleSet &P, int iat, ComplexType &spingrad)
	return the current spin gradient for the iat-th particle Default implementation assumes that WaveFunctionComponent does not explicitly depend on Spin. More...

template<CoordsType CT>
void	mw_evalGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const int iat, TWFGrads< CT > &grads_now) const
	compute the current gradients for the iat-th particle of multiple walkers More...

virtual void	mw_evalGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< GradType > &grad_now) const
	compute the current gradients for the iat-th particle of multiple walkers More...

virtual PsiValue	ratioGradWithSpin (ParticleSet &P, int iat, GradType &grad_iat, ComplexType &spingrad_iat)
	evaluate the ratio of the new to old WaveFunctionComponent value and the new spin gradient Default implementation assumes that WaveFunctionComponent does not explicitly depend on Spin. More...

template<CoordsType CT>
void	mw_ratioGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, TWFGrads< CT > &grad_new) const

virtual void	mw_ratioGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, std::vector< GradType > &grad_new) const
	compute the ratio of the new to old WaveFunctionComponent value and the new gradient of multiple walkers More...

virtual void	mw_accept_rejectMove (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, const std::vector< bool > &isAccepted, bool safe_to_delay=false) const
	moves of the iat-th particle on some walkers in a batch is accepted. More...

virtual void	completeUpdates ()
	complete all the delayed or asynchronous operations before leaving the p-by-p move region. More...

virtual void	mw_completeUpdates (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list) const
	complete all the delayed or asynchronous operations for all the walkers in a batch before leaving the p-by-p move region. More...

virtual void	mw_calcRatio (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios) const
	compute the ratio of the new to old WaveFunctionComponent value of multiple walkers More...

virtual void	mw_evaluateGL (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const RefVector< ParticleSet::ParticleGradient > &G_list, const RefVector< ParticleSet::ParticleLaplacian > &L_list, bool fromscratch) const
	evaluate gradients and laplacian of the same type WaveFunctionComponent of multiple walkers 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< WaveFunctionComponent > &wfc_list) const
	acquire a shared resource from a collection More...

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

virtual RealType	KECorrection ()
	Return the Chiesa kinetic energy correction. More...

virtual void	evaluateDerivatives (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi)=0
	Compute the derivatives of both the log of the wavefunction and kinetic energy with respect to optimizable parameters. More...

virtual void	evaluateDerivativesWF (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi)
	Compute the derivatives of the log of the wavefunction with respect to optimizable parameters. More...

virtual void	evaluateGradDerivatives (const ParticleSet::ParticleGradient &G_in, std::vector< ValueType > &dgradlogpsi)
	Calculates the derivatives of $\nabla \textnormal{log} \psi_f$ with respect to the optimizable parameters, and the dot product of this is then performed with the passed-in G_in gradient vector. More...

virtual void	finalizeOptimization ()

virtual void	evaluateRatiosAlltoOne (ParticleSet &P, std::vector< ValueType > &ratios)
	evaluate the ratios of one virtual move with respect to all the particles More...

virtual void	evaluateRatios (const VirtualParticleSet &VP, std::vector< ValueType > &ratios)
	evaluate ratios to evaluate the non-local PP More...

virtual void	evaluateSpinorRatios (const VirtualParticleSet &VP, const std::pair< ValueVector, ValueVector > &spinor_multiplier, std::vector< ValueType > &ratios)
	Used by SOECPComponent for faster SOC evaluation. More...

virtual void	mw_evaluateRatios (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< const VirtualParticleSet > &vp_list, std::vector< std::vector< ValueType >> &ratios) const
	evaluate ratios to evaluate the non-local PP multiple walkers More...

virtual void	evaluateDerivRatios (const VirtualParticleSet &VP, const opt_variables_type &optvars, std::vector< ValueType > &ratios, Matrix< ValueType > &dratios)
	evaluate ratios to evaluate the non-local PP More...

virtual void	mw_evalGradWithSpin (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< GradType > &grad_now, std::vector< ComplexType > &spingrad_now) const
	compute the current gradients and spin gradients for the iat-th particle of multiple walkers More...

virtual void	mw_ratioGradWithSpin (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, std::vector< GradType > &grad_new, std::vector< ComplexType > &spingrad_new) const
	compute the ratio of the new to old WaveFunctionComponent value and the new gradient/spingradient of multiple walkers More...

Public Attributes
const int	myTableID
	table index More...

const int	Nions
	number of ions More...

const int	Nelec
	number of electrons More...

const int	NumGroups

const int	NumTargetGroups

const ParticleSet &	Ions
	reference to the sources (ions) More...

opt_variables_type	myVars
	variables handled by this orbital More...

valT	curAt

valT	curLap

posT	curGrad

Vector< valT >	Vat
	$Vat[i] = sum_(j) u_{i,j}$ More...

aligned_vector< valT >	U

aligned_vector< valT >	dU

aligned_vector< valT >	d2U

aligned_vector< valT >	d3U

aligned_vector< valT >	DistCompressed

aligned_vector< int >	DistIndice

Vector< posT >	Grad

Vector< valT >	Lap

std::vector< std::unique_ptr< FT > >	J1UniqueFunctors
	container for the unique Jastrow functors (size NumGroups x NumTargetGroups) More...

std::vector< std::pair< int, int > >	OffSet

Vector< RealType >	dLogPsi

std::vector< GradDerivVec >	gradLogPsi

std::vector< ValueDerivVec >	lapLogPsi

Public Attributes inherited from WaveFunctionComponent
int	UpdateMode
	current update mode More...

opt_variables_type	myVars
	list of variables this WaveFunctionComponent handles More...

size_t	Bytes_in_WFBuffer
	Bytes in WFBuffer. More...

Additional Inherited Members
Protected Attributes inherited from WaveFunctionComponent
const std::string	my_name_
	Name of the object It is required to be different for objects of the same derived type like multiple J1. More...

LogValue	log_value_
	Current $\log\phi$ . More...

Member Typedef Documentation

◆ DisplRow

Definition at line 44 of file J1Spin.h.

◆ DistRow

qmcplusplus::QMCTraits::GradType

use the same container

Definition at line 43 of file J1Spin.h.

◆ FuncType

using FuncType = FT

alias FuncType

Definition at line 37 of file J1Spin.h.

◆ GradDerivVec

using GradDerivVec = ParticleAttrib<QTFull::GradType>

Definition at line 46 of file J1Spin.h.

◆ posT

using posT = TinyVector<valT, OHMMS_DIM>

element position type

Definition at line 41 of file J1Spin.h.

◆ valT

using valT = typename FT::real_type

type of each component U, dU, d2U;

Definition at line 39 of file J1Spin.h.

◆ ValueDerivVec

using ValueDerivVec = ParticleAttrib<QTFull::ValueType>

Definition at line 47 of file J1Spin.h.

Constructor & Destructor Documentation

◆ J1Spin() [1/3]

J1Spin	(	const std::string &	obj_name,
		const ParticleSet &	ions,
		ParticleSet &	els,
		bool	use_offload
	)

inline

Definition at line 93 of file J1Spin.h.

References J1Spin< FT >::initialize(), and WaveFunctionComponent::my_name_.

       : WaveFunctionComponent(obj_name),
         myTableID(els.addTable(ions, DTModes::NEED_VP_FULL_TABLE_ON_HOST)),
         Nions(ions.getTotalNum()),
         Nelec(els.getTotalNum()),
         NumGroups(ions.groups()),
         NumTargetGroups(els.groups()),
         Ions(ions)
   {
     if (my_name_.empty())
       throw std::runtime_error("J1Spin object name cannot be empty!");
     initialize(els);
   }

◆ J1Spin() [2/3]

J1Spin ( const J1Spin< FT > & rhs )

delete

◆ J1Spin() [3/3]

J1Spin	(	const J1Spin< FT > &	rhs,
		ParticleSet &	tqp
	)

inline

Definition at line 109 of file J1Spin.h.

References J1Spin< FT >::addFunc(), J1Spin< FT >::initialize(), J1Spin< FT >::J1UniqueFunctors, J1Spin< FT >::myVars, J1Spin< FT >::NumGroups, J1Spin< FT >::NumTargetGroups, and J1Spin< FT >::OffSet.

       : WaveFunctionComponent(rhs.my_name_),
         myTableID(rhs.myTableID),
         Nions(rhs.Nions),
         Nelec(rhs.Nelec),
         NumGroups(rhs.NumGroups),
         NumTargetGroups(rhs.NumTargetGroups),
         Ions(rhs.Ions)
   {
     initialize(tqp);
     for (int i = 0; i < NumGroups; i++)
       for (int j = 0; j < NumTargetGroups; j++)
         if (rhs.J1UniqueFunctors[i * NumTargetGroups + j])
         {
           auto fc = std::make_unique<FT>(*rhs.J1UniqueFunctors[i * NumTargetGroups + j].get());
           addFunc(i, std::move(fc), j);
         }
     myVars = rhs.myVars;
     OffSet = rhs.OffSet;
   }

Member Function Documentation

◆ acceptMove()

void acceptMove	(	ParticleSet &	P,
		int	iat,
		bool	safe_to_delay = `false`
	)

inlineoverridevirtual

Accpted move.

Update Vat[iat],Grad[iat] and Lap[iat]

Implements WaveFunctionComponent.

Definition at line 458 of file J1Spin.h.

References J1Spin< FT >::accumulateGL(), J1Spin< FT >::computeU3(), J1Spin< FT >::curAt, J1Spin< FT >::curGrad, J1Spin< FT >::curLap, J1Spin< FT >::d2U, J1Spin< FT >::dU, ParticleSet::getDistTableAB(), DistanceTableAB::getTempDispls(), DistanceTableAB::getTempDists(), J1Spin< FT >::Grad, J1Spin< FT >::Lap, WaveFunctionComponent::log_value_, J1Spin< FT >::myTableID, WaveFunctionComponent::ORB_PBYP_RATIO, WaveFunctionComponent::UpdateMode, and J1Spin< FT >::Vat.

   {
     if (UpdateMode == ORB_PBYP_RATIO)
     {
       computeU3(P, iat, P.getDistTableAB(myTableID).getTempDists());
       curLap = accumulateGL(dU.data(), d2U.data(), P.getDistTableAB(myTableID).getTempDispls(), curGrad);
     }
 
     log_value_ += Vat[iat] - curAt;
     Vat[iat]  = curAt;
     Grad[iat] = curGrad;
     Lap[iat]  = curLap;
   }

◆ accumulateGL()

valT accumulateGL	(	const valT *restrict	du,
		const valT *restrict	d2u,
		const DisplRow &	displ,
		posT &	grad
	)		const

inline

compute gradient and lap

Returns: lap

Definition at line 391 of file J1Spin.h.

References VectorSoaContainer< T, D, Alloc >::data(), J1Spin< FT >::Nions, OHMMS_DIM, and qmcplusplus::Units::time::s.

Referenced by J1Spin< FT >::acceptMove(), J1Spin< FT >::ratioGrad(), and J1Spin< FT >::recompute().

   {
     valT lap(0);
     constexpr valT lapfac = OHMMS_DIM - RealType(1);
     //#pragma omp simd reduction(+:lap)
     for (int jat = 0; jat < Nions; ++jat)
       lap += d2u[jat] + lapfac * du[jat];
     for (int idim = 0; idim < OHMMS_DIM; ++idim)
     {
       const valT* restrict dX = displ.data(idim);
       valT s                  = valT();
       //#pragma omp simd reduction(+:s)
       for (int jat = 0; jat < Nions; ++jat)
         s += du[jat] * dX[jat];
       grad[idim] = s;
     }
     return lap;
   }

◆ addFunc()

void addFunc	(	int	source_type,
		std::unique_ptr< FT >	afunc,
		int	target_type = `-1`
	)

inline

Definition at line 148 of file J1Spin.h.

References J1Spin< FT >::J1UniqueFunctors, and J1Spin< FT >::NumTargetGroups.

Referenced by J1Spin< FT >::J1Spin().

   {
     // if target type is not specified J1UniqueFunctors[i*NumTargetGroups + (0:NumTargetGroups)] is assigned
     // if target type is specified J1UniqueFunctors[i*NumTargetGroups + j] is assigned
     assert(target_type < NumTargetGroups);
     if (target_type == -1)
       throw std::runtime_error(
           "J1Spin::addFunc is not compatible with spin independent Jastrow factors (target_type == -1");
     else
       J1UniqueFunctors[source_type * NumTargetGroups + target_type] = std::move(afunc);
   }

◆ checkOutVariables()

void checkOutVariables ( const opt_variables_type & active )

inlineoverridevirtual

check out variational optimizable variables

Parameters

active a super set of optimizable variables

Reimplemented from WaveFunctionComponent.

Definition at line 522 of file J1Spin.h.

References VariableSet::clear(), VariableSet::getIndex(), VariableSet::Index, VariableSet::insertFrom(), J1Spin< FT >::J1UniqueFunctors, J1Spin< FT >::myVars, J1Spin< FT >::OffSet, VariableSet::print(), and VariableSet::size().

   {
     myVars.clear();
     for (auto& J1UniqueFunctor : J1UniqueFunctors)
     {
       if (J1UniqueFunctor)
       {
         J1UniqueFunctor->myVars.getIndex(active);
         myVars.insertFrom(J1UniqueFunctor->myVars);
       }
     }
     myVars.getIndex(active);
     const size_t NumVars = myVars.size();
     myVars.print(std::cout);
     if (NumVars)
     {
       OffSet.resize(J1UniqueFunctors.size());
       // Find first active variable for the starting offset
       int varoffset = -1;
       for (int i = 0; i < myVars.size(); i++)
       {
         varoffset = myVars.Index[i];
         if (varoffset != -1)
           break;
       }
 
       for (int i = 0; i < J1UniqueFunctors.size(); ++i)
       {
         if (J1UniqueFunctors[i] && J1UniqueFunctors[i]->myVars.Index.size())
         {
           OffSet[i].first  = J1UniqueFunctors[i]->myVars.Index.front() - varoffset;
           OffSet[i].second = J1UniqueFunctors[i]->myVars.Index.size() + OffSet[i].first;
         }
         else
         {
           OffSet[i].first = OffSet[i].second = -1;
         }
       }
     }
     for (auto& J1UniqueFunctor : J1UniqueFunctors)
       if (J1UniqueFunctor != nullptr)
         J1UniqueFunctor->checkOutVariables(active);
   }

◆ computeGL()

QTFull::RealType computeGL	(	ParticleSet::ParticleGradient &	G,
		ParticleSet::ParticleLaplacian &	L
	)		const

inline

compute G and L from internally stored data

Definition at line 370 of file J1Spin.h.

References qmcplusplus::simd::accumulate_n(), Vector< T, Alloc >::data(), J1Spin< FT >::Grad, J1Spin< FT >::Lap, J1Spin< FT >::Nelec, and J1Spin< FT >::Vat.

Referenced by J1Spin< FT >::evaluateGL(), J1Spin< FT >::evaluateLog(), and J1Spin< FT >::updateBuffer().

   {
     for (size_t iat = 0; iat < Nelec; ++iat)
     {
       G[iat] += Grad[iat];
       L[iat] -= Lap[iat];
     }
     return -simd::accumulate_n(Vat.data(), Nelec, QTFull::RealType());
   }

◆ computeU()

valT computeU	(	const ParticleSet &	P,
		int	iat,
		const DistRow &	dist
	)

inline

Definition at line 337 of file J1Spin.h.

References Vector< T, Alloc >::data(), J1Spin< FT >::DistCompressed, ParticleSet::first(), ParticleSet::getGroupID(), J1Spin< FT >::Ions, J1Spin< FT >::J1UniqueFunctors, ParticleSet::last(), J1Spin< FT >::NumGroups, and J1Spin< FT >::NumTargetGroups.

Referenced by J1Spin< FT >::evaluateRatios(), and J1Spin< FT >::ratio().

   {
     valT curVat(0);
     for (int jg = 0; jg < NumGroups; ++jg)
     {
       auto gid = jg * NumTargetGroups + P.getGroupID(iat);
       if (J1UniqueFunctors[gid])
         curVat +=
             J1UniqueFunctors[gid]->evaluateV(-1, Ions.first(jg), Ions.last(jg), dist.data(), DistCompressed.data());
     }
     return curVat;
   }

◆ computeU3()

void computeU3	(	const ParticleSet &	P,
		int	iat,
		const DistRow &	dist
	)

inline

compute U, dU and d2U

Parameters

P	quantum particleset
iat	the moving particle
dist	starting address of the distances of the ions wrt the iat-th particle

Definition at line 415 of file J1Spin.h.

References BLAS::czero, J1Spin< FT >::d2U, Vector< T, Alloc >::data(), J1Spin< FT >::DistCompressed, J1Spin< FT >::DistIndice, J1Spin< FT >::dU, OMPstd::fill_n(), ParticleSet::first(), ParticleSet::getGroupID(), J1Spin< FT >::Ions, J1Spin< FT >::J1UniqueFunctors, ParticleSet::last(), J1Spin< FT >::Nions, J1Spin< FT >::NumGroups, J1Spin< FT >::NumTargetGroups, and J1Spin< FT >::U.

Referenced by J1Spin< FT >::acceptMove(), J1Spin< FT >::ratioGrad(), and J1Spin< FT >::recompute().

   {
     constexpr valT czero(0);
     std::fill_n(U.data(), Nions, czero);
     std::fill_n(dU.data(), Nions, czero);
     std::fill_n(d2U.data(), Nions, czero);
 
     for (int jg = 0; jg < NumGroups; ++jg)
     {
       auto gid = NumTargetGroups * jg + P.getGroupID(iat);
       if (J1UniqueFunctors[gid])
         J1UniqueFunctors[gid]->evaluateVGL(-1, Ions.first(jg), Ions.last(jg), dist.data(), U.data(), dU.data(),
                                            d2U.data(), DistCompressed.data(), DistIndice.data());
     }
   }

◆ copyFromBuffer()

void copyFromBuffer	(	ParticleSet &	P,
		WFBufferType &	buf
	)

inlineoverridevirtual

For particle-by-particle move.

Copy data or attach memory from a walker buffer to the objects of this class. The log value, P.G and P.L contribution from the objects of this class are also added.

Parameters

P	particle set
buf	Anonymous storage

Implements WaveFunctionComponent.

Definition at line 500 of file J1Spin.h.

References Vector< T, Alloc >::attachReference(), J1Spin< FT >::Grad, J1Spin< FT >::Lap, PooledMemory< T_scalar, Alloc >::lendReference(), J1Spin< FT >::Nelec, and J1Spin< FT >::Vat.

   {
     Vat.attachReference(buf.lendReference<valT>(Nelec), Nelec);
     Grad.attachReference(buf.lendReference<posT>(Nelec), Nelec);
     Lap.attachReference(buf.lendReference<valT>(Nelec), Nelec);
   }

◆ evalGrad()

GradType evalGrad	(	ParticleSet &	P,
		int	iat
	)

inlineoverridevirtual

compute the gradient during particle-by-particle update

Parameters

P	quantum particleset
iat	particle index

Reimplemented from WaveFunctionComponent.

Definition at line 435 of file J1Spin.h.

References J1Spin< FT >::Grad.

435 { return GradType(Grad[iat]); }

QTBase::GradType GradType

Definition: Configuration.h:62

qmcplusplus::J1Spin::Grad

Vector< posT > Grad

Definition: J1Spin.h:76

◆ evalGradSource() [1/2]

GradType evalGradSource	(	ParticleSet &	P,
		ParticleSet &	source,
		int	iat
	)

inlineoverridevirtual

return the logarithmic gradient for the iat-th particle of the source particleset

Parameters

Pquantum	particle set
iat	particle index

Returns: the gradient of the iat-th particle

Reimplemented from WaveFunctionComponent.

Definition at line 568 of file J1Spin.h.

References J1Spin< FT >::d2U, J1Spin< FT >::d3U, J1Spin< FT >::dU, ParticleSet::getDistTableAB(), ParticleSet::getGroupID(), J1Spin< FT >::J1UniqueFunctors, J1Spin< FT >::myTableID, J1Spin< FT >::Nelec, J1Spin< FT >::NumTargetGroups, and J1Spin< FT >::U.

   {
     GradType g_return(0.0);
     const auto& d_ie(P.getDistTableAB(myTableID));
     for (int iat = 0; iat < Nelec; ++iat)
     {
       const auto& dist  = d_ie.getDistRow(iat);
       const auto& displ = d_ie.getDisplRow(iat);
       RealType r        = dist[isrc];
       RealType rinv     = 1.0 / r;
       PosType dr        = displ[isrc];
       auto gid          = source.getGroupID(isrc) * NumTargetGroups + P.getGroupID(iat);
       if (J1UniqueFunctors[gid] != nullptr)
       {
         U[isrc] = J1UniqueFunctors[gid]->evaluate(dist[isrc], dU[isrc], d2U[isrc], d3U[isrc]);
         g_return -= dU[isrc] * rinv * dr;
       }
     }
     return g_return;
   }

◆ evalGradSource() [2/2]

GradType evalGradSource	(	ParticleSet &	P,
		ParticleSet &	source,
		int	iat,
		TinyVector< ParticleSet::ParticleGradient, OHMMS_DIM > &	grad_grad,
		TinyVector< ParticleSet::ParticleLaplacian, OHMMS_DIM > &	lapl_grad
	)

inlineoverridevirtual

Adds the gradient w.r.t.

the iat-th particle of the source particleset (ions) of the logarithmic gradient and laplacian w.r.t. the target paritlceset (electrons).

Parameters

P	quantum particle set (electrons)
source	classical particle set (ions)
iat	particle index of source (ion)
the	ion gradient of the elctron gradient
the	ion gradient of the elctron laplacian.

Returns: the log gradient of psi w.r.t. the source particle iat

Reimplemented from WaveFunctionComponent.

Definition at line 589 of file J1Spin.h.

References J1Spin< FT >::d2U, J1Spin< FT >::d3U, J1Spin< FT >::dU, ParticleSet::getDistTableAB(), ParticleSet::getGroupID(), J1Spin< FT >::J1UniqueFunctors, J1Spin< FT >::myTableID, J1Spin< FT >::Nelec, J1Spin< FT >::NumTargetGroups, OHMMS_DIM, and J1Spin< FT >::U.

   {
     GradType g_return(0.0);
     const auto& d_ie(P.getDistTableAB(myTableID));
     for (int iat = 0; iat < Nelec; ++iat)
     {
       const auto& dist  = d_ie.getDistRow(iat);
       const auto& displ = d_ie.getDisplRow(iat);
       RealType r        = dist[isrc];
       RealType rinv     = 1.0 / r;
       PosType dr        = displ[isrc];
       auto gid          = source.getGroupID(isrc) * NumTargetGroups + P.getGroupID(iat);
       if (J1UniqueFunctors[gid] != nullptr)
         U[isrc] = J1UniqueFunctors[gid]->evaluate(dist[isrc], dU[isrc], d2U[isrc], d3U[isrc]);
       else
         throw std::runtime_error("J1OrbitalSoa::evaluateGradSource:  J1UniqueFunctors[gid]==nullptr");
 
       g_return -= dU[isrc] * rinv * dr;
 
       //The following terms depend only on the radial component r.  Thus,
       //we compute them and mix with position vectors to acquire the full
       //cartesian vector objects.
       valT grad_component = (d2U[isrc] - dU[isrc] * rinv);
       valT lapl_component = d3U[isrc] + 2 * rinv * grad_component;
 
       for (int idim = 0; idim < OHMMS_DIM; idim++)
       {
         grad_grad[idim][iat] += dr[idim] * dr * rinv * rinv * grad_component;
         grad_grad[idim][iat][idim] += rinv * dU[isrc];
 
         lapl_grad[idim][iat] -= lapl_component * rinv * dr[idim];
       }
     }
     return g_return;
   }

◆ evaluateDerivatives()

void evaluateDerivatives	(	ParticleSet &	P,
		const opt_variables_type &	active,
		Vector< ValueType > &	dlogpsi,
		Vector< ValueType > &	dhpsioverpsi
	)

inlineoverride

Definition at line 222 of file J1Spin.h.

References qmcplusplus::Dot(), J1Spin< FT >::evaluateDerivativesWF(), ParticleSet::G, J1Spin< FT >::gradLogPsi, J1Spin< FT >::lapLogPsi, J1Spin< FT >::myVars, VariableSet::recompute(), VariableSet::size(), qmcplusplus::Sum(), and VariableSet::where().

   {
     evaluateDerivativesWF(P, active, dlogpsi);
     bool recalculate(false);
     std::vector<bool> rcsingles(myVars.size(), false);
     for (int k = 0; k < myVars.size(); ++k)
     {
       int kk = myVars.where(k);
       if (kk < 0)
         continue;
       if (active.recompute(kk))
         recalculate = true;
       rcsingles[k] = true;
     }
     if (recalculate)
     {
       for (int k = 0; k < myVars.size(); ++k)
       {
         int kk = myVars.where(k);
         if (kk < 0)
           continue;
         if (rcsingles[k])
         {
           dhpsioverpsi[kk] = -RealType(0.5) * ValueType(Sum(lapLogPsi[k])) - ValueType(Dot(P.G, gradLogPsi[k]));
         }
       }
     }
   }

◆ evaluateDerivativesWF()

void evaluateDerivativesWF	(	ParticleSet &	P,
		const opt_variables_type &	active,
		Vector< ValueType > &	dlogpsi
	)

inlineoverride

Definition at line 254 of file J1Spin.h.

References BLAS::cone, J1Spin< FT >::dLogPsi, DistanceTableAB::getDisplRow(), DistanceTableAB::getDistRow(), ParticleSet::getDistTableAB(), ParticleSet::getGroupID(), ParticleSet::getTotalNum(), J1Spin< FT >::gradLogPsi, J1Spin< FT >::Ions, J1Spin< FT >::J1UniqueFunctors, J1Spin< FT >::lapLogPsi, J1Spin< FT >::myTableID, J1Spin< FT >::myVars, qmcplusplus::Units::time::ns, J1Spin< FT >::NumTargetGroups, J1Spin< FT >::OffSet, OHMMS_DIM, VariableSet::recompute(), J1Spin< FT >::resizeWFOptVectors(), qmcplusplus::Units::second, VariableSet::size(), and VariableSet::where().

Referenced by J1Spin< FT >::evaluateDerivatives().

   {
     resizeWFOptVectors();
 
     bool recalculate(false);
     std::vector<bool> rcsingles(myVars.size(), false);
     for (int k = 0; k < myVars.size(); ++k)
     {
       int kk = myVars.where(k);
       if (kk < 0)
         continue;
       if (active.recompute(kk))
         recalculate = true;
       rcsingles[k] = true;
     }
     if (recalculate)
     {
       const size_t NumVars = myVars.size();
       for (int p = 0; p < NumVars; ++p)
       {
         gradLogPsi[p] = 0.0;
         lapLogPsi[p]  = 0.0;
       }
       dLogPsi = 0.0;
 
       const auto& d_table = P.getDistTableAB(myTableID);
       std::vector<TinyVector<RealType, 3>> derivs(NumVars);
 
       constexpr RealType cone(1);
       constexpr RealType lapfac(OHMMS_DIM - cone);
       const size_t ns = d_table.sources();
       const size_t nt = P.getTotalNum();
 
       aligned_vector<int> iadj(nt);
       aligned_vector<RealType> dist(nt);
       std::vector<PosType> displ(nt);
 
       for (size_t i = 0; i < ns; ++i)
       {
         for (size_t j = 0; j < nt; ++j)
         {
           const auto functor_idx = Ions.getGroupID(i) * NumTargetGroups + P.getGroupID(j);
           const int first(OffSet[functor_idx].first);
           const int last(OffSet[functor_idx].second);
           bool recalcFunc(false);
           for (int rcs = first; rcs < last; rcs++)
             if (rcsingles[rcs] == true)
               recalcFunc = true;
           if (recalcFunc)
           {
             auto* func = J1UniqueFunctors[functor_idx].get();
             if (func == nullptr)
               continue;
             std::fill(derivs.begin(), derivs.end(), 0);
             auto dist = P.getDistTableAB(myTableID).getDistRow(j)[i];
             if (!func->evaluateDerivatives(dist, derivs))
               continue;
             RealType rinv(cone / dist);
             const PosType& dr = P.getDistTableAB(myTableID).getDisplRow(j)[i];
             for (int p = first, ip = 0; p < last; ++p, ++ip)
             {
               dLogPsi[p] -= derivs[ip][0];
               RealType dudr(rinv * derivs[ip][1]);
               gradLogPsi[p][j] += dudr * dr;
               lapLogPsi[p][j] -= derivs[ip][2] + lapfac * dudr;
             }
           }
         }
       }
       for (int k = 0; k < myVars.size(); ++k)
       {
         int kk = myVars.where(k);
         if (kk < 0)
           continue;
         if (rcsingles[k])
         {
           dlogpsi[kk] = ValueType(dLogPsi[k]);
         }
       }
     }
   }

◆ evaluateGL()

LogValue evaluateGL	(	const ParticleSet &	P,
		ParticleSet::ParticleGradient &	G,
		ParticleSet::ParticleLaplacian &	L,
		bool	fromscratch = `false`
	)

inlineoverridevirtual

compute gradients and laplacian of the TWF with respect to each particle.

Parameters

P	particle set
G	Gradients, $\nabla\ln\Psi$
L	Laplacians, $\nabla^2\ln\Psi$
fromscratch	if true and this WFC is sensitive to numeical error accumulation, all the internal data are recomputed from scratch.

Returns: log(psi)

Reimplemented from WaveFunctionComponent.

Definition at line 380 of file J1Spin.h.

References J1Spin< FT >::computeGL(), and WaveFunctionComponent::log_value_.

   {
     return log_value_ = computeGL(G, L);
   }

◆ evaluateHessian()

void evaluateHessian	(	ParticleSet &	P,
		HessVector &	grad_grad_psi
	)

inlineoverridevirtual

Reimplemented from WaveFunctionComponent.

Definition at line 179 of file J1Spin.h.

References Tensor< T, D >::diagonal(), ParticleSet::getDistTableAB(), ParticleSet::getGroupID(), J1Spin< FT >::Ions, J1Spin< FT >::J1UniqueFunctors, J1Spin< FT >::myTableID, J1Spin< FT >::Nelec, J1Spin< FT >::Nions, J1Spin< FT >::NumTargetGroups, and qmcplusplus::outerProduct().

   {
     const auto& d_ie(P.getDistTableAB(myTableID));
     valT dudr, d2udr2;
 
     Tensor<valT, DIM> ident;
     grad_grad_psi = 0.0;
     ident.diagonal(1.0);
 
     for (int iel = 0; iel < Nelec; ++iel)
     {
       const auto& dist  = d_ie.getDistRow(iel);
       const auto& displ = d_ie.getDisplRow(iel);
       for (int iat = 0; iat < Nions; iat++)
       {
         auto gid   = Ions.getGroupID(iat) * NumTargetGroups + P.getGroupID(iel);
         auto* func = J1UniqueFunctors[gid].get();
         if (func != nullptr)
         {
           RealType r    = dist[iat];
           RealType rinv = 1.0 / r;
           PosType dr    = displ[iat];
           func->evaluate(r, dudr, d2udr2);
           grad_grad_psi[iel] -= rinv * rinv * outerProduct(dr, dr) * (d2udr2 - dudr * rinv) + ident * dudr * rinv;
         }
       }
     }
   }

◆ evaluateLog()

LogValue evaluateLog	(	const ParticleSet &	P,
		ParticleSet::ParticleGradient &	G,
		ParticleSet::ParticleLaplacian &	L
	)

inlineoverridevirtual

evaluate the value of the WaveFunctionComponent from scratch

Parameters

[in]	P	active ParticleSet
[out]	G	Gradients, $\nabla\ln\Psi$
[out]	L	Laplacians, $\nabla^2\ln\Psi$

Returns: the log value

Mainly for walker-by-walker move. The initial stage of particle-by-particle move also uses this. causes complete state update in WFC's

Implements WaveFunctionComponent.

Definition at line 171 of file J1Spin.h.

References J1Spin< FT >::computeGL(), WaveFunctionComponent::log_value_, and J1Spin< FT >::recompute().

   {
     recompute(P);
     return log_value_ = computeGL(G, L);
   }

◆ evaluateRatios()

void evaluateRatios	(	const VirtualParticleSet &	VP,
		std::vector< ValueType > &	ratios
	)

inlineoverride

Definition at line 215 of file J1Spin.h.

References J1Spin< FT >::computeU(), qmcplusplus::exp(), DistanceTableAB::getDistRow(), ParticleSet::getDistTableAB(), VirtualParticleSet::getRefPS(), J1Spin< FT >::myTableID, VirtualParticleSet::refPtcl, and J1Spin< FT >::Vat.

   {
     for (int k = 0; k < ratios.size(); ++k)
       ratios[k] =
           std::exp(Vat[VP.refPtcl] - computeU(VP.getRefPS(), VP.refPtcl, VP.getDistTableAB(myTableID).getDistRow(k)));
   }

◆ evaluateRatiosAlltoOne()

void evaluateRatiosAlltoOne	(	ParticleSet &	P,
		std::vector< ValueType > &	ratios
	)

inlineoverride

Definition at line 350 of file J1Spin.h.

References J1Spin< FT >::curAt, J1Spin< FT >::DistCompressed, qmcplusplus::exp(), ParticleSet::first(), ParticleSet::getDistTableAB(), DistanceTableAB::getTempDists(), J1Spin< FT >::Ions, J1Spin< FT >::J1UniqueFunctors, ParticleSet::last(), J1Spin< FT >::myTableID, J1Spin< FT >::Nelec, J1Spin< FT >::NumGroups, J1Spin< FT >::NumTargetGroups, and J1Spin< FT >::Vat.

   {
     const auto& dist = P.getDistTableAB(myTableID).getTempDists();
     curAt            = valT(0);
     for (int ig = 0; ig < NumGroups; ++ig)
     {
       for (int jg = 0; jg < NumTargetGroups; ++jg)
       {
         auto gid = ig * NumTargetGroups + jg;
         if (J1UniqueFunctors[gid] != nullptr)
           curAt +=
               J1UniqueFunctors[gid]->evaluateV(-1, Ions.first(ig), Ions.last(ig), dist.data(), DistCompressed.data());
       }
     }
 
     for (int i = 0; i < Nelec; ++i)
       ratios[i] = std::exp(Vat[i] - curAt);
   }

◆ extractOptimizableObjectRefs()

void extractOptimizableObjectRefs ( UniqueOptObjRefs & opt_obj_refs )

inlineoverridevirtual

extract underlying OptimizableObject references

Parameters

opt_obj_refs aggregated list of optimizable object references

Reimplemented from WaveFunctionComponent.

Definition at line 516 of file J1Spin.h.

References J1Spin< FT >::J1UniqueFunctors, and UniqueOptObjRefs::push_back().

   {
     for (auto& functor : J1UniqueFunctors)
       opt_obj_refs.push_back(*functor);
   }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements WaveFunctionComponent.

Definition at line 130 of file J1Spin.h.

130 { return "J1Spin"; }

◆ initialize()

void initialize ( ParticleSet & els )

inline

Definition at line 133 of file J1Spin.h.

References J1Spin< FT >::d2U, J1Spin< FT >::d3U, J1Spin< FT >::DistCompressed, J1Spin< FT >::DistIndice, J1Spin< FT >::dU, J1Spin< FT >::Grad, J1Spin< FT >::J1UniqueFunctors, J1Spin< FT >::Lap, J1Spin< FT >::Nelec, J1Spin< FT >::Nions, J1Spin< FT >::NumGroups, J1Spin< FT >::NumTargetGroups, Vector< T, Alloc >::resize(), J1Spin< FT >::U, and J1Spin< FT >::Vat.

Referenced by J1Spin< FT >::J1Spin().

   {
     J1UniqueFunctors.resize(NumGroups * NumTargetGroups);
     Vat.resize(Nelec);
     Grad.resize(Nelec);
     Lap.resize(Nelec);
 
     U.resize(Nions);
     dU.resize(Nions);
     d2U.resize(Nions);
     d3U.resize(Nions);
     DistCompressed.resize(Nions);
     DistIndice.resize(Nions);
   }

◆ isOptimizable()

bool isOptimizable ( ) const

inlineoverridevirtual

WaveFunctionComponent virtual functions that are not essential for the development

Reimplemented from WaveFunctionComponent.

Definition at line 514 of file J1Spin.h.

514 { return true; }

◆ makeClone()

std::unique_ptr<WaveFunctionComponent> makeClone ( ParticleSet & tqp ) const

inlineoverridevirtual

make clone

Parameters

tqp	target Quantum ParticleSet
deepcopy	if true, make a decopy

If not true, return a proxy class

Reimplemented from WaveFunctionComponent.

Definition at line 507 of file J1Spin.h.

   {
     auto cloned_J1Spin = std::make_unique<J1Spin<FT>>(*this, tqp);
     return cloned_J1Spin;
   }

◆ ratio()

PsiValue ratio	(	ParticleSet &	P,
		int	iat
	)

inlineoverridevirtual

evaluate the ratio of the new to old WaveFunctionComponent value

Parameters

P	the active ParticleSet
iat	the index of a particle

Returns: $\psi( \{ {\bf R}^{'} \} )/ \psi( \{ {\bf R}\})$

Specialized for particle-by-particle move

Implements WaveFunctionComponent.

Definition at line 208 of file J1Spin.h.

References J1Spin< FT >::computeU(), J1Spin< FT >::curAt, qmcplusplus::exp(), ParticleSet::getDistTableAB(), DistanceTableAB::getTempDists(), J1Spin< FT >::myTableID, WaveFunctionComponent::ORB_PBYP_RATIO, WaveFunctionComponent::UpdateMode, and J1Spin< FT >::Vat.

   {
     UpdateMode = ORB_PBYP_RATIO;
     curAt      = computeU(P, iat, P.getDistTableAB(myTableID).getTempDists());
     return std::exp(static_cast<PsiValue>(Vat[iat] - curAt));
   }

◆ ratioGrad()

PsiValue ratioGrad	(	ParticleSet &	P,
		int	iat,
		GradType &	grad_iat
	)

inlineoverridevirtual

compute the gradient during particle-by-particle update

Parameters

P	quantum particleset
iat	particle index

Using getTempDists(). curAt, curGrad and curLap are computed.

Reimplemented from WaveFunctionComponent.

Definition at line 443 of file J1Spin.h.

References qmcplusplus::simd::accumulate_n(), J1Spin< FT >::accumulateGL(), J1Spin< FT >::computeU3(), J1Spin< FT >::curAt, J1Spin< FT >::curGrad, J1Spin< FT >::curLap, J1Spin< FT >::d2U, J1Spin< FT >::dU, qmcplusplus::exp(), ParticleSet::getDistTableAB(), DistanceTableAB::getTempDispls(), DistanceTableAB::getTempDists(), J1Spin< FT >::myTableID, J1Spin< FT >::Nions, WaveFunctionComponent::ORB_PBYP_PARTIAL, J1Spin< FT >::U, WaveFunctionComponent::UpdateMode, and J1Spin< FT >::Vat.

   {
     UpdateMode = ORB_PBYP_PARTIAL;
 
     computeU3(P, iat, P.getDistTableAB(myTableID).getTempDists());
     curLap = accumulateGL(dU.data(), d2U.data(), P.getDistTableAB(myTableID).getTempDispls(), curGrad);
     curAt  = simd::accumulate_n(U.data(), Nions, valT());
     grad_iat += curGrad;
     return std::exp(static_cast<PsiValue>(Vat[iat] - curAt));
   }

◆ recompute()

void recompute ( const ParticleSet & P )

inlineoverridevirtual

recompute the value of the WaveFunctionComponents which require critical accuracy.

needed for Slater Determinants but not needed for most types of WaveFunctionComponents

Reimplemented from WaveFunctionComponent.

Definition at line 160 of file J1Spin.h.

References qmcplusplus::simd::accumulate_n(), J1Spin< FT >::accumulateGL(), J1Spin< FT >::computeU3(), J1Spin< FT >::d2U, J1Spin< FT >::dU, ParticleSet::getDistTableAB(), J1Spin< FT >::Grad, J1Spin< FT >::Lap, J1Spin< FT >::myTableID, J1Spin< FT >::Nelec, J1Spin< FT >::Nions, J1Spin< FT >::U, and J1Spin< FT >::Vat.

Referenced by J1Spin< FT >::evaluateLog().

   {
     const auto& d_ie(P.getDistTableAB(myTableID));
     for (int iat = 0; iat < Nelec; ++iat)
     {
       computeU3(P, iat, d_ie.getDistRow(iat));
       Vat[iat] = simd::accumulate_n(U.data(), Nions, valT());
       Lap[iat] = accumulateGL(dU.data(), d2U.data(), d_ie.getDisplRow(iat), Grad[iat]);
     }
   }

◆ registerData()

void registerData	(	ParticleSet &	P,
		WFBufferType &	buf
	)

inlineoverridevirtual

For particle-by-particle move.

Requests space in the buffer based on the data type sizes of the objects in this class.

Parameters

P	particle set
buf	Anonymous storage

Implements WaveFunctionComponent.

Definition at line 473 of file J1Spin.h.

References PooledMemory< T_scalar, Alloc >::add(), Vector< T, Alloc >::begin(), WaveFunctionComponent::Bytes_in_WFBuffer, PooledMemory< T_scalar, Alloc >::current(), Vector< T, Alloc >::end(), PooledMemory< T_scalar, Alloc >::forward(), Vector< T, Alloc >::free(), J1Spin< FT >::Grad, J1Spin< FT >::Lap, and J1Spin< FT >::Vat.

   {
     if (Bytes_in_WFBuffer == 0)
     {
       Bytes_in_WFBuffer = buf.current();
       buf.add(Vat.begin(), Vat.end());
       buf.add(Grad.begin(), Grad.end());
       buf.add(Lap.begin(), Lap.end());
       Bytes_in_WFBuffer = buf.current() - Bytes_in_WFBuffer;
       // free local space
       Vat.free();
       Grad.free();
       Lap.free();
     }
     else
     {
       buf.forward(Bytes_in_WFBuffer);
     }
   }

◆ resizeWFOptVectors()

void resizeWFOptVectors ( )

inline

Definition at line 86 of file J1Spin.h.

References J1Spin< FT >::dLogPsi, J1Spin< FT >::gradLogPsi, J1Spin< FT >::lapLogPsi, J1Spin< FT >::myVars, J1Spin< FT >::Nelec, Vector< T, Alloc >::resize(), and VariableSet::size().

Referenced by J1Spin< FT >::evaluateDerivativesWF().

   {
     dLogPsi.resize(myVars.size());
     gradLogPsi.resize(myVars.size(), GradDerivVec(Nelec));
     lapLogPsi.resize(myVars.size(), ValueDerivVec(Nelec));
   }

◆ restore()

void restore ( int iat )

inlineoverridevirtual

Rejected move.

Nothing to do

Implements WaveFunctionComponent.

Definition at line 455 of file J1Spin.h.

455 {}

◆ updateBuffer()

LogValue updateBuffer	(	ParticleSet &	P,
		WFBufferType &	buf,
		bool	fromscratch = `false`
	)

inlineoverridevirtual

For particle-by-particle move.

Put the objects of this class in the walker buffer or forward the memory cursor.

Parameters

P	particle set
buf	Anonymous storage
fromscratch	request recomputing the precision critical pieces of wavefunction from scratch

Returns: log value of the wavefunction.

Implements WaveFunctionComponent.

Definition at line 493 of file J1Spin.h.

References WaveFunctionComponent::Bytes_in_WFBuffer, J1Spin< FT >::computeGL(), PooledMemory< T_scalar, Alloc >::forward(), ParticleSet::G, ParticleSet::L, and WaveFunctionComponent::log_value_.

   {
     log_value_ = computeGL(P.G, P.L);
     buf.forward(Bytes_in_WFBuffer);
     return log_value_;
   }

Member Data Documentation

◆ curAt

valT curAt

Definition at line 67 of file J1Spin.h.

Referenced by J1Spin< FT >::acceptMove(), J1Spin< FT >::evaluateRatiosAlltoOne(), J1Spin< FT >::ratio(), and J1Spin< FT >::ratioGrad().

◆ curGrad

posT curGrad

Definition at line 69 of file J1Spin.h.

Referenced by J1Spin< FT >::acceptMove(), and J1Spin< FT >::ratioGrad().

◆ curLap

valT curLap

Definition at line 68 of file J1Spin.h.

Referenced by J1Spin< FT >::acceptMove(), and J1Spin< FT >::ratioGrad().

◆ d2U

aligned_vector<valT> d2U

Definition at line 73 of file J1Spin.h.

Referenced by J1Spin< FT >::acceptMove(), J1Spin< FT >::computeU3(), J1Spin< FT >::evalGradSource(), J1Spin< FT >::initialize(), J1Spin< FT >::ratioGrad(), and J1Spin< FT >::recompute().

◆ d3U

aligned_vector<valT> d3U

Definition at line 73 of file J1Spin.h.

Referenced by J1Spin< FT >::evalGradSource(), and J1Spin< FT >::initialize().

◆ DistCompressed

aligned_vector<valT> DistCompressed

Definition at line 74 of file J1Spin.h.

Referenced by J1Spin< FT >::computeU(), J1Spin< FT >::computeU3(), J1Spin< FT >::evaluateRatiosAlltoOne(), and J1Spin< FT >::initialize().

◆ DistIndice

aligned_vector<int> DistIndice

Definition at line 75 of file J1Spin.h.

Referenced by J1Spin< FT >::computeU3(), and J1Spin< FT >::initialize().

◆ dLogPsi

Vector<RealType> dLogPsi

Definition at line 82 of file J1Spin.h.

Referenced by J1Spin< FT >::evaluateDerivativesWF(), and J1Spin< FT >::resizeWFOptVectors().

◆ dU

aligned_vector<valT> dU

Definition at line 73 of file J1Spin.h.

Referenced by J1Spin< FT >::acceptMove(), J1Spin< FT >::computeU3(), J1Spin< FT >::evalGradSource(), J1Spin< FT >::initialize(), J1Spin< FT >::ratioGrad(), and J1Spin< FT >::recompute().

◆ Grad

Vector<posT> Grad

Definition at line 76 of file J1Spin.h.

Referenced by J1Spin< FT >::acceptMove(), J1Spin< FT >::computeGL(), J1Spin< FT >::copyFromBuffer(), J1Spin< FT >::evalGrad(), J1Spin< FT >::initialize(), J1Spin< FT >::recompute(), and J1Spin< FT >::registerData().

◆ gradLogPsi

std::vector<GradDerivVec> gradLogPsi

Definition at line 83 of file J1Spin.h.

Referenced by J1Spin< FT >::evaluateDerivatives(), J1Spin< FT >::evaluateDerivativesWF(), and J1Spin< FT >::resizeWFOptVectors().

◆ Ions

const ParticleSet& Ions

reference to the sources (ions)

Definition at line 62 of file J1Spin.h.

Referenced by J1Spin< FT >::computeU(), J1Spin< FT >::computeU3(), J1Spin< FT >::evaluateDerivativesWF(), J1Spin< FT >::evaluateHessian(), and J1Spin< FT >::evaluateRatiosAlltoOne().

◆ J1UniqueFunctors

std::vector<std::unique_ptr<FT> > J1UniqueFunctors

container for the unique Jastrow functors (size NumGroups x NumTargetGroups)

Definition at line 79 of file J1Spin.h.

Referenced by J1Spin< FT >::addFunc(), J1Spin< FT >::checkOutVariables(), J1Spin< FT >::computeU(), J1Spin< FT >::computeU3(), J1Spin< FT >::evalGradSource(), J1Spin< FT >::evaluateDerivativesWF(), J1Spin< FT >::evaluateHessian(), J1Spin< FT >::evaluateRatiosAlltoOne(), J1Spin< FT >::extractOptimizableObjectRefs(), J1Spin< FT >::initialize(), and J1Spin< FT >::J1Spin().

◆ Lap

Vector<valT> Lap

Definition at line 77 of file J1Spin.h.

Referenced by J1Spin< FT >::acceptMove(), J1Spin< FT >::computeGL(), J1Spin< FT >::copyFromBuffer(), J1Spin< FT >::initialize(), J1Spin< FT >::recompute(), and J1Spin< FT >::registerData().

◆ lapLogPsi

std::vector<ValueDerivVec> lapLogPsi

Definition at line 84 of file J1Spin.h.

Referenced by J1Spin< FT >::evaluateDerivatives(), J1Spin< FT >::evaluateDerivativesWF(), and J1Spin< FT >::resizeWFOptVectors().

◆ myTableID

const int myTableID

table index

Definition at line 50 of file J1Spin.h.

Referenced by J1Spin< FT >::acceptMove(), J1Spin< FT >::evalGradSource(), J1Spin< FT >::evaluateDerivativesWF(), J1Spin< FT >::evaluateHessian(), J1Spin< FT >::evaluateRatios(), J1Spin< FT >::evaluateRatiosAlltoOne(), J1Spin< FT >::ratio(), J1Spin< FT >::ratioGrad(), and J1Spin< FT >::recompute().

◆ myVars

opt_variables_type myVars

variables handled by this orbital

Definition at line 65 of file J1Spin.h.

Referenced by J1Spin< FT >::checkOutVariables(), J1Spin< FT >::evaluateDerivatives(), J1Spin< FT >::evaluateDerivativesWF(), J1Spin< FT >::J1Spin(), and J1Spin< FT >::resizeWFOptVectors().

◆ Nelec

const int Nelec

number of electrons

Definition at line 54 of file J1Spin.h.

Referenced by J1Spin< FT >::computeGL(), J1Spin< FT >::copyFromBuffer(), J1Spin< FT >::evalGradSource(), J1Spin< FT >::evaluateHessian(), J1Spin< FT >::evaluateRatiosAlltoOne(), J1Spin< FT >::initialize(), J1Spin< FT >::recompute(), and J1Spin< FT >::resizeWFOptVectors().

◆ Nions

const int Nions

number of ions

Definition at line 52 of file J1Spin.h.

Referenced by J1Spin< FT >::accumulateGL(), J1Spin< FT >::computeU3(), J1Spin< FT >::evaluateHessian(), J1Spin< FT >::initialize(), J1Spin< FT >::ratioGrad(), and J1Spin< FT >::recompute().

◆ NumGroups

const int NumGroups

Definition at line 58 of file J1Spin.h.

Referenced by J1Spin< FT >::computeU(), J1Spin< FT >::computeU3(), J1Spin< FT >::evaluateRatiosAlltoOne(), J1Spin< FT >::initialize(), and J1Spin< FT >::J1Spin().

◆ NumTargetGroups

const int NumTargetGroups

Definition at line 60 of file J1Spin.h.

Referenced by J1Spin< FT >::addFunc(), J1Spin< FT >::computeU(), J1Spin< FT >::computeU3(), J1Spin< FT >::evalGradSource(), J1Spin< FT >::evaluateDerivativesWF(), J1Spin< FT >::evaluateHessian(), J1Spin< FT >::evaluateRatiosAlltoOne(), J1Spin< FT >::initialize(), and J1Spin< FT >::J1Spin().

◆ OffSet

std::vector<std::pair<int, int> > OffSet

Definition at line 81 of file J1Spin.h.

Referenced by J1Spin< FT >::checkOutVariables(), J1Spin< FT >::evaluateDerivativesWF(), and J1Spin< FT >::J1Spin().

◆ U

aligned_vector<valT> U

Definition at line 73 of file J1Spin.h.

Referenced by J1Spin< FT >::computeU3(), J1Spin< FT >::evalGradSource(), J1Spin< FT >::initialize(), J1Spin< FT >::ratioGrad(), and J1Spin< FT >::recompute().

◆ Vat

Vector<valT> Vat

$Vat[i] = sum_(j) u_{i,j}$

Definition at line 72 of file J1Spin.h.

Referenced by J1Spin< FT >::acceptMove(), J1Spin< FT >::computeGL(), J1Spin< FT >::copyFromBuffer(), J1Spin< FT >::evaluateRatios(), J1Spin< FT >::evaluateRatiosAlltoOne(), J1Spin< FT >::initialize(), J1Spin< FT >::ratio(), J1Spin< FT >::ratioGrad(), J1Spin< FT >::recompute(), and J1Spin< FT >::registerData().

◆ qmcplusplus::JeeIOrbitalSoA

class qmcplusplus::JeeIOrbitalSoA

template<class FT>
class qmcplusplus::JeeIOrbitalSoA< FT >

Specialization for three-body Jastrow function using multiple functors.

Each pair-type can have distinct function $u(r_{ij})$ . For electrons, distinct pair correlation functions are used for spins up-up/down-down and up-down/down-up.

Definition at line 36 of file JeeIOrbitalSoA.h.

Inheritance diagram for JeeIOrbitalSoA< FT >:

Collaboration diagram for JeeIOrbitalSoA< FT >:

Public Types
using	FuncType = FT
	alias FuncType More...

Public Types inherited from WaveFunctionComponent
enum	{ ORB_PBYP_RATIO, ORB_PBYP_ALL, ORB_PBYP_PARTIAL, ORB_WALKER, ORB_ALLWALKER }
	enum for a update mode More...

using	Walker_t = ParticleSet::Walker_t

using	WFBufferType = Walker_t::WFBuffer_t

using	BufferType = Walker_t::Buffer_t

using	RealMatrix_t = OrbitalSetTraits< RealType >::ValueMatrix

using	ValueVector = OrbitalSetTraits< ValueType >::ValueVector

using	ValueMatrix = OrbitalSetTraits< ValueType >::ValueMatrix

using	GradMatrix = OrbitalSetTraits< ValueType >::GradMatrix

using	HessType = OrbitalSetTraits< ValueType >::HessType

using	HessVector = OrbitalSetTraits< ValueType >::HessVector

using	LogValue = std::complex< QTFull::RealType >

using	PsiValue = QTFull::ValueType

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
	JeeIOrbitalSoA (const std::string &obj_name, const ParticleSet &ions, ParticleSet &elecs)

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

std::unique_ptr< WaveFunctionComponent >	makeClone (ParticleSet &elecs) const override
	make clone More...

void	init (ParticleSet &p)

void	addFunc (int iSpecies, int eSpecies1, int eSpecies2, std::unique_ptr< FT > j)

void	check_complete ()
	check that correlation information is complete More...

bool	isOptimizable () const override
	if true, this contains optimizable components More...

void	extractOptimizableObjectRefs (UniqueOptObjRefs &opt_obj_refs) override
	extract underlying OptimizableObject references More...

void	checkOutVariables (const opt_variables_type &active) override
	check out optimizable variables More...

void	build_compact_list (const ParticleSet &P)

LogValue	evaluateLog (const ParticleSet &P, ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L) override
	evaluate the value of the WaveFunctionComponent from scratch More...

PsiValue	ratio (ParticleSet &P, int iat) override
	evaluate the ratio of the new to old WaveFunctionComponent value More...

void	evaluateRatios (const VirtualParticleSet &VP, std::vector< ValueType > &ratios) override

void	evaluateRatiosAlltoOne (ParticleSet &P, std::vector< ValueType > &ratios) override

GradType	evalGrad (ParticleSet &P, int iat) override
	return the current gradient for the iat-th particle More...

PsiValue	ratioGrad (ParticleSet &P, int iat, GradType &grad_iat) override
	evaluate the ratio of the new to old WaveFunctionComponent value and the new gradient More...

void	restore (int iat) override
	If a move for iat-th particle is rejected, restore to the content. More...

void	acceptMove (ParticleSet &P, int iat, bool safe_to_delay=false) override
	a move for iat-th particle is accepted. More...

void	recompute (const ParticleSet &P) override
	recompute the value of the WaveFunctionComponents which require critical accuracy. More...

valT	computeU (const ParticleSet &P, int jel, int jg, const DistRow &distjI, const DistRow &distjk, std::vector< int > &ions_nearby)

void	computeU3_engine (const ParticleSet &P, const FT &feeI, int kel_counter, valT &Uj, posT &dUj, valT &d2Uj, Vector< valT > &Uk, gContainer_type &dUk, Vector< valT > &d2Uk)

void	computeU3 (const ParticleSet &P, int jel, const DistRow &distjI, const DisplRow &displjI, const DistRow &distjk, const DisplRow &displjk, valT &Uj, posT &dUj, valT &d2Uj, Vector< valT > &Uk, gContainer_type &dUk, Vector< valT > &d2Uk, std::vector< int > &ions_nearby, bool triangle=false)

void	registerData (ParticleSet &P, WFBufferType &buf) override
	For particle-by-particle move. More...

LogValue	updateBuffer (ParticleSet &P, WFBufferType &buf, bool fromscratch=false) override
	For particle-by-particle move. More...

void	copyFromBuffer (ParticleSet &P, WFBufferType &buf) override
	For particle-by-particle move. More...

LogValue	evaluateGL (const ParticleSet &P, ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L, bool fromscratch=false) override
	compute gradients and laplacian of the TWF with respect to each particle. More...

void	evaluateDerivatives (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi) override

void	evaluateDerivativesWF (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi) override

void	evaluateDerivRatios (const VirtualParticleSet &VP, const opt_variables_type &optvars, std::vector< ValueType > &ratios, Matrix< ValueType > &dratios) override

GradType	evalGradSource (ParticleSet &P, ParticleSet &source, int isrc) override
	return the logarithmic gradient for the iat-th particle of the source particleset More...

GradType	evalGradSource (ParticleSet &P, ParticleSet &source, int isrc, TinyVector< ParticleSet::ParticleGradient, OHMMS_DIM > &grad_grad, TinyVector< ParticleSet::ParticleLaplacian, OHMMS_DIM > &lapl_grad) override
	Adds the gradient w.r.t. More...

Public Member Functions inherited from WaveFunctionComponent
const LogValue &	get_log_value () const

	WaveFunctionComponent (const std::string &obj_name="")
	default constructor More...

virtual	~WaveFunctionComponent ()
	default destructor More...

virtual void	checkSanity () const
	Validate the internal consistency of the object. More...

const std::string &	getName () const
	return object name More...

PsiValue	getValue () const
	assembles the full value More...

virtual bool	isFermionic () const
	true, if this component is fermionic More...

virtual bool	isMultiDet () const
	true, if this component is multi-determinant More...

virtual void	registerTWFFastDerivWrapper (const ParticleSet &P, TWFFastDerivWrapper &twf) const
	Register the component with the TWFFastDerivWrapper wrapper. More...

virtual void	mw_evaluateLog (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const RefVector< ParticleSet::ParticleGradient > &G_list, const RefVector< ParticleSet::ParticleLaplacian > &L_list) const
	evaluate from scratch the same type WaveFunctionComponent of multiple walkers More...

virtual void	mw_recompute (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< bool > &recompute) const

virtual void	evaluateHessian (ParticleSet &P, HessVector &grad_grad_psi_all)

virtual void	prepareGroup (ParticleSet &P, int ig)
	Prepare internal data for updating WFC correspond to a particle group It should be called before moving particles of a given group. More...

virtual void	mw_prepareGroup (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int ig) const

virtual GradType	evalGradWithSpin (ParticleSet &P, int iat, ComplexType &spingrad)
	return the current spin gradient for the iat-th particle Default implementation assumes that WaveFunctionComponent does not explicitly depend on Spin. More...

template<CoordsType CT>
void	mw_evalGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const int iat, TWFGrads< CT > &grads_now) const
	compute the current gradients for the iat-th particle of multiple walkers More...

virtual void	mw_evalGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< GradType > &grad_now) const
	compute the current gradients for the iat-th particle of multiple walkers More...

virtual PsiValue	ratioGradWithSpin (ParticleSet &P, int iat, GradType &grad_iat, ComplexType &spingrad_iat)
	evaluate the ratio of the new to old WaveFunctionComponent value and the new spin gradient Default implementation assumes that WaveFunctionComponent does not explicitly depend on Spin. More...

template<CoordsType CT>
void	mw_ratioGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, TWFGrads< CT > &grad_new) const

virtual void	mw_ratioGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, std::vector< GradType > &grad_new) const
	compute the ratio of the new to old WaveFunctionComponent value and the new gradient of multiple walkers More...

virtual void	mw_accept_rejectMove (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, const std::vector< bool > &isAccepted, bool safe_to_delay=false) const
	moves of the iat-th particle on some walkers in a batch is accepted. More...

virtual void	completeUpdates ()
	complete all the delayed or asynchronous operations before leaving the p-by-p move region. More...

virtual void	mw_completeUpdates (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list) const
	complete all the delayed or asynchronous operations for all the walkers in a batch before leaving the p-by-p move region. More...

virtual void	mw_calcRatio (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios) const
	compute the ratio of the new to old WaveFunctionComponent value of multiple walkers More...

virtual void	mw_evaluateGL (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const RefVector< ParticleSet::ParticleGradient > &G_list, const RefVector< ParticleSet::ParticleLaplacian > &L_list, bool fromscratch) const
	evaluate gradients and laplacian of the same type WaveFunctionComponent of multiple walkers 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< WaveFunctionComponent > &wfc_list) const
	acquire a shared resource from a collection More...

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

virtual RealType	KECorrection ()
	Return the Chiesa kinetic energy correction. More...

virtual void	evaluateDerivatives (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi)=0
	Compute the derivatives of both the log of the wavefunction and kinetic energy with respect to optimizable parameters. More...

virtual void	evaluateDerivativesWF (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi)
	Compute the derivatives of the log of the wavefunction with respect to optimizable parameters. More...

virtual void	evaluateGradDerivatives (const ParticleSet::ParticleGradient &G_in, std::vector< ValueType > &dgradlogpsi)
	Calculates the derivatives of $\nabla \textnormal{log} \psi_f$ with respect to the optimizable parameters, and the dot product of this is then performed with the passed-in G_in gradient vector. More...

virtual void	finalizeOptimization ()

virtual void	evaluateRatiosAlltoOne (ParticleSet &P, std::vector< ValueType > &ratios)
	evaluate the ratios of one virtual move with respect to all the particles More...

virtual void	evaluateRatios (const VirtualParticleSet &VP, std::vector< ValueType > &ratios)
	evaluate ratios to evaluate the non-local PP More...

virtual void	evaluateSpinorRatios (const VirtualParticleSet &VP, const std::pair< ValueVector, ValueVector > &spinor_multiplier, std::vector< ValueType > &ratios)
	Used by SOECPComponent for faster SOC evaluation. More...

virtual void	mw_evaluateRatios (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< const VirtualParticleSet > &vp_list, std::vector< std::vector< ValueType >> &ratios) const
	evaluate ratios to evaluate the non-local PP multiple walkers More...

virtual void	evaluateDerivRatios (const VirtualParticleSet &VP, const opt_variables_type &optvars, std::vector< ValueType > &ratios, Matrix< ValueType > &dratios)
	evaluate ratios to evaluate the non-local PP More...

virtual void	mw_evalGradWithSpin (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< GradType > &grad_now, std::vector< ComplexType > &spingrad_now) const
	compute the current gradients and spin gradients for the iat-th particle of multiple walkers More...

virtual void	mw_ratioGradWithSpin (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, std::vector< GradType > &grad_new, std::vector< ComplexType > &spingrad_new) const
	compute the ratio of the new to old WaveFunctionComponent value and the new gradient/spingradient of multiple walkers More...

Private Types
using	valT = typename FT::real_type
	type of each component U, dU, d2U; More...

using	posT = TinyVector< valT, OHMMS_DIM >
	element position type More...

using	DistRow = DistanceTable::DistRow
	use the same container More...

using	DisplRow = DistanceTable::DisplRow

using	gContainer_type = VectorSoaContainer< valT, OHMMS_DIM >
	$dUat[i] = sum_(j) du_{i,j}$ More...

Private Member Functions
void	resizeWFOptVectors ()

QTFull::RealType	computeGL (ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L) const
	compute G and L from internally stored data More...

Private Attributes
const int	ee_Table_ID_
	table index for el-el More...

const int	ei_Table_ID_
	table index for i-el More...

int	Nelec

int	Nion

size_t	Nelec_padded
	number of particles + padded More...

int	eGroups

int	iGroups

const ParticleSet &	Ions
	reference to the sources (ions) More...

RealType	DiffVal
	diff value More...

Vector< valT >	Uat
	$Uat[i] = sum_(j) u_{i,j}$ More...

Vector< valT >	oldUk

Vector< valT >	newUk

gContainer_type	dUat

gContainer_type	olddUk

gContainer_type	newdUk

Vector< valT >	d2Uat
	$d2Uat[i] = sum_(j) d2u_{i,j}$ More...

Vector< valT >	oldd2Uk

Vector< valT >	newd2Uk

valT	cur_Uat
	current values during PbyP More...

valT	cur_d2Uat

posT	cur_dUat

posT	dUat_temp

Array< FT *, 3 >	F
	container for the Jastrow functions More...

std::map< std::string, std::unique_ptr< FT > >	J3Unique

std::map< FT *, int >	J3UniqueIndex

std::vector< valT >	Ion_cutoff
	the cutoff for e-I pairs More...

Array< std::vector< int >, 2 >	elecs_inside
	the electrons around ions within the cutoff radius, grouped by species More...

Array< std::vector< valT >, 2 >	elecs_inside_dist

Array< std::vector< posT >, 2 >	elecs_inside_displ

std::vector< int >	ions_nearby_old
	the ids of ions within the cutoff radius of an electron on which a move is proposed More...

std::vector< int >	ions_nearby_new

size_t	Nbuffer
	work buffer size More...

aligned_vector< valT >	Distjk_Compressed
	compressed distances More...

aligned_vector< valT >	DistkI_Compressed

aligned_vector< valT >	DistjI_Compressed

std::vector< int >	DistIndice_k

gContainer_type	Disp_jk_Compressed
	compressed displacements More...

gContainer_type	Disp_jI_Compressed

gContainer_type	Disp_kI_Compressed

VectorSoaContainer< valT, 9 >	mVGL
	work result buffer More...

Array< std::pair< int, int >, 3 >	VarOffset

Vector< RealType >	dLogPsi

Array< PosType, 2 >	gradLogPsi

Array< RealType, 2 >	lapLogPsi

std::vector< std::vector< RealType > >	du_dalpha

std::vector< std::vector< PosType > >	dgrad_dalpha

std::vector< std::vector< Tensor< RealType, 3 > > >	dhess_dalpha

Additional Inherited Members
Public Attributes inherited from WaveFunctionComponent
int	UpdateMode
	current update mode More...

opt_variables_type	myVars
	list of variables this WaveFunctionComponent handles More...

size_t	Bytes_in_WFBuffer
	Bytes in WFBuffer. More...

Protected Attributes inherited from WaveFunctionComponent
const std::string	my_name_
	Name of the object It is required to be different for objects of the same derived type like multiple J1. More...

LogValue	log_value_
	Current $\log\phi$ . More...

Member Typedef Documentation

◆ DisplRow

private

Definition at line 44 of file JeeIOrbitalSoA.h.

◆ DistRow

References JeeIOrbitalSoA< FT >::eGroups, JeeIOrbitalSoA< FT >::ei_Table_ID_, JeeIOrbitalSoA< FT >::elecs_inside, JeeIOrbitalSoA< FT >::elecs_inside_displ, JeeIOrbitalSoA< FT >::elecs_inside_dist, ParticleSet::first(), DistanceTableAB::getDisplacements(), DistanceTableAB::getDistances(), ParticleSet::getDistTableAB(), JeeIOrbitalSoA< FT >::Ion_cutoff, ParticleSet::last(), and JeeIOrbitalSoA< FT >::Nion.

private

use the same container

Definition at line 43 of file JeeIOrbitalSoA.h.

◆ FuncType

using FuncType = FT

alias FuncType

Definition at line 146 of file JeeIOrbitalSoA.h.

◆ gContainer_type

using gContainer_type = VectorSoaContainer<valT, OHMMS_DIM>

private

$dUat[i] = sum_(j) du_{i,j}$

Definition at line 63 of file JeeIOrbitalSoA.h.

◆ posT

using posT = TinyVector<valT, OHMMS_DIM>

private

element position type

Definition at line 41 of file JeeIOrbitalSoA.h.

◆ valT

using valT = typename FT::real_type

private

type of each component U, dU, d2U;

Definition at line 39 of file JeeIOrbitalSoA.h.

Constructor & Destructor Documentation

◆ JeeIOrbitalSoA()

JeeIOrbitalSoA	(	const std::string &	obj_name,
		const ParticleSet &	ions,
		ParticleSet &	elecs
	)

inline

Definition at line 148 of file JeeIOrbitalSoA.h.

References JeeIOrbitalSoA< FT >::init(), and WaveFunctionComponent::my_name_.

       : WaveFunctionComponent(obj_name),
         ee_Table_ID_(elecs.addTable(elecs, DTModes::NEED_TEMP_DATA_ON_HOST | DTModes::NEED_VP_FULL_TABLE_ON_HOST)),
         ei_Table_ID_(elecs.addTable(ions, DTModes::NEED_FULL_TABLE_ANYTIME | DTModes::NEED_VP_FULL_TABLE_ON_HOST)),
         Ions(ions)
   {
     if (my_name_.empty())
       throw std::runtime_error("JeeIOrbitalSoA object name cannot be empty!");
     init(elecs);
   }

Member Function Documentation

◆ acceptMove()

void acceptMove	(	ParticleSet &	P,
		int	iat,
		bool	safe_to_delay = `false`
	)

inlineoverridevirtual

a move for iat-th particle is accepted.

Update the current content.

Parameters

P	target ParticleSet
iat	index of the particle whose new position was proposed
safe_to_delay	if true, delayed accept is safe.

Implements WaveFunctionComponent.

Definition at line 453 of file JeeIOrbitalSoA.h.

   {
     const auto& eI_table = P.getDistTableAB(ei_Table_ID_);
     const auto& ee_table = P.getDistTableAA(ee_Table_ID_);
     // get the old value, grad, lapl
     computeU3(P, iat, eI_table.getDistRow(iat), eI_table.getDisplRow(iat), ee_table.getOldDists(),
               ee_table.getOldDispls(), Uat[iat], dUat_temp, d2Uat[iat], oldUk, olddUk, oldd2Uk, ions_nearby_old);
     if (UpdateMode == ORB_PBYP_RATIO)
     { //ratio-only during the move; need to compute derivatives
       computeU3(P, iat, eI_table.getTempDists(), eI_table.getTempDispls(), ee_table.getTempDists(),
                 ee_table.getTempDispls(), cur_Uat, cur_dUat, cur_d2Uat, newUk, newdUk, newd2Uk, ions_nearby_new);
     }
 
 #pragma omp simd
     for (int jel = 0; jel < Nelec; jel++)
     {
       Uat[jel] += newUk[jel] - oldUk[jel];
       d2Uat[jel] += newd2Uk[jel] - oldd2Uk[jel];
     }
     for (int idim = 0; idim < OHMMS_DIM; ++idim)
     {
       valT* restrict save_g      = dUat.data(idim);
       const valT* restrict new_g = newdUk.data(idim);
       const valT* restrict old_g = olddUk.data(idim);
 #pragma omp simd aligned(save_g, new_g, old_g : QMC_SIMD_ALIGNMENT)
       for (int jel = 0; jel < Nelec; jel++)
         save_g[jel] += new_g[jel] - old_g[jel];
     }
 
     log_value_ += Uat[iat] - cur_Uat;
     Uat[iat]   = cur_Uat;
     dUat(iat)  = cur_dUat;
     d2Uat[iat] = cur_d2Uat;
 
     const int ig = P.GroupID[iat];
     // update compact list elecs_inside
     // if the old position exists in elecs_inside
     for (int iind = 0; iind < ions_nearby_old.size(); iind++)
     {
       int jat         = ions_nearby_old[iind];
       auto iter       = std::find(elecs_inside(ig, jat).begin(), elecs_inside(ig, jat).end(), iat);
       auto iter_dist  = elecs_inside_dist(ig, jat).begin() + std::distance(elecs_inside(ig, jat).begin(), iter);
       auto iter_displ = elecs_inside_displ(ig, jat).begin() + std::distance(elecs_inside(ig, jat).begin(), iter);
 // sentinel code
 #ifndef NDEBUG
       if (iter == elecs_inside(ig, jat).end())
       {
         std::cerr << std::setprecision(std::numeric_limits<valT>::digits10 + 1) << "updating electron iat = " << iat
                   << " near ion " << jat << " dist " << eI_table.getDistRow(iat)[jat] << std::endl;
         throw std::runtime_error("BUG electron not found in elecs_inside");
       }
       else if (std::abs(eI_table.getDistRow(iat)[jat] - *iter_dist) >= std::numeric_limits<valT>::epsilon())
       {
         std::cerr << std::setprecision(std::numeric_limits<valT>::digits10 + 1) << "inconsistent electron iat = " << iat
                   << " near ion " << jat << " dist " << eI_table.getDistRow(iat)[jat]
                   << " stored value = " << *iter_dist << std::endl;
         throw std::runtime_error("BUG eI distance stored value elecs_inside_dist not matching distance table");
       }
 #endif
 
       if (eI_table.getTempDists()[jat] < Ion_cutoff[jat]) // the new position is still inside
       {
         *iter_dist                                                      = eI_table.getTempDists()[jat];
         *iter_displ                                                     = eI_table.getTempDispls()[jat];
         *std::find(ions_nearby_new.begin(), ions_nearby_new.end(), jat) = -1;
       }
       else
       {
         *iter = elecs_inside(ig, jat).back();
         elecs_inside(ig, jat).pop_back();
         *iter_dist = elecs_inside_dist(ig, jat).back();
         elecs_inside_dist(ig, jat).pop_back();
         *iter_displ = elecs_inside_displ(ig, jat).back();
         elecs_inside_displ(ig, jat).pop_back();
       }
     }
 
     // if the old position doesn't exist in elecs_inside but the new position do
     for (int iind = 0; iind < ions_nearby_new.size(); iind++)
     {
       int jat = ions_nearby_new[iind];
       if (jat >= 0)
       {
         elecs_inside(ig, jat).push_back(iat);
         elecs_inside_dist(ig, jat).push_back(eI_table.getTempDists()[jat]);
         elecs_inside_displ(ig, jat).push_back(eI_table.getTempDispls()[jat]);
       }
     }
   }

◆ addFunc()

void addFunc	(	int	iSpecies,
		int	eSpecies1,
		int	eSpecies2,
		std::unique_ptr< FT >	j
	)

inline

Definition at line 226 of file JeeIOrbitalSoA.h.

References APP_ABORT, JeeIOrbitalSoA< FT >::eGroups, JeeIOrbitalSoA< FT >::F, ParticleSet::GroupID, JeeIOrbitalSoA< FT >::Ion_cutoff, JeeIOrbitalSoA< FT >::Ions, JeeIOrbitalSoA< FT >::J3Unique, and JeeIOrbitalSoA< FT >::Nion.

   {
     if (eSpecies1 == eSpecies2)
     {
       //if only up-up is specified, assume spin-unpolarized correlations
       if (eSpecies1 == 0)
         for (int eG1 = 0; eG1 < eGroups; eG1++)
           for (int eG2 = 0; eG2 < eGroups; eG2++)
           {
             if (F(iSpecies, eG1, eG2) == 0)
               F(iSpecies, eG1, eG2) = j.get();
           }
     }
     else
     {
       F(iSpecies, eSpecies1, eSpecies2) = j.get();
       F(iSpecies, eSpecies2, eSpecies1) = j.get();
     }
     if (j)
     {
       RealType rcut = 0.5 * j->cutoff_radius;
       for (int i = 0; i < Nion; i++)
         if (Ions.GroupID[i] == iSpecies)
           Ion_cutoff[i] = rcut;
     }
     else
     {
       APP_ABORT("JeeIOrbitalSoA::addFunc  Jastrow function pointer is NULL");
     }
     std::stringstream aname;
     aname << iSpecies << "_" << eSpecies1 << "_" << eSpecies2;
     J3Unique.emplace(aname.str(), std::move(j));
   }

◆ build_compact_list()

void build_compact_list ( const ParticleSet & P )

inline

Definition at line 354 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::copyFromBuffer(), JeeIOrbitalSoA< FT >::evalGradSource(), JeeIOrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), and JeeIOrbitalSoA< FT >::recompute().

   {
     const auto& eI_dists  = P.getDistTableAB(ei_Table_ID_).getDistances();
     const auto& eI_displs = P.getDistTableAB(ei_Table_ID_).getDisplacements();
 
     for (int iat = 0; iat < Nion; ++iat)
       for (int jg = 0; jg < eGroups; ++jg)
       {
         elecs_inside(jg, iat).clear();
         elecs_inside_dist(jg, iat).clear();
         elecs_inside_displ(jg, iat).clear();
       }
 
     for (int jg = 0; jg < eGroups; ++jg)
       for (int jel = P.first(jg); jel < P.last(jg); jel++)
         for (int iat = 0; iat < Nion; ++iat)
           if (eI_dists[jel][iat] < Ion_cutoff[iat])
           {
             elecs_inside(jg, iat).push_back(jel);
             elecs_inside_dist(jg, iat).push_back(eI_dists[jel][iat]);
             elecs_inside_displ(jg, iat).push_back(eI_displs[jel][iat]);
           }
   }

◆ check_complete()

void check_complete ( )

inline

check that correlation information is complete

Definition at line 263 of file JeeIOrbitalSoA.h.

References APP_ABORT, qmcplusplus::app_log(), JeeIOrbitalSoA< FT >::eGroups, JeeIOrbitalSoA< FT >::F, ParticleSet::GroupID, JeeIOrbitalSoA< FT >::iGroups, JeeIOrbitalSoA< FT >::Ion_cutoff, JeeIOrbitalSoA< FT >::Ions, and JeeIOrbitalSoA< FT >::Nion.

   {
     //check that correlation pointers are either all 0 or all assigned
     bool complete = true;
     for (int i = 0; i < iGroups; ++i)
     {
       int nfilled = 0;
       bool partial;
       for (int e1 = 0; e1 < eGroups; ++e1)
         for (int e2 = 0; e2 < eGroups; ++e2)
           if (F(i, e1, e2) != 0)
             nfilled++;
       partial = nfilled > 0 && nfilled < eGroups * eGroups;
       if (partial)
         app_log() << "J3 eeI is missing correlation for ion " << i << std::endl;
       complete = complete && !partial;
     }
     if (!complete)
     {
       APP_ABORT("JeeIOrbitalSoA::check_complete  J3 eeI is missing correlation components\n  see preceding messages "
                 "for details");
     }
     //first set radii
     for (int i = 0; i < Nion; ++i)
     {
       FT* f = F(Ions.GroupID[i], 0, 0);
       if (f != 0)
         Ion_cutoff[i] = .5 * f->cutoff_radius;
     }
     //then check radii
     bool all_radii_match = true;
     for (int i = 0; i < iGroups; ++i)
     {
       if (F(i, 0, 0) != 0)
       {
         bool radii_match = true;
         RealType rcut    = F(i, 0, 0)->cutoff_radius;
         for (int e1 = 0; e1 < eGroups; ++e1)
           for (int e2 = 0; e2 < eGroups; ++e2)
             radii_match = radii_match && F(i, e1, e2)->cutoff_radius == rcut;
         if (!radii_match)
           app_log() << "eeI functors for ion species " << i << " have different radii" << std::endl;
         all_radii_match = all_radii_match && radii_match;
       }
     }
     if (!all_radii_match)
     {
       APP_ABORT("JeeIOrbitalSoA::check_radii  J3 eeI are inconsistent for some ion species\n  see preceding messages "
                 "for details");
     }
   }

◆ checkOutVariables()

void checkOutVariables ( const opt_variables_type & active )

inlineoverridevirtual

check out optimizable variables

Reimplemented from WaveFunctionComponent.

Definition at line 325 of file JeeIOrbitalSoA.h.

References VariableSet::clear(), JeeIOrbitalSoA< FT >::eGroups, JeeIOrbitalSoA< FT >::F, VariableSet::getIndex(), JeeIOrbitalSoA< FT >::iGroups, VariableSet::Index, VariableSet::insertFrom(), JeeIOrbitalSoA< FT >::J3Unique, qmcplusplus::Units::mass::kg, WaveFunctionComponent::myVars, Array< T, D, ALLOC >::resize(), Array< T, D, ALLOC >::size(), VariableSet::size(), and JeeIOrbitalSoA< FT >::VarOffset.

   {
     myVars.clear();
 
     for (auto& ftPair : J3Unique)
     {
       ftPair.second->myVars.getIndex(active);
       myVars.insertFrom(ftPair.second->myVars);
     }
 
     myVars.getIndex(active);
     const size_t NumVars = myVars.size();
     if (NumVars)
     {
       VarOffset.resize(iGroups, eGroups, eGroups);
       int varoffset = myVars.Index[0];
       for (int ig = 0; ig < iGroups; ig++)
         for (int jg = 0; jg < eGroups; jg++)
           for (int kg = 0; kg < eGroups; kg++)
           {
             FT* func_ijk = F(ig, jg, kg);
             if (func_ijk == nullptr)
               continue;
             VarOffset(ig, jg, kg).first  = func_ijk->myVars.Index.front() - varoffset;
             VarOffset(ig, jg, kg).second = func_ijk->myVars.Index.size() + VarOffset(ig, jg, kg).first;
           }
     }
   }

◆ computeGL()

QTFull::RealType computeGL	(	ParticleSet::ParticleGradient &	G,
		ParticleSet::ParticleLaplacian &	L
	)		const

inlineprivate

compute G and L from internally stored data

Definition at line 133 of file JeeIOrbitalSoA.h.

References qmcplusplus::simd::accumulate_n(), JeeIOrbitalSoA< FT >::d2Uat, Vector< T, Alloc >::data(), JeeIOrbitalSoA< FT >::dUat, JeeIOrbitalSoA< FT >::Nelec, and JeeIOrbitalSoA< FT >::Uat.

Referenced by JeeIOrbitalSoA< FT >::evaluateGL(), JeeIOrbitalSoA< FT >::evaluateLog(), and JeeIOrbitalSoA< FT >::updateBuffer().

   {
     for (int iat = 0; iat < Nelec; ++iat)
     {
       G[iat] += dUat[iat];
       L[iat] += d2Uat[iat];
     }
     return -0.5 * simd::accumulate_n(Uat.data(), Nelec, QTFull::RealType());
   }

◆ computeU()

valT computeU	(	const ParticleSet &	P,
		int	jel,
		int	jg,
		const DistRow &	distjI,
		const DistRow &	distjk,
		std::vector< int > &	ions_nearby
	)

inline

Definition at line 574 of file JeeIOrbitalSoA.h.

References JeeIOrbitalSoA< FT >::DistjI_Compressed, JeeIOrbitalSoA< FT >::Distjk_Compressed, JeeIOrbitalSoA< FT >::DistkI_Compressed, JeeIOrbitalSoA< FT >::eGroups, JeeIOrbitalSoA< FT >::elecs_inside, JeeIOrbitalSoA< FT >::elecs_inside_dist, JeeIOrbitalSoA< FT >::F, ParticleSet::GroupID, JeeIOrbitalSoA< FT >::Ion_cutoff, JeeIOrbitalSoA< FT >::Ions, qmcplusplus::Units::mass::kg, JeeIOrbitalSoA< FT >::Nbuffer, JeeIOrbitalSoA< FT >::Nion, and Array< T, D, ALLOC >::size().

Referenced by JeeIOrbitalSoA< FT >::evaluateRatios(), JeeIOrbitalSoA< FT >::evaluateRatiosAlltoOne(), and JeeIOrbitalSoA< FT >::ratio().

   {
     ions_nearby.clear();
     for (int iat = 0; iat < Nion; ++iat)
       if (distjI[iat] < Ion_cutoff[iat])
         ions_nearby.push_back(iat);
 
     valT Uj = valT(0);
     for (int kg = 0; kg < eGroups; ++kg)
     {
       int kel_counter = 0;
       for (int iind = 0; iind < ions_nearby.size(); ++iind)
       {
         const int iat   = ions_nearby[iind];
         const int ig    = Ions.GroupID[iat];
         const valT r_jI = distjI[iat];
         for (int kind = 0; kind < elecs_inside(kg, iat).size(); kind++)
         {
           const int kel = elecs_inside(kg, iat)[kind];
           if (kel != jel)
           {
             DistkI_Compressed[kel_counter] = elecs_inside_dist(kg, iat)[kind];
             Distjk_Compressed[kel_counter] = distjk[kel];
             DistjI_Compressed[kel_counter] = r_jI;
             kel_counter++;
             if (kel_counter == Nbuffer)
             {
               const FT& feeI(*F(ig, jg, kg));
               Uj += feeI.evaluateV(kel_counter, Distjk_Compressed.data(), DistjI_Compressed.data(),
                                    DistkI_Compressed.data());
               kel_counter = 0;
             }
           }
         }
         if ((iind + 1 == ions_nearby.size() || ig != Ions.GroupID[ions_nearby[iind + 1]]) && kel_counter > 0)
         {
           const FT& feeI(*F(ig, jg, kg));
           Uj +=
               feeI.evaluateV(kel_counter, Distjk_Compressed.data(), DistjI_Compressed.data(), DistkI_Compressed.data());
           kel_counter = 0;
         }
       }
     }
     return Uj;
   }

◆ computeU3()

void computeU3	(	const ParticleSet &	P,
		int	jel,
		const DistRow &	distjI,
		const DisplRow &	displjI,
		const DistRow &	distjk,
		const DisplRow &	displjk,
		valT &	Uj,
		posT &	dUj,
		valT &	d2Uj,
		Vector< valT > &	Uk,
		gContainer_type &	dUk,
		Vector< valT > &	d2Uk,
		std::vector< int > &	ions_nearby,
		bool	triangle = `false`
	)

inline

Definition at line 713 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), JeeIOrbitalSoA< FT >::ratioGrad(), and JeeIOrbitalSoA< FT >::recompute().

   {
     constexpr valT czero(0);
 
     Uj   = czero;
     dUj  = posT();
     d2Uj = czero;
 
     const int jg = P.GroupID[jel];
 
     const int kelmax = triangle ? jel : Nelec;
     std::fill_n(Uk.data(), kelmax, czero);
     std::fill_n(d2Uk.data(), kelmax, czero);
     for (int idim = 0; idim < OHMMS_DIM; ++idim)
       std::fill_n(dUk.data(idim), kelmax, czero);
 
     ions_nearby.clear();
     for (int iat = 0; iat < Nion; ++iat)
       if (distjI[iat] < Ion_cutoff[iat])
         ions_nearby.push_back(iat);
 
     for (int kg = 0; kg < eGroups; ++kg)
     {
       int kel_counter = 0;
       for (int iind = 0; iind < ions_nearby.size(); ++iind)
       {
         const int iat      = ions_nearby[iind];
         const int ig       = Ions.GroupID[iat];
         const valT r_jI    = distjI[iat];
         const posT disp_Ij = displjI[iat];
         for (int kind = 0; kind < elecs_inside(kg, iat).size(); kind++)
         {
           const int kel = elecs_inside(kg, iat)[kind];
           if (kel < kelmax && kel != jel)
           {
             DistkI_Compressed[kel_counter]  = elecs_inside_dist(kg, iat)[kind];
             DistjI_Compressed[kel_counter]  = r_jI;
             Distjk_Compressed[kel_counter]  = distjk[kel];
             Disp_kI_Compressed(kel_counter) = elecs_inside_displ(kg, iat)[kind];
             Disp_jI_Compressed(kel_counter) = disp_Ij;
             Disp_jk_Compressed(kel_counter) = displjk[kel];
             DistIndice_k[kel_counter]       = kel;
             kel_counter++;
             if (kel_counter == Nbuffer)
             {
               const FT& feeI(*F(ig, jg, kg));
               computeU3_engine(P, feeI, kel_counter, Uj, dUj, d2Uj, Uk, dUk, d2Uk);
               kel_counter = 0;
             }
           }
         }
         if ((iind + 1 == ions_nearby.size() || ig != Ions.GroupID[ions_nearby[iind + 1]]) && kel_counter > 0)
         {
           const FT& feeI(*F(ig, jg, kg));
           computeU3_engine(P, feeI, kel_counter, Uj, dUj, d2Uj, Uk, dUk, d2Uk);
           kel_counter = 0;
         }
       }
     }
   }

◆ computeU3_engine()

void computeU3_engine	(	const ParticleSet &	P,
		const FT &	feeI,
		int	kel_counter,
		valT &	Uj,
		posT &	dUj,
		valT &	d2Uj,
		Vector< valT > &	Uk,
		gContainer_type &	dUk,
		Vector< valT > &	d2Uk
	)

inline

Definition at line 625 of file JeeIOrbitalSoA.h.

References qmcplusplus::simd::accumulate_n(), BLAS::cone, BLAS::czero, VectorSoaContainer< T, D, Alloc >::data(), JeeIOrbitalSoA< FT >::Disp_jI_Compressed, JeeIOrbitalSoA< FT >::Disp_jk_Compressed, JeeIOrbitalSoA< FT >::Disp_kI_Compressed, JeeIOrbitalSoA< FT >::DistIndice_k, JeeIOrbitalSoA< FT >::DistjI_Compressed, JeeIOrbitalSoA< FT >::Distjk_Compressed, JeeIOrbitalSoA< FT >::DistkI_Compressed, OMPstd::fill_n(), JeeIOrbitalSoA< FT >::mVGL, and OHMMS_DIM.

Referenced by JeeIOrbitalSoA< FT >::computeU3().

   {
     constexpr valT czero(0);
     constexpr valT cone(1);
     constexpr valT ctwo(2);
     constexpr valT lapfac = OHMMS_DIM - cone;
 
     valT* restrict val     = mVGL.data(0);
     valT* restrict gradF0  = mVGL.data(1);
     valT* restrict gradF1  = mVGL.data(2);
     valT* restrict gradF2  = mVGL.data(3);
     valT* restrict hessF00 = mVGL.data(4);
     valT* restrict hessF11 = mVGL.data(5);
     valT* restrict hessF22 = mVGL.data(6);
     valT* restrict hessF01 = mVGL.data(7);
     valT* restrict hessF02 = mVGL.data(8);
 
     feeI.evaluateVGL(kel_counter, Distjk_Compressed.data(), DistjI_Compressed.data(), DistkI_Compressed.data(), val,
                      gradF0, gradF1, gradF2, hessF00, hessF11, hessF22, hessF01, hessF02);
 
     // compute the contribution to jel, kel
     Uj               = simd::accumulate_n(val, kel_counter, Uj);
     valT gradF0_sum  = simd::accumulate_n(gradF0, kel_counter, czero);
     valT gradF1_sum  = simd::accumulate_n(gradF1, kel_counter, czero);
     valT hessF00_sum = simd::accumulate_n(hessF00, kel_counter, czero);
     valT hessF11_sum = simd::accumulate_n(hessF11, kel_counter, czero);
     d2Uj -= hessF00_sum + hessF11_sum + lapfac * (gradF0_sum + gradF1_sum);
     std::fill_n(hessF11, kel_counter, czero);
     for (int idim = 0; idim < OHMMS_DIM; ++idim)
     {
       valT* restrict jk = Disp_jk_Compressed.data(idim);
       valT* restrict jI = Disp_jI_Compressed.data(idim);
       valT* restrict kI = Disp_kI_Compressed.data(idim);
       valT dUj_x(0);
 #pragma omp simd aligned(gradF0, gradF1, gradF2, hessF11, jk, jI, kI : QMC_SIMD_ALIGNMENT) reduction(+ : dUj_x)
       for (int kel_index = 0; kel_index < kel_counter; kel_index++)
       {
         // recycle hessF11
         hessF11[kel_index] += kI[kel_index] * jk[kel_index];
         dUj_x += gradF1[kel_index] * jI[kel_index];
         // destroy jk, kI
         const valT temp = jk[kel_index] * gradF0[kel_index];
         dUj_x += temp;
         jk[kel_index] *= jI[kel_index];
         kI[kel_index] = kI[kel_index] * gradF2[kel_index] - temp;
       }
       dUj[idim] += dUj_x;
 
       valT* restrict jk0 = Disp_jk_Compressed.data(0);
       if (idim > 0)
       {
 #pragma omp simd aligned(jk, jk0 : QMC_SIMD_ALIGNMENT)
         for (int kel_index = 0; kel_index < kel_counter; kel_index++)
           jk0[kel_index] += jk[kel_index];
       }
 
       valT* restrict dUk_x = dUk.data(idim);
       for (int kel_index = 0; kel_index < kel_counter; kel_index++)
         dUk_x[DistIndice_k[kel_index]] += kI[kel_index];
     }
     valT sum(0);
     valT* restrict jk0 = Disp_jk_Compressed.data(0);
 #pragma omp simd aligned(jk0, hessF01 : QMC_SIMD_ALIGNMENT) reduction(+ : sum)
     for (int kel_index = 0; kel_index < kel_counter; kel_index++)
       sum += hessF01[kel_index] * jk0[kel_index];
     d2Uj -= ctwo * sum;
 
 #pragma omp simd aligned(hessF00, hessF22, gradF0, gradF2, hessF02, hessF11 : QMC_SIMD_ALIGNMENT)
     for (int kel_index = 0; kel_index < kel_counter; kel_index++)
       hessF00[kel_index] = hessF00[kel_index] + hessF22[kel_index] + lapfac * (gradF0[kel_index] + gradF2[kel_index]) -
           ctwo * hessF02[kel_index] * hessF11[kel_index];
 
     for (int kel_index = 0; kel_index < kel_counter; kel_index++)
     {
       const int kel = DistIndice_k[kel_index];
       Uk[kel] += val[kel_index];
       d2Uk[kel] -= hessF00[kel_index];
     }
   }

◆ copyFromBuffer()

void copyFromBuffer	(	ParticleSet &	P,
		WFBufferType &	buf
	)

inlineoverridevirtual

For particle-by-particle move.

Copy data or attach memory from a walker buffer to the objects of this class. The log value, P.G and P.L contribution from the objects of this class are also added.

Parameters

P	particle set
buf	Anonymous storage

Implements WaveFunctionComponent.

Definition at line 814 of file JeeIOrbitalSoA.h.

References Vector< T, Alloc >::attachReference(), VectorSoaContainer< T, D, Alloc >::attachReference(), JeeIOrbitalSoA< FT >::build_compact_list(), JeeIOrbitalSoA< FT >::d2Uat, JeeIOrbitalSoA< FT >::dUat, PooledMemory< T_scalar, Alloc >::lendReference(), JeeIOrbitalSoA< FT >::Nelec, JeeIOrbitalSoA< FT >::Nelec_padded, OHMMS_DIM, and JeeIOrbitalSoA< FT >::Uat.

   {
     Uat.attachReference(buf.lendReference<valT>(Nelec), Nelec);
     dUat.attachReference(Nelec, Nelec_padded, buf.lendReference<valT>(Nelec_padded * OHMMS_DIM));
     d2Uat.attachReference(buf.lendReference<valT>(Nelec), Nelec);
     build_compact_list(P);
   }

◆ evalGrad()

GradType evalGrad	(	ParticleSet &	P,
		int	iat
	)

inlineoverridevirtual

return the current gradient for the iat-th particle

Parameters

P	quantum particle set
iat	particle index

Returns: the gradient of the iat-th particle

Reimplemented from WaveFunctionComponent.

Definition at line 436 of file JeeIOrbitalSoA.h.

References JeeIOrbitalSoA< FT >::dUat.

436 { return GradType(dUat[iat]); }

qmcplusplus::QMCTraits::GradType

QTBase::GradType GradType

Definition: Configuration.h:62

qmcplusplus::JeeIOrbitalSoA::dUat

gContainer_type dUat

Definition: JeeIOrbitalSoA.h:64

◆ evalGradSource() [1/2]

GradType evalGradSource	(	ParticleSet &	P,
		ParticleSet &	source,
		int	iat
	)

inlineoverridevirtual

return the logarithmic gradient for the iat-th particle of the source particleset

Parameters

Pquantum	particle set
iat	particle index

Returns: the gradient of the iat-th particle

Reimplemented from WaveFunctionComponent.

Definition at line 1120 of file JeeIOrbitalSoA.h.

References JeeIOrbitalSoA< FT >::build_compact_list(), JeeIOrbitalSoA< FT >::evaluateLog(), ParticleSet::getTotalNum(), ParticleSet::R, Vector< T, Alloc >::resize(), and ParticleSet::update().

   {
     ParticleSet::ParticleGradient tempG;
     ParticleSet::ParticleLaplacian tempL;
     tempG.resize(P.getTotalNum());
     tempL.resize(P.getTotalNum());
     QTFull::RealType delta = 0.00001;
     QTFull::RealType c1    = 1.0 / delta / 2.0;
     QTFull::RealType c2    = 1.0 / delta / delta;
 
     GradType g_return(0.0);
     // GRAD TEST COMPUTATION
     PosType rI = source.R[isrc];
     for (int iondim = 0; iondim < 3; iondim++)
     {
       source.R[isrc][iondim] = rI[iondim] + delta;
       source.update();
       P.update();
 
       LogValue log_p = evaluateLog(P, tempG, tempL);
 
       source.R[isrc][iondim] = rI[iondim] - delta;
       source.update();
       P.update();
       LogValue log_m = evaluateLog(P, tempG, tempL);
 
       QTFull::RealType log_p_r(0.0), log_m_r(0.0);
 
       log_p_r = log_p.real();
       log_m_r = log_m.real();
       //symmetric finite difference formula for gradient.
       g_return[iondim] = c1 * (log_p_r - log_m_r);
 
       //reset everything to how it was.
       source.R[isrc][iondim] = rI[iondim];
     }
     // this last one makes sure the distance tables and internal neighbourlist correspond to unperturbed source.
     source.update();
     P.update();
     build_compact_list(P);
     return g_return;
   }

◆ evalGradSource() [2/2]

GradType evalGradSource	(	ParticleSet &	P,
		ParticleSet &	source,
		int	iat,
		TinyVector< ParticleSet::ParticleGradient, OHMMS_DIM > &	grad_grad,
		TinyVector< ParticleSet::ParticleLaplacian, OHMMS_DIM > &	lapl_grad
	)

inlineoverridevirtual

Adds the gradient w.r.t.

the iat-th particle of the source particleset (ions) of the logarithmic gradient and laplacian w.r.t. the target paritlceset (electrons).

Parameters

P	quantum particle set (electrons)
source	classical particle set (ions)
iat	particle index of source (ion)
the	ion gradient of the elctron gradient
the	ion gradient of the elctron laplacian.

Returns: the log gradient of psi w.r.t. the source particle iat

Reimplemented from WaveFunctionComponent.

Definition at line 1163 of file JeeIOrbitalSoA.h.

References JeeIOrbitalSoA< FT >::build_compact_list(), JeeIOrbitalSoA< FT >::evaluateLog(), ParticleSet::getTotalNum(), ParticleSet::R, Vector< T, Alloc >::resize(), and ParticleSet::update().

   {
     ParticleSet::ParticleGradient Gp, Gm, dG;
     ParticleSet::ParticleLaplacian Lp, Lm, dL;
     Gp.resize(P.getTotalNum());
     Gm.resize(P.getTotalNum());
     dG.resize(P.getTotalNum());
     Lp.resize(P.getTotalNum());
     Lm.resize(P.getTotalNum());
     dL.resize(P.getTotalNum());
 
     QTFull::RealType delta = 0.00001;
     QTFull::RealType c1    = 1.0 / delta / 2.0;
     QTFull::RealType c2    = 1.0 / delta / delta;
     GradType g_return(0.0);
     // GRAD TEST COMPUTATION
     PosType rI = source.R[isrc];
     for (int iondim = 0; iondim < 3; iondim++)
     {
       Lp                     = 0;
       Gp                     = 0;
       Lm                     = 0;
       Gm                     = 0;
       source.R[isrc][iondim] = rI[iondim] + delta;
       source.update();
       P.update();
 
       LogValue log_p = evaluateLog(P, Gp, Lp);
 
       source.R[isrc][iondim] = rI[iondim] - delta;
       source.update();
       P.update();
       LogValue log_m = evaluateLog(P, Gm, Lm);
       QTFull::RealType log_p_r(0.0), log_m_r(0.0);
 
       log_p_r = log_p.real();
       log_m_r = log_m.real();
       dG      = Gp - Gm;
       dL      = Lp - Lm;
       //symmetric finite difference formula for gradient.
       g_return[iondim] = c1 * (log_p_r - log_m_r);
       grad_grad[iondim] += c1 * dG;
       lapl_grad[iondim] += c1 * dL;
       //reset everything to how it was.
       source.R[isrc][iondim] = rI[iondim];
     }
     // this last one makes sure the distance tables and internal neighbourlist correspond to unperturbed source.
     source.update();
     P.update();
     build_compact_list(P);
     return g_return;
   }

◆ evaluateDerivatives()

void evaluateDerivatives	(	ParticleSet &	P,
		const opt_variables_type &	optvars,
		Vector< ValueType > &	dlogpsi,
		Vector< ValueType > &	dhpsioverpsi
	)

inlineoverride

Definition at line 830 of file JeeIOrbitalSoA.h.

   {
     resizeWFOptVectors();
 
     bool recalculate(false);
     for (int k = 0; k < myVars.size(); ++k)
     {
       int kk = myVars.where(k);
       if (kk < 0)
         continue;
       if (optvars.recompute(kk))
         recalculate = true;
     }
 
     if (recalculate)
     {
       constexpr valT czero(0);
       constexpr valT cone(1);
       constexpr valT cminus(-1);
       constexpr valT ctwo(2);
       constexpr valT lapfac = OHMMS_DIM - cone;
 
       const auto& ee_table  = P.getDistTableAA(ee_Table_ID_);
       const auto& ee_dists  = ee_table.getDistances();
       const auto& ee_displs = ee_table.getDisplacements();
 
       build_compact_list(P);
 
       dLogPsi    = czero;
       gradLogPsi = PosType();
       lapLogPsi  = czero;
 
       for (int iat = 0; iat < Nion; ++iat)
       {
         const int ig = Ions.GroupID[iat];
         for (int jg = 0; jg < eGroups; ++jg)
           for (int jind = 0; jind < elecs_inside(jg, iat).size(); jind++)
           {
             const int jel       = elecs_inside(jg, iat)[jind];
             const valT r_Ij     = elecs_inside_dist(jg, iat)[jind];
             const posT disp_Ij  = cminus * elecs_inside_displ(jg, iat)[jind];
             const valT r_Ij_inv = cone / r_Ij;
 
             for (int kg = 0; kg < eGroups; ++kg)
               for (int kind = 0; kind < elecs_inside(kg, iat).size(); kind++)
               {
                 const int kel = elecs_inside(kg, iat)[kind];
                 if (kel < jel)
                 {
                   const valT r_Ik     = elecs_inside_dist(kg, iat)[kind];
                   const posT disp_Ik  = cminus * elecs_inside_displ(kg, iat)[kind];
                   const valT r_Ik_inv = cone / r_Ik;
 
                   const valT r_jk     = ee_dists[jel][kel];
                   const posT disp_jk  = ee_displs[jel][kel];
                   const valT r_jk_inv = cone / r_jk;
 
                   FT& func = *F(ig, jg, kg);
                   int idx  = J3UniqueIndex[F(ig, jg, kg)];
                   func.evaluateDerivatives(r_jk, r_Ij, r_Ik, du_dalpha[idx], dgrad_dalpha[idx], dhess_dalpha[idx]);
                   int first                               = VarOffset(ig, jg, kg).first;
                   int last                                = VarOffset(ig, jg, kg).second;
                   std::vector<RealType>& dlog             = du_dalpha[idx];
                   std::vector<PosType>& dgrad             = dgrad_dalpha[idx];
                   std::vector<Tensor<RealType, 3>>& dhess = dhess_dalpha[idx];
 
                   for (int p = first, ip = 0; p < last; p++, ip++)
                   {
                     RealType& dval          = dlog[ip];
                     PosType& dg             = dgrad[ip];
                     Tensor<RealType, 3>& dh = dhess[ip];
 
                     dg[0] *= r_jk_inv;
                     dg[1] *= r_Ij_inv;
                     dg[2] *= r_Ik_inv;
 
                     PosType gr_ee = dg[0] * disp_jk;
 
                     gradLogPsi(p, jel) -= dg[1] * disp_Ij - gr_ee;
                     lapLogPsi(p, jel) -=
                         (dh(0, 0) + lapfac * dg[0] - ctwo * dh(0, 1) * dot(disp_jk, disp_Ij) * r_jk_inv * r_Ij_inv +
                          dh(1, 1) + lapfac * dg[1]);
 
                     gradLogPsi(p, kel) -= dg[2] * disp_Ik + gr_ee;
                     lapLogPsi(p, kel) -=
                         (dh(0, 0) + lapfac * dg[0] + ctwo * dh(0, 2) * dot(disp_jk, disp_Ik) * r_jk_inv * r_Ik_inv +
                          dh(2, 2) + lapfac * dg[2]);
 
                     dLogPsi[p] -= dval;
                   }
                 }
               }
           }
       }
 
       for (int k = 0; k < myVars.size(); ++k)
       {
         int kk = myVars.where(k);
         if (kk < 0)
           continue;
         dlogpsi[kk]  = (ValueType)dLogPsi[k];
         RealType sum = 0.0;
         for (int i = 0; i < Nelec; i++)
         {
 #if defined(QMC_COMPLEX)
           sum -= 0.5 * lapLogPsi(k, i);
           for (int jdim = 0; jdim < OHMMS_DIM; ++jdim)
             sum -= P.G[i][jdim].real() * gradLogPsi(k, i)[jdim];
 #else
           sum -= 0.5 * lapLogPsi(k, i) + dot(P.G[i], gradLogPsi(k, i));
 #endif
         }
         dhpsioverpsi[kk] = (ValueType)sum;
       }
     }
   }

◆ evaluateDerivativesWF()

void evaluateDerivativesWF	(	ParticleSet &	P,
		const opt_variables_type &	optvars,
		Vector< ValueType > &	dlogpsi
	)

inlineoverride

Definition at line 950 of file JeeIOrbitalSoA.h.

   {
     resizeWFOptVectors();
 
     bool recalculate(false);
     for (int k = 0; k < myVars.size(); ++k)
     {
       int kk = myVars.where(k);
       if (kk < 0)
         continue;
       if (optvars.recompute(kk))
         recalculate = true;
     }
 
     if (recalculate)
     {
       constexpr valT czero(0);
       constexpr valT cone(1);
       constexpr valT cminus(-1);
       constexpr valT ctwo(2);
       constexpr valT lapfac = OHMMS_DIM - cone;
 
       const auto& ee_table  = P.getDistTableAA(ee_Table_ID_);
       const auto& ee_dists  = ee_table.getDistances();
       const auto& ee_displs = ee_table.getDisplacements();
 
       build_compact_list(P);
 
       dLogPsi    = czero;
       gradLogPsi = PosType();
       lapLogPsi  = czero;
 
       for (int iat = 0; iat < Nion; ++iat)
       {
         const int ig = Ions.GroupID[iat];
         for (int jg = 0; jg < eGroups; ++jg)
           for (int jind = 0; jind < elecs_inside(jg, iat).size(); jind++)
           {
             const int jel       = elecs_inside(jg, iat)[jind];
             const valT r_Ij     = elecs_inside_dist(jg, iat)[jind];
             const posT disp_Ij  = cminus * elecs_inside_displ(jg, iat)[jind];
             const valT r_Ij_inv = cone / r_Ij;
 
             for (int kg = 0; kg < eGroups; ++kg)
               for (int kind = 0; kind < elecs_inside(kg, iat).size(); kind++)
               {
                 const int kel = elecs_inside(kg, iat)[kind];
                 if (kel < jel)
                 {
                   const valT r_Ik     = elecs_inside_dist(kg, iat)[kind];
                   const posT disp_Ik  = cminus * elecs_inside_displ(kg, iat)[kind];
                   const valT r_Ik_inv = cone / r_Ik;
 
                   const valT r_jk     = ee_dists[jel][kel];
                   const posT disp_jk  = ee_displs[jel][kel];
                   const valT r_jk_inv = cone / r_jk;
 
                   FT& func = *F(ig, jg, kg);
                   int idx  = J3UniqueIndex[F(ig, jg, kg)];
                   func.evaluateDerivatives(r_jk, r_Ij, r_Ik, du_dalpha[idx], dgrad_dalpha[idx], dhess_dalpha[idx]);
                   int first                   = VarOffset(ig, jg, kg).first;
                   int last                    = VarOffset(ig, jg, kg).second;
                   std::vector<RealType>& dlog = du_dalpha[idx];
 
                   for (int p = first, ip = 0; p < last; p++, ip++)
                   {
                     RealType& dval = dlog[ip];
                     dLogPsi[p] -= dval;
                   }
                 }
               }
           }
       }
 
       for (int k = 0; k < myVars.size(); ++k)
       {
         int kk = myVars.where(k);
         if (kk < 0)
           continue;
         dlogpsi[kk] = (ValueType)dLogPsi[k];
       }
     }
   }

◆ evaluateDerivRatios()

void evaluateDerivRatios	(	const VirtualParticleSet &	VP,
		const opt_variables_type &	optvars,
		std::vector< ValueType > &	ratios,
		Matrix< ValueType > &	dratios
	)

inlineoverride

Definition at line 1034 of file JeeIOrbitalSoA.h.

   {
     assert(VP.getTotalNum() == ratios.size());
     evaluateRatios(VP, ratios);
 
     bool recalculate(false);
     for (int k = 0; k < myVars.size(); ++k)
     {
       int kk = myVars.where(k);
       if (kk < 0)
         continue;
       if (optvars.recompute(kk))
         recalculate = true;
     }
 
     if (recalculate)
     {
       constexpr valT czero(0);
 
       const auto& refPS    = VP.getRefPS();
       const auto& ee_dists = refPS.getDistTableAA(ee_Table_ID_).getDistances();
       const auto& ei_dists = refPS.getDistTableAB(ei_Table_ID_).getDistances();
 
       const auto& vpe_dists = VP.getDistTableAB(ee_Table_ID_).getDistances();
       const auto& vpi_dists = VP.getDistTableAB(ei_Table_ID_).getDistances();
 
       const int nVP = VP.getTotalNum();
       std::vector<Vector<RealType>> dLogPsi_vp(nVP);
       for (auto& dLogPsi : dLogPsi_vp)
       {
         dLogPsi.resize(myVars.size());
         dLogPsi = czero;
       }
 
       const int kel = VP.refPtcl;
       const int kg  = refPS.getGroupID(kel);
 
       for (int iat = 0; iat < Nion; ++iat)
       {
         const int ig = Ions.getGroupID(iat);
         for (int jg = 0; jg < eGroups; ++jg)
         {
           FT& func             = *F(ig, jg, kg);
           const size_t nparams = func.getNumParameters();
           std::vector<RealType> dlog_ref(nparams), dlog(nparams);
           for (int jind = 0; jind < elecs_inside(jg, iat).size(); jind++)
           {
             const int jel = elecs_inside(jg, iat)[jind];
             if (jel == kel)
               continue;
             const valT r_Ij     = elecs_inside_dist(jg, iat)[jind];
             const valT r_Ik_ref = ei_dists[kel][iat];
             const valT r_jk_ref = jel < kel ? ee_dists[kel][jel] : ee_dists[jel][kel];
 
             if (!func.evaluateDerivatives(r_jk_ref, r_Ij, r_Ik_ref, dlog_ref))
               std::fill(dlog_ref.begin(), dlog_ref.end(), czero);
 
             for (int ivp = 0; ivp < nVP; ivp++)
             {
               const valT r_Ik = vpi_dists[ivp][iat];
               const valT r_jk = vpe_dists[ivp][jel];
               if (!func.evaluateDerivatives(r_jk, r_Ij, r_Ik, dlog))
                 std::fill(dlog.begin(), dlog.end(), czero);
               const int first = VarOffset(ig, jg, kg).first;
               const int last  = VarOffset(ig, jg, kg).second;
               for (int p = first, ip = 0; p < last; p++, ip++)
                 dLogPsi_vp[ivp][p] -= dlog[ip] - dlog_ref[ip];
             }
           }
         }
       }
 
       for (int k = 0; k < myVars.size(); ++k)
       {
         int kk = myVars.where(k);
         if (kk < 0)
           continue;
         for (int ivp = 0; ivp < nVP; ivp++)
           dratios[ivp][kk] = (ValueType)dLogPsi_vp[ivp][k];
       }
     }
   }

◆ evaluateGL()

LogValue evaluateGL	(	const ParticleSet &	P,
		ParticleSet::ParticleGradient &	G,
		ParticleSet::ParticleLaplacian &	L,
		bool	fromscratch = `false`
	)

inlineoverridevirtual

compute gradients and laplacian of the TWF with respect to each particle.

Parameters

P	particle set
G	Gradients, $\nabla\ln\Psi$
L	Laplacians, $\nabla^2\ln\Psi$
fromscratch	if true and this WFC is sensitive to numeical error accumulation, all the internal data are recomputed from scratch.

Returns: log(psi)

Reimplemented from WaveFunctionComponent.

Definition at line 822 of file JeeIOrbitalSoA.h.

References JeeIOrbitalSoA< FT >::computeGL(), and WaveFunctionComponent::log_value_.

   {
     return log_value_ = computeGL(G, L);
   }

◆ evaluateLog()

LogValue evaluateLog	(	const ParticleSet &	P,
		ParticleSet::ParticleGradient &	G,
		ParticleSet::ParticleLaplacian &	L
	)

inlineoverridevirtual

evaluate the value of the WaveFunctionComponent from scratch

Parameters

[in]	P	active ParticleSet
[out]	G	Gradients, $\nabla\ln\Psi$
[out]	L	Laplacians, $\nabla^2\ln\Psi$

Returns: the log value

Mainly for walker-by-walker move. The initial stage of particle-by-particle move also uses this. causes complete state update in WFC's

Implements WaveFunctionComponent.

Definition at line 378 of file JeeIOrbitalSoA.h.

References JeeIOrbitalSoA< FT >::computeGL(), WaveFunctionComponent::log_value_, and JeeIOrbitalSoA< FT >::recompute().

Referenced by JeeIOrbitalSoA< FT >::evalGradSource().

   {
     recompute(P);
     return log_value_ = computeGL(G, L);
   }

◆ evaluateRatios()

void evaluateRatios	(	const VirtualParticleSet &	VP,
		std::vector< ValueType > &	ratios
	)

inlineoverride

Definition at line 397 of file JeeIOrbitalSoA.h.

References JeeIOrbitalSoA< FT >::computeU(), JeeIOrbitalSoA< FT >::ee_Table_ID_, JeeIOrbitalSoA< FT >::ei_Table_ID_, qmcplusplus::exp(), DistanceTableAB::getDistRow(), ParticleSet::getDistTableAB(), VirtualParticleSet::getRefPS(), VirtualParticleSet::getTotalNum(), ParticleSet::GroupID, JeeIOrbitalSoA< FT >::ions_nearby_old, VirtualParticleSet::refPtcl, and JeeIOrbitalSoA< FT >::Uat.

Referenced by JeeIOrbitalSoA< FT >::evaluateDerivRatios().

   {
     assert(VP.getTotalNum() == ratios.size());
     for (int k = 0; k < ratios.size(); ++k)
       ratios[k] = std::exp(Uat[VP.refPtcl] -
                            computeU(VP.getRefPS(), VP.refPtcl, VP.getRefPS().GroupID[VP.refPtcl],
                                     VP.getDistTableAB(ei_Table_ID_).getDistRow(k),
                                     VP.getDistTableAB(ee_Table_ID_).getDistRow(k), ions_nearby_old));
   }

◆ evaluateRatiosAlltoOne()

void evaluateRatiosAlltoOne	(	ParticleSet &	P,
		std::vector< ValueType > &	ratios
	)

inlineoverride

Definition at line 407 of file JeeIOrbitalSoA.h.

   {
     const auto& eI_table = P.getDistTableAB(ei_Table_ID_);
     const auto& eI_dists = eI_table.getDistances();
     const auto& ee_table = P.getDistTableAA(ee_Table_ID_);
 
     for (int jg = 0; jg < eGroups; ++jg)
     {
       const valT sumU = computeU(P, -1, jg, eI_table.getTempDists(), ee_table.getTempDists(), ions_nearby_new);
 
       for (int j = P.first(jg); j < P.last(jg); ++j)
       {
         // remove self-interaction
         valT Uself(0);
         for (int iat = 0; iat < Nion; ++iat)
         {
           const valT& r_Ij = eI_table.getTempDists()[iat];
           const valT& r_Ik = eI_dists[j][iat];
           if (r_Ij < Ion_cutoff[iat] && r_Ik < Ion_cutoff[iat])
           {
             const int ig = Ions.GroupID[iat];
             Uself += F(ig, jg, jg)->evaluate(ee_table.getTempDists()[j], r_Ij, r_Ik);
           }
         }
         ratios[j] = std::exp(Uat[j] + Uself - sumU);
       }
     }
   }

◆ extractOptimizableObjectRefs()

void extractOptimizableObjectRefs ( UniqueOptObjRefs & opt_obj_refs )

inlineoverridevirtual

extract underlying OptimizableObject references

Parameters

opt_obj_refs aggregated list of optimizable object references

Reimplemented from WaveFunctionComponent.

Definition at line 317 of file JeeIOrbitalSoA.h.

References JeeIOrbitalSoA< FT >::J3Unique, and UniqueOptObjRefs::push_back().

   {
     for (auto& [key, functor] : J3Unique)
       opt_obj_refs.push_back(*functor);
   }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements WaveFunctionComponent.

Definition at line 159 of file JeeIOrbitalSoA.h.

159 { return "JeeIOrbitalSoA"; }

◆ init()

void init ( ParticleSet & p )

inline

Definition at line 186 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::JeeIOrbitalSoA().

   {
     Nelec        = p.getTotalNum();
     Nelec_padded = getAlignedSize<valT>(Nelec);
     Nion         = Ions.getTotalNum();
     iGroups      = Ions.getSpeciesSet().getTotalNum();
     eGroups      = p.groups();
 
     Uat.resize(Nelec);
     dUat.resize(Nelec);
     d2Uat.resize(Nelec);
 
     oldUk.resize(Nelec);
     olddUk.resize(Nelec);
     oldd2Uk.resize(Nelec);
     newUk.resize(Nelec);
     newdUk.resize(Nelec);
     newd2Uk.resize(Nelec);
 
     F.resize(iGroups, eGroups, eGroups);
     F = nullptr;
     elecs_inside.resize(eGroups, Nion);
     elecs_inside_dist.resize(eGroups, Nion);
     elecs_inside_displ.resize(eGroups, Nion);
     ions_nearby_old.resize(Nion);
     ions_nearby_new.resize(Nion);
     Ion_cutoff.resize(Nion, 0.0);
 
     //initialize buffers
     Nbuffer = Nelec;
     mVGL.resize(Nbuffer);
     Distjk_Compressed.resize(Nbuffer);
     DistjI_Compressed.resize(Nbuffer);
     DistkI_Compressed.resize(Nbuffer);
     Disp_jk_Compressed.resize(Nbuffer);
     Disp_jI_Compressed.resize(Nbuffer);
     Disp_kI_Compressed.resize(Nbuffer);
     DistIndice_k.resize(Nbuffer);
   }

◆ isOptimizable()

bool isOptimizable ( ) const

inlineoverridevirtual

if true, this contains optimizable components

Reimplemented from WaveFunctionComponent.

Definition at line 315 of file JeeIOrbitalSoA.h.

315 { return true; }

◆ makeClone()

std::unique_ptr<WaveFunctionComponent> makeClone ( ParticleSet & tqp ) const

inlineoverridevirtual

make clone

Parameters

tqp	target Quantum ParticleSet
deepcopy	if true, make a decopy

If not true, return a proxy class

Reimplemented from WaveFunctionComponent.

Definition at line 161 of file JeeIOrbitalSoA.h.

References JeeIOrbitalSoA< FT >::eGroups, JeeIOrbitalSoA< FT >::F, JeeIOrbitalSoA< FT >::iGroups, JeeIOrbitalSoA< FT >::Ions, WaveFunctionComponent::my_name_, WaveFunctionComponent::myVars, and JeeIOrbitalSoA< FT >::VarOffset.

   {
     auto eeIcopy = std::make_unique<JeeIOrbitalSoA<FT>>(my_name_, Ions, elecs);
     std::map<const FT*, FT*> fcmap;
     for (int iG = 0; iG < iGroups; iG++)
       for (int eG1 = 0; eG1 < eGroups; eG1++)
         for (int eG2 = 0; eG2 < eGroups; eG2++)
         {
           if (F(iG, eG1, eG2) == nullptr)
             continue;
           auto fit = fcmap.find(F(iG, eG1, eG2));
           if (fit == fcmap.end())
           {
             auto fc                = std::make_unique<FT>(*F(iG, eG1, eG2));
             fcmap[F(iG, eG1, eG2)] = fc.get();
             eeIcopy->addFunc(iG, eG1, eG2, std::move(fc));
           }
         }
     // Ye: I don't like the following memory allocated by default.
     eeIcopy->myVars.clear();
     eeIcopy->myVars.insertFrom(myVars);
     eeIcopy->VarOffset = VarOffset;
     return eeIcopy;
   }

◆ ratio()

PsiValue ratio	(	ParticleSet &	P,
		int	iat
	)

inlineoverridevirtual

evaluate the ratio of the new to old WaveFunctionComponent value

Parameters

P	the active ParticleSet
iat	the index of a particle

Returns: $\psi( \{ {\bf R}^{'} \} )/ \psi( \{ {\bf R}\})$

Specialized for particle-by-particle move

Implements WaveFunctionComponent.

Definition at line 386 of file JeeIOrbitalSoA.h.

References JeeIOrbitalSoA< FT >::computeU(), JeeIOrbitalSoA< FT >::cur_Uat, JeeIOrbitalSoA< FT >::DiffVal, JeeIOrbitalSoA< FT >::ee_Table_ID_, JeeIOrbitalSoA< FT >::ei_Table_ID_, qmcplusplus::exp(), ParticleSet::getDistTableAA(), ParticleSet::getDistTableAB(), ParticleSet::GroupID, JeeIOrbitalSoA< FT >::ions_nearby_new, WaveFunctionComponent::ORB_PBYP_RATIO, JeeIOrbitalSoA< FT >::Uat, and WaveFunctionComponent::UpdateMode.

   {
     UpdateMode = ORB_PBYP_RATIO;
 
     const auto& eI_table = P.getDistTableAB(ei_Table_ID_);
     const auto& ee_table = P.getDistTableAA(ee_Table_ID_);
     cur_Uat = computeU(P, iat, P.GroupID[iat], eI_table.getTempDists(), ee_table.getTempDists(), ions_nearby_new);
     DiffVal = Uat[iat] - cur_Uat;
     return std::exp(static_cast<PsiValue>(DiffVal));
   }

◆ ratioGrad()

PsiValue ratioGrad	(	ParticleSet &	P,
		int	iat,
		GradType &	grad_iat
	)

inlineoverridevirtual

evaluate the ratio of the new to old WaveFunctionComponent value and the new gradient

Parameters

P	the active ParticleSet
iat	the index of a particle
grad_iat	Gradient for the active particle

Reimplemented from WaveFunctionComponent.

Definition at line 438 of file JeeIOrbitalSoA.h.

   {
     UpdateMode = ORB_PBYP_PARTIAL;
 
     const auto& eI_table = P.getDistTableAB(ei_Table_ID_);
     const auto& ee_table = P.getDistTableAA(ee_Table_ID_);
     computeU3(P, iat, eI_table.getTempDists(), eI_table.getTempDispls(), ee_table.getTempDists(),
               ee_table.getTempDispls(), cur_Uat, cur_dUat, cur_d2Uat, newUk, newdUk, newd2Uk, ions_nearby_new);
     DiffVal = Uat[iat] - cur_Uat;
     grad_iat += cur_dUat;
     return std::exp(static_cast<PsiValue>(DiffVal));
   }

◆ recompute()

void recompute ( const ParticleSet & P )

inlineoverridevirtual

recompute the value of the WaveFunctionComponents which require critical accuracy.

needed for Slater Determinants but not needed for most types of WaveFunctionComponents

Reimplemented from WaveFunctionComponent.

Definition at line 543 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::evaluateLog().

   {
     const auto& eI_table = P.getDistTableAB(ei_Table_ID_);
     const auto& ee_table = P.getDistTableAA(ee_Table_ID_);
 
     build_compact_list(P);
 
     for (int jel = 0; jel < Nelec; ++jel)
     {
       computeU3(P, jel, eI_table.getDistRow(jel), eI_table.getDisplRow(jel), ee_table.getDistRow(jel),
                 ee_table.getDisplRow(jel), Uat[jel], dUat_temp, d2Uat[jel], newUk, newdUk, newd2Uk, ions_nearby_new,
                 true);
       dUat(jel) = dUat_temp;
 // add the contribution from the upper triangle
 #pragma omp simd
       for (int kel = 0; kel < jel; kel++)
       {
         Uat[kel] += newUk[kel];
         d2Uat[kel] += newd2Uk[kel];
       }
       for (int idim = 0; idim < OHMMS_DIM; ++idim)
       {
         valT* restrict save_g      = dUat.data(idim);
         const valT* restrict new_g = newdUk.data(idim);
 #pragma omp simd aligned(save_g, new_g : QMC_SIMD_ALIGNMENT)
         for (int kel = 0; kel < jel; kel++)
           save_g[kel] += new_g[kel];
       }
     }
   }

◆ registerData()

void registerData	(	ParticleSet &	P,
		WFBufferType &	buf
	)

inlineoverridevirtual

For particle-by-particle move.

Requests space in the buffer based on the data type sizes of the objects in this class.

Parameters

P	particle set
buf	Anonymous storage

Implements WaveFunctionComponent.

Definition at line 787 of file JeeIOrbitalSoA.h.

References PooledMemory< T_scalar, Alloc >::add(), Vector< T, Alloc >::begin(), WaveFunctionComponent::Bytes_in_WFBuffer, PooledMemory< T_scalar, Alloc >::current(), JeeIOrbitalSoA< FT >::d2Uat, VectorSoaContainer< T, D, Alloc >::data(), JeeIOrbitalSoA< FT >::dUat, Vector< T, Alloc >::end(), VectorSoaContainer< T, D, Alloc >::end(), PooledMemory< T_scalar, Alloc >::forward(), VectorSoaContainer< T, D, Alloc >::free(), Vector< T, Alloc >::free(), and JeeIOrbitalSoA< FT >::Uat.

   {
     if (Bytes_in_WFBuffer == 0)
     {
       Bytes_in_WFBuffer = buf.current();
       buf.add(Uat.begin(), Uat.end());
       buf.add(dUat.data(), dUat.end());
       buf.add(d2Uat.begin(), d2Uat.end());
       Bytes_in_WFBuffer = buf.current() - Bytes_in_WFBuffer;
       // free local space
       Uat.free();
       dUat.free();
       d2Uat.free();
     }
     else
     {
       buf.forward(Bytes_in_WFBuffer);
     }
   }

◆ resizeWFOptVectors()

void resizeWFOptVectors ( )

inlineprivate

Definition at line 109 of file JeeIOrbitalSoA.h.

References JeeIOrbitalSoA< FT >::dgrad_dalpha, JeeIOrbitalSoA< FT >::dhess_dalpha, JeeIOrbitalSoA< FT >::dLogPsi, JeeIOrbitalSoA< FT >::du_dalpha, JeeIOrbitalSoA< FT >::gradLogPsi, JeeIOrbitalSoA< FT >::J3Unique, JeeIOrbitalSoA< FT >::J3UniqueIndex, JeeIOrbitalSoA< FT >::lapLogPsi, WaveFunctionComponent::myVars, JeeIOrbitalSoA< FT >::Nelec, Array< T, D, ALLOC >::resize(), Vector< T, Alloc >::resize(), and VariableSet::size().

Referenced by JeeIOrbitalSoA< FT >::evaluateDerivatives(), and JeeIOrbitalSoA< FT >::evaluateDerivativesWF().

   {
     dLogPsi.resize(myVars.size());
     gradLogPsi.resize(myVars.size(), Nelec);
     lapLogPsi.resize(myVars.size(), Nelec);
 
     du_dalpha.resize(J3Unique.size());
     dgrad_dalpha.resize(J3Unique.size());
     dhess_dalpha.resize(J3Unique.size());
 
     int ifunc = 0;
     for (auto& j3UniquePair : J3Unique)
     {
       auto functorPtr           = j3UniquePair.second.get();
       J3UniqueIndex[functorPtr] = ifunc;
       const int numParams       = functorPtr->getNumParameters();
       du_dalpha[ifunc].resize(numParams);
       dgrad_dalpha[ifunc].resize(numParams);
       dhess_dalpha[ifunc].resize(numParams);
       ifunc++;
     }
   }

◆ restore()

void restore ( int iat )

inlineoverridevirtual

If a move for iat-th particle is rejected, restore to the content.

Parameters

iat	index of the particle whose new position was proposed

Ye: hopefully we can gradually move away from restore

Implements WaveFunctionComponent.

Definition at line 451 of file JeeIOrbitalSoA.h.

451 {}

◆ updateBuffer()

LogValue updateBuffer	(	ParticleSet &	P,
		WFBufferType &	buf,
		bool	fromscratch = `false`
	)

inlineoverridevirtual

For particle-by-particle move.

Put the objects of this class in the walker buffer or forward the memory cursor.

Parameters

P	particle set
buf	Anonymous storage
fromscratch	request recomputing the precision critical pieces of wavefunction from scratch

Returns: log value of the wavefunction.

Implements WaveFunctionComponent.

Definition at line 807 of file JeeIOrbitalSoA.h.

References WaveFunctionComponent::Bytes_in_WFBuffer, JeeIOrbitalSoA< FT >::computeGL(), PooledMemory< T_scalar, Alloc >::forward(), ParticleSet::G, ParticleSet::L, and WaveFunctionComponent::log_value_.

   {
     log_value_ = computeGL(P.G, P.L);
     buf.forward(Bytes_in_WFBuffer);
     return log_value_;
   }

Member Data Documentation

◆ cur_d2Uat

valT cur_d2Uat

private

Definition at line 68 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), and JeeIOrbitalSoA< FT >::ratioGrad().

◆ cur_dUat

posT cur_dUat

private

Definition at line 69 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), and JeeIOrbitalSoA< FT >::ratioGrad().

◆ cur_Uat

valT cur_Uat

private

current values during PbyP

Definition at line 68 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), JeeIOrbitalSoA< FT >::ratio(), and JeeIOrbitalSoA< FT >::ratioGrad().

◆ d2Uat

Vector<valT> d2Uat

private

$d2Uat[i] = sum_(j) d2u_{i,j}$

Definition at line 66 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), JeeIOrbitalSoA< FT >::computeGL(), JeeIOrbitalSoA< FT >::copyFromBuffer(), JeeIOrbitalSoA< FT >::init(), JeeIOrbitalSoA< FT >::recompute(), and JeeIOrbitalSoA< FT >::registerData().

◆ dgrad_dalpha

std::vector<std::vector<PosType> > dgrad_dalpha

private

Definition at line 106 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), and JeeIOrbitalSoA< FT >::resizeWFOptVectors().

◆ dhess_dalpha

std::vector<std::vector<Tensor<RealType, 3> > > dhess_dalpha

private

Definition at line 107 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), and JeeIOrbitalSoA< FT >::resizeWFOptVectors().

◆ DiffVal

RealType DiffVal

private

diff value

Definition at line 58 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::ratio(), and JeeIOrbitalSoA< FT >::ratioGrad().

◆ Disp_jI_Compressed

gContainer_type Disp_jI_Compressed

private

Definition at line 92 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::computeU3(), JeeIOrbitalSoA< FT >::computeU3_engine(), and JeeIOrbitalSoA< FT >::init().

◆ Disp_jk_Compressed

gContainer_type Disp_jk_Compressed

private

compressed displacements

Definition at line 92 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::computeU3(), JeeIOrbitalSoA< FT >::computeU3_engine(), and JeeIOrbitalSoA< FT >::init().

◆ Disp_kI_Compressed

gContainer_type Disp_kI_Compressed

private

Definition at line 92 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::computeU3(), JeeIOrbitalSoA< FT >::computeU3_engine(), and JeeIOrbitalSoA< FT >::init().

◆ DistIndice_k

std::vector<int> DistIndice_k

private

Definition at line 90 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::computeU3(), JeeIOrbitalSoA< FT >::computeU3_engine(), and JeeIOrbitalSoA< FT >::init().

◆ DistjI_Compressed

aligned_vector<valT> DistjI_Compressed

private

Definition at line 89 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::computeU(), JeeIOrbitalSoA< FT >::computeU3(), JeeIOrbitalSoA< FT >::computeU3_engine(), and JeeIOrbitalSoA< FT >::init().

◆ Distjk_Compressed

aligned_vector<valT> Distjk_Compressed

private

compressed distances

Definition at line 89 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::computeU(), JeeIOrbitalSoA< FT >::computeU3(), JeeIOrbitalSoA< FT >::computeU3_engine(), and JeeIOrbitalSoA< FT >::init().

◆ DistkI_Compressed

aligned_vector<valT> DistkI_Compressed

private

Definition at line 89 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::computeU(), JeeIOrbitalSoA< FT >::computeU3(), JeeIOrbitalSoA< FT >::computeU3_engine(), and JeeIOrbitalSoA< FT >::init().

◆ dLogPsi

Vector<RealType> dLogPsi

private

Definition at line 98 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), JeeIOrbitalSoA< FT >::evaluateDerivRatios(), and JeeIOrbitalSoA< FT >::resizeWFOptVectors().

◆ du_dalpha

std::vector<std::vector<RealType> > du_dalpha

private

Definition at line 105 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), and JeeIOrbitalSoA< FT >::resizeWFOptVectors().

◆ dUat

gContainer_type dUat

private

Definition at line 64 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), JeeIOrbitalSoA< FT >::computeGL(), JeeIOrbitalSoA< FT >::copyFromBuffer(), JeeIOrbitalSoA< FT >::evalGrad(), JeeIOrbitalSoA< FT >::init(), JeeIOrbitalSoA< FT >::recompute(), and JeeIOrbitalSoA< FT >::registerData().

◆ dUat_temp

posT dUat_temp

private

Definition at line 69 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), and JeeIOrbitalSoA< FT >::recompute().

◆ ee_Table_ID_

const int ee_Table_ID_

private

table index for el-el

Definition at line 46 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), JeeIOrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), JeeIOrbitalSoA< FT >::evaluateDerivRatios(), JeeIOrbitalSoA< FT >::evaluateRatios(), JeeIOrbitalSoA< FT >::evaluateRatiosAlltoOne(), JeeIOrbitalSoA< FT >::ratio(), JeeIOrbitalSoA< FT >::ratioGrad(), and JeeIOrbitalSoA< FT >::recompute().

◆ eGroups

int eGroups

private

Definition at line 54 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::addFunc(), JeeIOrbitalSoA< FT >::build_compact_list(), JeeIOrbitalSoA< FT >::check_complete(), JeeIOrbitalSoA< FT >::checkOutVariables(), JeeIOrbitalSoA< FT >::computeU(), JeeIOrbitalSoA< FT >::computeU3(), JeeIOrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), JeeIOrbitalSoA< FT >::evaluateDerivRatios(), JeeIOrbitalSoA< FT >::evaluateRatiosAlltoOne(), JeeIOrbitalSoA< FT >::init(), and JeeIOrbitalSoA< FT >::makeClone().

◆ ei_Table_ID_

const int ei_Table_ID_

private

table index for i-el

Definition at line 48 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), JeeIOrbitalSoA< FT >::build_compact_list(), JeeIOrbitalSoA< FT >::evaluateDerivRatios(), JeeIOrbitalSoA< FT >::evaluateRatios(), JeeIOrbitalSoA< FT >::evaluateRatiosAlltoOne(), JeeIOrbitalSoA< FT >::ratio(), JeeIOrbitalSoA< FT >::ratioGrad(), and JeeIOrbitalSoA< FT >::recompute().

◆ elecs_inside

Array<std::vector<int>, 2> elecs_inside

private

the electrons around ions within the cutoff radius, grouped by species

Definition at line 80 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), JeeIOrbitalSoA< FT >::build_compact_list(), JeeIOrbitalSoA< FT >::computeU(), JeeIOrbitalSoA< FT >::computeU3(), JeeIOrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), JeeIOrbitalSoA< FT >::evaluateDerivRatios(), and JeeIOrbitalSoA< FT >::init().

◆ elecs_inside_displ

Array<std::vector<posT>, 2> elecs_inside_displ

private

Definition at line 82 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), JeeIOrbitalSoA< FT >::build_compact_list(), JeeIOrbitalSoA< FT >::computeU3(), JeeIOrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), and JeeIOrbitalSoA< FT >::init().

◆ elecs_inside_dist

Array<std::vector<valT>, 2> elecs_inside_dist

private

Definition at line 81 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), JeeIOrbitalSoA< FT >::build_compact_list(), JeeIOrbitalSoA< FT >::computeU(), JeeIOrbitalSoA< FT >::computeU3(), JeeIOrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), JeeIOrbitalSoA< FT >::evaluateDerivRatios(), and JeeIOrbitalSoA< FT >::init().

◆ F

Array<FT*, 3> F

private

container for the Jastrow functions

Definition at line 71 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::addFunc(), JeeIOrbitalSoA< FT >::check_complete(), JeeIOrbitalSoA< FT >::checkOutVariables(), JeeIOrbitalSoA< FT >::computeU(), JeeIOrbitalSoA< FT >::computeU3(), JeeIOrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), JeeIOrbitalSoA< FT >::evaluateDerivRatios(), JeeIOrbitalSoA< FT >::evaluateRatiosAlltoOne(), JeeIOrbitalSoA< FT >::init(), and JeeIOrbitalSoA< FT >::makeClone().

◆ gradLogPsi

Array<PosType, 2> gradLogPsi

private

Definition at line 99 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), and JeeIOrbitalSoA< FT >::resizeWFOptVectors().

◆ iGroups

int iGroups

private

Definition at line 54 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::check_complete(), JeeIOrbitalSoA< FT >::checkOutVariables(), JeeIOrbitalSoA< FT >::init(), and JeeIOrbitalSoA< FT >::makeClone().

◆ Ion_cutoff

std::vector<valT> Ion_cutoff

private

the cutoff for e-I pairs

Definition at line 78 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), JeeIOrbitalSoA< FT >::addFunc(), JeeIOrbitalSoA< FT >::build_compact_list(), JeeIOrbitalSoA< FT >::check_complete(), JeeIOrbitalSoA< FT >::computeU(), JeeIOrbitalSoA< FT >::computeU3(), JeeIOrbitalSoA< FT >::evaluateRatiosAlltoOne(), and JeeIOrbitalSoA< FT >::init().

◆ Ions

const ParticleSet& Ions

private

reference to the sources (ions)

Definition at line 56 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::addFunc(), JeeIOrbitalSoA< FT >::check_complete(), JeeIOrbitalSoA< FT >::computeU(), JeeIOrbitalSoA< FT >::computeU3(), JeeIOrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), JeeIOrbitalSoA< FT >::evaluateDerivRatios(), JeeIOrbitalSoA< FT >::evaluateRatiosAlltoOne(), JeeIOrbitalSoA< FT >::init(), and JeeIOrbitalSoA< FT >::makeClone().

◆ ions_nearby_new

std::vector<int> ions_nearby_new

private

Definition at line 84 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), JeeIOrbitalSoA< FT >::evaluateRatiosAlltoOne(), JeeIOrbitalSoA< FT >::init(), JeeIOrbitalSoA< FT >::ratio(), JeeIOrbitalSoA< FT >::ratioGrad(), and JeeIOrbitalSoA< FT >::recompute().

◆ ions_nearby_old

std::vector<int> ions_nearby_old

private

the ids of ions within the cutoff radius of an electron on which a move is proposed

Definition at line 84 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), JeeIOrbitalSoA< FT >::evaluateRatios(), and JeeIOrbitalSoA< FT >::init().

◆ J3Unique

std::map<std::string, std::unique_ptr<FT> > J3Unique

private

Definition at line 73 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::addFunc(), JeeIOrbitalSoA< FT >::checkOutVariables(), JeeIOrbitalSoA< FT >::extractOptimizableObjectRefs(), and JeeIOrbitalSoA< FT >::resizeWFOptVectors().

◆ J3UniqueIndex

std::map<FT*, int> J3UniqueIndex

private

Definition at line 75 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), and JeeIOrbitalSoA< FT >::resizeWFOptVectors().

◆ lapLogPsi

Array<RealType, 2> lapLogPsi

private

Definition at line 100 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), and JeeIOrbitalSoA< FT >::resizeWFOptVectors().

◆ mVGL

VectorSoaContainer<valT, 9> mVGL

private

work result buffer

Definition at line 94 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::computeU3_engine(), and JeeIOrbitalSoA< FT >::init().

◆ Nbuffer

size_t Nbuffer

private

work buffer size

Definition at line 87 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::computeU(), JeeIOrbitalSoA< FT >::computeU3(), and JeeIOrbitalSoA< FT >::init().

◆ Nelec

int Nelec

private

Definition at line 50 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), JeeIOrbitalSoA< FT >::computeGL(), JeeIOrbitalSoA< FT >::computeU3(), JeeIOrbitalSoA< FT >::copyFromBuffer(), JeeIOrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::init(), JeeIOrbitalSoA< FT >::recompute(), and JeeIOrbitalSoA< FT >::resizeWFOptVectors().

◆ Nelec_padded

size_t Nelec_padded

private

number of particles + padded

Definition at line 52 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::copyFromBuffer(), and JeeIOrbitalSoA< FT >::init().

◆ newd2Uk

Vector<valT> newd2Uk

private

Definition at line 66 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), JeeIOrbitalSoA< FT >::init(), JeeIOrbitalSoA< FT >::ratioGrad(), and JeeIOrbitalSoA< FT >::recompute().

◆ newdUk

gContainer_type newdUk

private

Definition at line 64 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), JeeIOrbitalSoA< FT >::init(), JeeIOrbitalSoA< FT >::ratioGrad(), and JeeIOrbitalSoA< FT >::recompute().

◆ newUk

Vector<valT> newUk

private

Definition at line 61 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), JeeIOrbitalSoA< FT >::init(), JeeIOrbitalSoA< FT >::ratioGrad(), and JeeIOrbitalSoA< FT >::recompute().

◆ Nion

int Nion

private

Definition at line 50 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::addFunc(), JeeIOrbitalSoA< FT >::build_compact_list(), JeeIOrbitalSoA< FT >::check_complete(), JeeIOrbitalSoA< FT >::computeU(), JeeIOrbitalSoA< FT >::computeU3(), JeeIOrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), JeeIOrbitalSoA< FT >::evaluateDerivRatios(), JeeIOrbitalSoA< FT >::evaluateRatiosAlltoOne(), and JeeIOrbitalSoA< FT >::init().

◆ oldd2Uk

Vector<valT> oldd2Uk

private

Definition at line 66 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), and JeeIOrbitalSoA< FT >::init().

◆ olddUk

gContainer_type olddUk

private

Definition at line 64 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), and JeeIOrbitalSoA< FT >::init().

◆ oldUk

Vector<valT> oldUk

private

Definition at line 61 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), and JeeIOrbitalSoA< FT >::init().

◆ Uat

Vector<valT> Uat

private

$Uat[i] = sum_(j) u_{i,j}$

Definition at line 61 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), JeeIOrbitalSoA< FT >::computeGL(), JeeIOrbitalSoA< FT >::copyFromBuffer(), JeeIOrbitalSoA< FT >::evaluateRatios(), JeeIOrbitalSoA< FT >::evaluateRatiosAlltoOne(), JeeIOrbitalSoA< FT >::init(), JeeIOrbitalSoA< FT >::ratio(), JeeIOrbitalSoA< FT >::ratioGrad(), JeeIOrbitalSoA< FT >::recompute(), and JeeIOrbitalSoA< FT >::registerData().

◆ VarOffset

Array<std::pair<int, int>, 3> VarOffset

private

Definition at line 97 of file JeeIOrbitalSoA.h.

Referenced by JeeIOrbitalSoA< FT >::checkOutVariables(), JeeIOrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), JeeIOrbitalSoA< FT >::evaluateDerivRatios(), and JeeIOrbitalSoA< FT >::makeClone().

◆ qmcplusplus::TwoBodyJastrow

class qmcplusplus::TwoBodyJastrow

template<class FT>
class qmcplusplus::TwoBodyJastrow< FT >

Specialization for two-body Jastrow function using multiple functors.

Each pair-type can have distinct function $u(r_{ij})$ . For electrons, distinct pair correlation functions are used for spins up-up/down-down and up-down/down-up.

Based on TwoBodyJastrow.h with these considerations

DistanceTable using SoA containers
support mixed precision: FT::real_type != OHMMS_PRECISION
loops over the groups: elminated PairID
support simd function
double the loop counts
Memory use is O(N).

Definition at line 56 of file TwoBodyJastrow.h.

Inheritance diagram for TwoBodyJastrow< FT >:

Collaboration diagram for TwoBodyJastrow< FT >:

Public Types
using	FuncType = FT
	alias FuncType More...

using	valT = typename FT::real_type
	type of each component U, dU, d2U; More...

using	posT = TinyVector< valT, DIM >
	element position type More...

using	DistRow = DistanceTable::DistRow
	use the same container More...

using	DisplRow = DistanceTable::DisplRow

using	GradDerivVec = ParticleAttrib< QTFull::GradType >

using	ValueDerivVec = ParticleAttrib< QTFull::ValueType >

Public Types inherited from WaveFunctionComponent
enum	{ ORB_PBYP_RATIO, ORB_PBYP_ALL, ORB_PBYP_PARTIAL, ORB_WALKER, ORB_ALLWALKER }
	enum for a update mode More...

using	Walker_t = ParticleSet::Walker_t

using	WFBufferType = Walker_t::WFBuffer_t

using	BufferType = Walker_t::Buffer_t

using	RealMatrix_t = OrbitalSetTraits< RealType >::ValueMatrix

using	ValueVector = OrbitalSetTraits< ValueType >::ValueVector

using	ValueMatrix = OrbitalSetTraits< ValueType >::ValueMatrix

using	GradMatrix = OrbitalSetTraits< ValueType >::GradMatrix

using	HessType = OrbitalSetTraits< ValueType >::HessType

using	HessVector = OrbitalSetTraits< ValueType >::HessVector

using	LogValue = std::complex< QTFull::RealType >

using	PsiValue = QTFull::ValueType

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
	TwoBodyJastrow (const std::string &obj_name, ParticleSet &p, bool use_offload)

	TwoBodyJastrow (const TwoBodyJastrow &rhs)=delete

	~TwoBodyJastrow () override

void	addFunc (int ia, int ib, std::unique_ptr< FT > j)
	add functor for (ia,ib) pair More...

void	checkSanity () const override
	Validate the internal consistency of the object. More...

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

void	acquireResource (ResourceCollection &collection, const RefVectorWithLeader< WaveFunctionComponent > &wfc_list) const override
	acquire a shared resource from a collection More...

void	releaseResource (ResourceCollection &collection, const RefVectorWithLeader< WaveFunctionComponent > &wfc_list) const override
	return a shared resource to a collection More...

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

bool	isOptimizable () const override
	if true, this contains optimizable components More...

void	extractOptimizableObjectRefs (UniqueOptObjRefs &opt_obj_refs) override
	extract underlying OptimizableObject references More...

void	checkOutVariables (const opt_variables_type &active) override
	check out optimizable variables More...

void	finalizeOptimization () override

std::unique_ptr< WaveFunctionComponent >	makeClone (ParticleSet &tqp) const override
	make clone More...

LogValue	evaluateLog (const ParticleSet &P, ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L) override
	evaluate the value of the WaveFunctionComponent from scratch More...

void	mw_evaluateLog (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const RefVector< ParticleSet::ParticleGradient > &G_list, const RefVector< ParticleSet::ParticleLaplacian > &L_list) const override
	evaluate from scratch the same type WaveFunctionComponent of multiple walkers More...

void	evaluateHessian (ParticleSet &P, HessVector &grad_grad_psi) override

void	recompute (const ParticleSet &P) override
	recompute internal data assuming distance table is fully ready More...

void	mw_recompute (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< bool > &recompute) const override

PsiValue	ratio (ParticleSet &P, int iat) override
	evaluate the ratio of the new to old WaveFunctionComponent value More...

void	mw_calcRatio (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios) const override

void	evaluateRatios (const VirtualParticleSet &VP, std::vector< ValueType > &ratios) override

void	evaluateRatiosAlltoOne (ParticleSet &P, std::vector< ValueType > &ratios) override

void	mw_evaluateRatios (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< const VirtualParticleSet > &vp_list, std::vector< std::vector< ValueType >> &ratios) const override

GradType	evalGrad (ParticleSet &P, int iat) override
	return the current gradient for the iat-th particle More...

PsiValue	ratioGrad (ParticleSet &P, int iat, GradType &grad_iat) override
	evaluate the ratio of the new to old WaveFunctionComponent value and the new gradient More...

void	mw_ratioGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, std::vector< GradType > &grad_new) const override

void	acceptMove (ParticleSet &P, int iat, bool safe_to_delay=false) override
	a move for iat-th particle is accepted. More...

void	mw_accept_rejectMove (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, const std::vector< bool > &isAccepted, bool safe_to_delay=false) const override
	moves of the iat-th particle on some walkers in a batch is accepted. More...

void	restore (int iat) override
	If a move for iat-th particle is rejected, restore to the content. More...

LogValue	evaluateGL (const ParticleSet &P, ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L, bool fromscratch=false) override
	compute G and L after the sweep More...

void	mw_evaluateGL (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const RefVector< ParticleSet::ParticleGradient > &G_list, const RefVector< ParticleSet::ParticleLaplacian > &L_list, bool fromscratch) const override
	evaluate gradients and laplacian of the same type WaveFunctionComponent of multiple walkers More...

void	registerData (ParticleSet &P, WFBufferType &buf) override
	For particle-by-particle move. More...

void	copyFromBuffer (ParticleSet &P, WFBufferType &buf) override
	For particle-by-particle move. More...

LogValue	updateBuffer (ParticleSet &P, WFBufferType &buf, bool fromscratch=false) override
	For particle-by-particle move. More...

RealType	ChiesaKEcorrection ()

RealType	KECorrection () override
	Return the Chiesa kinetic energy correction. More...

const std::vector< FT * > &	getPairFunctions () const

std::pair< int, int >	getComponentOffset (int index)

opt_variables_type &	getComponentVars ()

void	evaluateDerivatives (ParticleSet &P, const opt_variables_type &active, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi) override

void	evaluateDerivativesWF (ParticleSet &P, const opt_variables_type &active, Vector< ValueType > &dlogpsi) override

void	evaluateDerivRatios (const VirtualParticleSet &VP, const opt_variables_type &optvars, std::vector< ValueType > &ratios, Matrix< ValueType > &dratios) override

Public Member Functions inherited from WaveFunctionComponent
const LogValue &	get_log_value () const

	WaveFunctionComponent (const std::string &obj_name="")
	default constructor More...

virtual	~WaveFunctionComponent ()
	default destructor More...

const std::string &	getName () const
	return object name More...

PsiValue	getValue () const
	assembles the full value More...

virtual bool	isFermionic () const
	true, if this component is fermionic More...

virtual bool	isMultiDet () const
	true, if this component is multi-determinant More...

virtual void	registerTWFFastDerivWrapper (const ParticleSet &P, TWFFastDerivWrapper &twf) const
	Register the component with the TWFFastDerivWrapper wrapper. More...

virtual void	prepareGroup (ParticleSet &P, int ig)
	Prepare internal data for updating WFC correspond to a particle group It should be called before moving particles of a given group. More...

virtual void	mw_prepareGroup (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int ig) const

virtual GradType	evalGradWithSpin (ParticleSet &P, int iat, ComplexType &spingrad)
	return the current spin gradient for the iat-th particle Default implementation assumes that WaveFunctionComponent does not explicitly depend on Spin. More...

template<CoordsType CT>
void	mw_evalGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const int iat, TWFGrads< CT > &grads_now) const
	compute the current gradients for the iat-th particle of multiple walkers More...

virtual void	mw_evalGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< GradType > &grad_now) const
	compute the current gradients for the iat-th particle of multiple walkers More...

virtual GradType	evalGradSource (ParticleSet &P, ParticleSet &source, int iat)
	return the logarithmic gradient for the iat-th particle of the source particleset More...

virtual GradType	evalGradSource (ParticleSet &P, ParticleSet &source, int iat, TinyVector< ParticleSet::ParticleGradient, OHMMS_DIM > &grad_grad, TinyVector< ParticleSet::ParticleLaplacian, OHMMS_DIM > &lapl_grad)
	Adds the gradient w.r.t. More...

virtual PsiValue	ratioGradWithSpin (ParticleSet &P, int iat, GradType &grad_iat, ComplexType &spingrad_iat)
	evaluate the ratio of the new to old WaveFunctionComponent value and the new spin gradient Default implementation assumes that WaveFunctionComponent does not explicitly depend on Spin. More...

template<CoordsType CT>
void	mw_ratioGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, TWFGrads< CT > &grad_new) const

virtual void	mw_ratioGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, std::vector< GradType > &grad_new) const
	compute the ratio of the new to old WaveFunctionComponent value and the new gradient of multiple walkers More...

virtual void	completeUpdates ()
	complete all the delayed or asynchronous operations before leaving the p-by-p move region. More...

virtual void	mw_completeUpdates (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list) const
	complete all the delayed or asynchronous operations for all the walkers in a batch before leaving the p-by-p move region. More...

virtual void	mw_calcRatio (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios) const
	compute the ratio of the new to old WaveFunctionComponent value of multiple walkers More...

virtual void	evaluateDerivatives (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi)=0
	Compute the derivatives of both the log of the wavefunction and kinetic energy with respect to optimizable parameters. More...

virtual void	evaluateDerivativesWF (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi)
	Compute the derivatives of the log of the wavefunction with respect to optimizable parameters. More...

virtual void	evaluateGradDerivatives (const ParticleSet::ParticleGradient &G_in, std::vector< ValueType > &dgradlogpsi)
	Calculates the derivatives of $\nabla \textnormal{log} \psi_f$ with respect to the optimizable parameters, and the dot product of this is then performed with the passed-in G_in gradient vector. More...

virtual void	evaluateRatiosAlltoOne (ParticleSet &P, std::vector< ValueType > &ratios)
	evaluate the ratios of one virtual move with respect to all the particles More...

virtual void	evaluateRatios (const VirtualParticleSet &VP, std::vector< ValueType > &ratios)
	evaluate ratios to evaluate the non-local PP More...

virtual void	evaluateSpinorRatios (const VirtualParticleSet &VP, const std::pair< ValueVector, ValueVector > &spinor_multiplier, std::vector< ValueType > &ratios)
	Used by SOECPComponent for faster SOC evaluation. More...

virtual void	mw_evaluateRatios (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< const VirtualParticleSet > &vp_list, std::vector< std::vector< ValueType >> &ratios) const
	evaluate ratios to evaluate the non-local PP multiple walkers More...

virtual void	evaluateDerivRatios (const VirtualParticleSet &VP, const opt_variables_type &optvars, std::vector< ValueType > &ratios, Matrix< ValueType > &dratios)
	evaluate ratios to evaluate the non-local PP More...

virtual void	mw_evalGradWithSpin (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< GradType > &grad_now, std::vector< ComplexType > &spingrad_now) const
	compute the current gradients and spin gradients for the iat-th particle of multiple walkers More...

virtual void	mw_ratioGradWithSpin (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, std::vector< GradType > &grad_new, std::vector< ComplexType > &spingrad_new) const
	compute the ratio of the new to old WaveFunctionComponent value and the new gradient/spingradient of multiple walkers More...

Protected Attributes
const size_t	N
	number of particles More...

const size_t	NumGroups
	number of groups of the target particleset More...

const size_t	ndim
	number of spatial dimensions More...

const valT	lapfac
	laplacian prefactor More...

Protected Attributes inherited from WaveFunctionComponent
const std::string	my_name_
	Name of the object It is required to be different for objects of the same derived type like multiple J1. More...

LogValue	log_value_
	Current $\log\phi$ . More...

Private Member Functions
void	resizeInternalStorage ()
	initialize storage Uat,dUat, d2Uat More...

void	resizeWFOptVectors ()

QTFull::RealType	computeGL (ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L) const
	compute G and L from internally stored data More...


valT	computeU (const ParticleSet &P, int iat, const DistRow &dist)

void	computeU3 (const ParticleSet &P, int iat, const DistRow &dist, RealType restrict u, RealType restrict du, RealType *restrict d2u, bool triangle=false)
	intenal function to compute $\sum_j u(r_j), du/dr, d2u/dr2$ More...

posT	accumulateG (const valT *restrict du, const DisplRow &displ) const
	compute gradient More...

Private Attributes
const bool	use_offload_
	if true use offload More...

const size_t	N_padded
	number of particles + padded More...

Vector< int, OffloadPinnedAllocator< int > >	grp_ids
	the group_id of each particle More...

RealType	DiffVal
	diff value More...

RealType	KEcorr
	Correction. More...

Vector< valT, aligned_allocator< valT > >	Uat
	$Uat[i] = sum_(j) u_{i,j}$ More...

VectorSoaContainer< valT, DIM, aligned_allocator< valT > >	dUat
	$dUat[i] = sum_(j) du_{i,j}$ More...

Vector< valT, aligned_allocator< valT > >	d2Uat
	$d2Uat[i] = sum_(j) d2u_{i,j}$ More...

valT	cur_Uat

aligned_vector< valT >	cur_u

aligned_vector< valT >	cur_du

aligned_vector< valT >	cur_d2u

aligned_vector< valT >	old_u

aligned_vector< valT >	old_du

aligned_vector< valT >	old_d2u

aligned_vector< valT >	DistCompressed

aligned_vector< int >	DistIndice

std::map< std::string, std::unique_ptr< FT > >	J2Unique
	Uniquue J2 set for cleanup. More...

std::vector< FT * >	F
	Container for . treat every pointer as a reference. More...

const int	my_table_ID_
	e-e table ID More...

J2KECorrection< RealType, FT >	j2_ke_corr_helper

std::vector< std::pair< int, int > >	OffSet
	Map indices from subcomponent variables to component variables. More...

Vector< RealType >	dLogPsi

std::vector< GradDerivVec >	gradLogPsi

std::vector< ValueDerivVec >	lapLogPsi

ResourceHandle< TwoBodyJastrowMultiWalkerMem< RealType > >	mw_mem_handle_

Additional Inherited Members
Public Attributes inherited from WaveFunctionComponent
int	UpdateMode
	current update mode More...

opt_variables_type	myVars
	list of variables this WaveFunctionComponent handles More...

size_t	Bytes_in_WFBuffer
	Bytes in WFBuffer. More...

Member Typedef Documentation

◆ DisplRow

Definition at line 67 of file TwoBodyJastrow.h.

◆ DistRow

References qmcplusplus::ewaldref::DIM, VectorSoaContainer< T, D, Alloc >::free(), Vector< T, Alloc >::free(), RefVectorWithLeader< T >::getCastedElement(), RefVectorWithLeader< T >::getCastedLeader(), ResourceCollection::lendResource(), TwoBodyJastrow< FT >::mw_mem_handle_, and qmcplusplus::Units::force::N.

use the same container

Definition at line 66 of file TwoBodyJastrow.h.

◆ FuncType

using FuncType = FT

alias FuncType

Definition at line 60 of file TwoBodyJastrow.h.

◆ GradDerivVec

using GradDerivVec = ParticleAttrib<QTFull::GradType>

Definition at line 69 of file TwoBodyJastrow.h.

◆ posT

using posT = TinyVector<valT, DIM>

element position type

Definition at line 64 of file TwoBodyJastrow.h.

◆ valT

using valT = typename FT::real_type

type of each component U, dU, d2U;

Definition at line 62 of file TwoBodyJastrow.h.

◆ ValueDerivVec

using ValueDerivVec = ParticleAttrib<QTFull::ValueType>

Definition at line 70 of file TwoBodyJastrow.h.

Constructor & Destructor Documentation

◆ TwoBodyJastrow() [1/2]

TwoBodyJastrow	(	const std::string &	obj_name,
		ParticleSet &	p,
		bool	use_offload
	)

Definition at line 292 of file TwoBodyJastrow.cpp.

References TwoBodyJastrow< FT >::F, ParticleSet::first(), TwoBodyJastrow< FT >::grp_ids, TwoBodyJastrow< FT >::KEcorr, ParticleSet::last(), WaveFunctionComponent::my_name_, TwoBodyJastrow< FT >::N, TwoBodyJastrow< FT >::NumGroups, and TwoBodyJastrow< FT >::resizeInternalStorage().

     : WaveFunctionComponent(obj_name),
       N(p.getTotalNum()),
       NumGroups(p.groups()),
       ndim(p.getLattice().ndim),
       lapfac(ndim - RealType(1)),
       use_offload_(use_offload),
       N_padded(getAlignedSize<valT>(N)),
       my_table_ID_(p.addTable(p)),
       j2_ke_corr_helper(p, F)
 {
   if (my_name_.empty())
     throw std::runtime_error("TwoBodyJastrow object name cannot be empty!");
 
   F.resize(NumGroups * NumGroups, nullptr);
 
   // set up grp_ids
   grp_ids.resize(N);
   int count = 0;
   for (int ig = 0; ig < NumGroups; ig++)
     for (int j = p.first(ig); j < p.last(ig); j++)
       grp_ids[count++] = ig;
   assert(count == N);
   grp_ids.updateTo();
 
   resizeInternalStorage();
 
   KEcorr = 0.0;
 }

◆ TwoBodyJastrow() [2/2]

TwoBodyJastrow ( const TwoBodyJastrow< FT > & rhs )

delete

◆ ~TwoBodyJastrow()

~TwoBodyJastrow ( )

overridedefault

Member Function Documentation

◆ acceptMove()

void acceptMove	(	ParticleSet &	P,
		int	iat,
		bool	safe_to_delay = `false`
	)

overridevirtual

a move for iat-th particle is accepted.

Update the current content.

Parameters

P	target ParticleSet
iat	index of the particle whose new position was proposed
safe_to_delay	if true, delayed accept is safe.

Implements WaveFunctionComponent.

Definition at line 583 of file TwoBodyJastrow.cpp.

References TinyVector< T, D >::data(), ParticleSet::getDistTableAA(), DistanceTableAA::getTempDists(), and qmcplusplus::Units::force::N.

 {
   // get the old u, du, d2u
   const auto& d_table = P.getDistTableAA(my_table_ID_);
   computeU3(P, iat, d_table.getOldDists(), old_u.data(), old_du.data(), old_d2u.data());
   if (UpdateMode == ORB_PBYP_RATIO)
   { //ratio-only during the move; need to compute derivatives
     const auto& dist = d_table.getTempDists();
     computeU3(P, iat, dist, cur_u.data(), cur_du.data(), cur_d2u.data());
   }
 
   valT cur_d2Uat(0);
   const auto& new_dr = d_table.getTempDispls();
   const auto& old_dr = d_table.getOldDispls();
 #pragma omp simd reduction(+ : cur_d2Uat)
   for (int jat = 0; jat < N; jat++)
   {
     const valT du   = cur_u[jat] - old_u[jat];
     const valT newl = cur_d2u[jat] + lapfac * cur_du[jat];
     const valT dl   = old_d2u[jat] + lapfac * old_du[jat] - newl;
     Uat[jat] += du;
     d2Uat[jat] += dl;
     cur_d2Uat -= newl;
   }
   posT cur_dUat;
   for (int idim = 0; idim < ndim; ++idim)
   {
     const valT* restrict new_dX    = new_dr.data(idim);
     const valT* restrict old_dX    = old_dr.data(idim);
     const valT* restrict cur_du_pt = cur_du.data();
     const valT* restrict old_du_pt = old_du.data();
     valT* restrict save_g          = dUat.data(idim);
     valT cur_g                     = cur_dUat[idim];
 #pragma omp simd reduction(+ : cur_g) aligned(old_dX, new_dX, save_g, cur_du_pt, old_du_pt : QMC_SIMD_ALIGNMENT)
     for (int jat = 0; jat < N; jat++)
     {
       const valT newg = cur_du_pt[jat] * new_dX[jat];
       const valT dg   = newg - old_du_pt[jat] * old_dX[jat];
       save_g[jat] -= dg;
       cur_g += newg;
     }
     cur_dUat[idim] = cur_g;
   }
   log_value_ += Uat[iat] - cur_Uat;
   Uat[iat]   = cur_Uat;
   dUat(iat)  = cur_dUat;
   d2Uat[iat] = cur_d2Uat;
 }

◆ accumulateG()

TwoBodyJastrow< FT >::posT accumulateG	(	const valT *restrict	du,
		const DisplRow &	displ
	)		const

private

compute gradient

Definition at line 275 of file TwoBodyJastrow.cpp.

References VectorSoaContainer< T, D, Alloc >::data(), qmcplusplus::Units::force::N, and qmcplusplus::Units::time::s.

 {
   posT grad;
   for (int idim = 0; idim < ndim; ++idim)
   {
     const valT* restrict dX = displ.data(idim);
     valT s                  = valT();
 
 #pragma omp simd reduction(+ : s) aligned(du, dX : QMC_SIMD_ALIGNMENT)
     for (int jat = 0; jat < N; ++jat)
       s += du[jat] * dX[jat];
     grad[idim] = s;
   }
   return grad;
 }

◆ acquireResource()

void acquireResource	(	ResourceCollection &	collection,
		const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list
	)		const

overridevirtual

acquire a shared resource from a collection

Reimplemented from WaveFunctionComponent.

Definition at line 57 of file TwoBodyJastrow.cpp.

 {
   auto& wfc_leader          = wfc_list.getCastedLeader<TwoBodyJastrow<FT>>();
   wfc_leader.mw_mem_handle_ = collection.lendResource<TwoBodyJastrowMultiWalkerMem<RealType>>();
   const size_t nw           = wfc_list.size();
   auto& mw_allUat           = wfc_leader.mw_mem_handle_.getResource().mw_allUat;
   mw_allUat.resize(N_padded * (DIM + 2) * nw);
   for (size_t iw = 0; iw < nw; iw++)
   {
     // copy per walker Uat, dUat, d2Uat to shared buffer and attach buffer
     auto& wfc = wfc_list.getCastedElement<TwoBodyJastrow<FT>>(iw);
 
     Vector<valT, aligned_allocator<valT>> Uat_view(mw_allUat.data() + iw * N_padded, N);
     Uat_view = wfc.Uat;
     wfc.Uat.free();
     wfc.Uat.attachReference(mw_allUat.data() + iw * N_padded, N);
 
     VectorSoaContainer<valT, DIM, aligned_allocator<valT>> dUat_view(mw_allUat.data() + nw * N_padded +
                                                                          iw * N_padded * DIM,
                                                                      N, N_padded);
     dUat_view = wfc.dUat;
     wfc.dUat.free();
     wfc.dUat.attachReference(N, N_padded, mw_allUat.data() + nw * N_padded + iw * N_padded * DIM);
 
     Vector<valT, aligned_allocator<valT>> d2Uat_view(mw_allUat.data() + nw * N_padded * (DIM + 1) + iw * N_padded, N);
     d2Uat_view = wfc.d2Uat;
     wfc.d2Uat.free();
     wfc.d2Uat.attachReference(mw_allUat.data() + nw * N_padded * (DIM + 1) + iw * N_padded, N);
   }
   wfc_leader.mw_mem_handle_.getResource().mw_cur_allu.resize(N_padded * 3 * nw);
 }

◆ addFunc()

void addFunc	(	int	ia,
		int	ib,
		std::unique_ptr< FT >	j
	)

add functor for (ia,ib) pair

Definition at line 352 of file TwoBodyJastrow.cpp.

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

Referenced by qmcplusplus::TEST_CASE().

 {
   assert(ia < NumGroups);
   assert(ib < NumGroups);
   if (ia == ib)
   {
     if (ia == 0) //first time, assign everything
     {
       int ij = 0;
       for (int ig = 0; ig < NumGroups; ++ig)
         for (int jg = 0; jg < NumGroups; ++jg, ++ij)
           if (F[ij] == nullptr)
             F[ij] = j.get();
     }
     else
       F[ia * NumGroups + ib] = j.get();
   }
   else
   {
     // a very special case, 1 particle of each type (e.g. 1 up + 1 down)
     // uu/dd/etc. was prevented by the builder
     if (N == NumGroups)
       for (int ig = 0; ig < NumGroups; ++ig)
         F[ig * NumGroups + ig] = j.get();
     // generic case
     F[ia * NumGroups + ib] = j.get();
     F[ib * NumGroups + ia] = j.get();
   }
   std::stringstream aname;
   aname << ia << ib;
   J2Unique[aname.str()] = std::move(j);
 }

◆ checkOutVariables()

void checkOutVariables ( const opt_variables_type & active )

overridevirtual

check out optimizable variables

Reimplemented from WaveFunctionComponent.

Definition at line 130 of file TwoBodyJastrow.cpp.

Referenced by qmcplusplus::TEST_CASE().

 {
   myVars.clear();
   for (auto& [key, functor] : J2Unique)
   {
     functor->myVars.getIndex(active);
     myVars.insertFrom(functor->myVars);
   }
   // Remove inactive variables so the mappings are correct
   myVars.removeInactive();
 
   myVars.getIndex(active);
 
   const size_t NumVars = myVars.size();
   if (NumVars)
   {
     OffSet.resize(F.size());
 
     // Find first active variable for the starting offset
     int varoffset = -1;
     for (int i = 0; i < myVars.size(); i++)
     {
       varoffset = myVars.Index[i];
       if (varoffset != -1)
         break;
     }
 
     for (int i = 0; i < F.size(); ++i)
       if (F[i] && F[i]->myVars.Index.size())
       {
         OffSet[i].first  = F[i]->myVars.Index.front() - varoffset;
         OffSet[i].second = F[i]->myVars.Index.size() + OffSet[i].first;
       }
       else
         OffSet[i].first = OffSet[i].second = -1;
   }
 }

◆ checkSanity()

void checkSanity ( ) const

overridevirtual

Validate the internal consistency of the object.

Reimplemented from WaveFunctionComponent.

Definition at line 326 of file TwoBodyJastrow.cpp.

References qmcplusplus::app_warning().

 {
   if (std::any_of(F.begin(), F.end(), [](auto* ptr) { return ptr == nullptr; }))
     app_warning() << "Two-body Jastrow \"" << my_name_ << "\" doesn't cover all the particle pairs. "
                   << "Consider fusing multiple entries if they are of the same type for optimal code performance."
                   << std::endl;
 }

◆ ChiesaKEcorrection()

RealType ChiesaKEcorrection ( )

inline

Definition at line 246 of file TwoBodyJastrow.h.

References J2KECorrection< RT, FT >::computeKEcorr(), TwoBodyJastrow< FT >::j2_ke_corr_helper, and TwoBodyJastrow< FT >::KEcorr.

246 { return KEcorr = j2_ke_corr_helper.computeKEcorr(); }

qmcplusplus::J2KECorrection::computeKEcorr

RT computeKEcorr()

Definition: J2KECorrection.h:52

qmcplusplus::TwoBodyJastrow::j2_ke_corr_helper

J2KECorrection< RealType, FT > j2_ke_corr_helper

Definition: TwoBodyJastrow.h:115

qmcplusplus::TwoBodyJastrow::KEcorr

RealType KEcorr

Correction.

Definition: TwoBodyJastrow.h:96

◆ computeGL()

TwoBodyJastrow< FT >::QTFull::RealType computeGL	(	ParticleSet::ParticleGradient &	G,
		ParticleSet::ParticleLaplacian &	L
	)		const

private

compute G and L from internally stored data

Definition at line 771 of file TwoBodyJastrow.cpp.

References qmcplusplus::simd::accumulate_n(), and qmcplusplus::Units::force::N.

 {
   for (int iat = 0; iat < N; ++iat)
   {
     G[iat] += dUat[iat];
     L[iat] += d2Uat[iat];
   }
   return -0.5 * simd::accumulate_n(Uat.data(), N, QTFull::RealType());
 }

◆ computeU()

TwoBodyJastrow< FT >::valT computeU	(	const ParticleSet &	P,
		int	iat,
		const DistRow &	dist
	)

private

Definition at line 259 of file TwoBodyJastrow.cpp.

References Vector< T, Alloc >::data(), ParticleSet::first(), ParticleSet::GroupID, and ParticleSet::last().

 {
   valT curUat(0);
   const int igt = P.GroupID[iat] * NumGroups;
   for (int jg = 0; jg < NumGroups; ++jg)
     if (F[igt + jg])
     {
       const FuncType& f2(*F[igt + jg]);
       int iStart = P.first(jg);
       int iEnd   = P.last(jg);
       curUat += f2.evaluateV(iat, iStart, iEnd, dist.data(), DistCompressed.data());
     }
   return curUat;
 }

◆ computeU3()

void computeU3	(	const ParticleSet &	P,
		int	iat,
		const DistRow &	dist,
		RealType *restrict	u,
		RealType *restrict	du,
		RealType *restrict	d2u,
		bool	triangle = `false`
	)

private

intenal function to compute $\sum_j u(r_j), du/dr, d2u/dr2$

Parameters

P	particleset
iat	particle index
dist	starting distance
u	starting value
du	starting first deriv
d2u	starting second deriv

Definition at line 422 of file TwoBodyJastrow.cpp.

References BLAS::czero, Vector< T, Alloc >::data(), OMPstd::fill_n(), ParticleSet::first(), ParticleSet::GroupID, ParticleSet::last(), omptarget::min(), and qmcplusplus::Units::force::N.

 {
   const int jelmax = triangle ? iat : N;
   constexpr valT czero(0);
   std::fill_n(u, jelmax, czero);
   std::fill_n(du, jelmax, czero);
   std::fill_n(d2u, jelmax, czero);
 
   const int igt = P.GroupID[iat] * NumGroups;
   for (int jg = 0; jg < NumGroups; ++jg)
     if (F[igt + jg])
     {
       const FuncType& f2(*F[igt + jg]);
       int iStart = P.first(jg);
       int iEnd   = std::min(jelmax, P.last(jg));
       f2.evaluateVGL(iat, iStart, iEnd, dist.data(), u, du, d2u, DistCompressed.data(), DistIndice.data());
     }
   //u[iat]=czero;
   //du[iat]=czero;
   //d2u[iat]=czero;
 }

◆ copyFromBuffer()

void copyFromBuffer	(	ParticleSet &	P,
		WFBufferType &	buf
	)

overridevirtual

For particle-by-particle move.

Copy data or attach memory from a walker buffer to the objects of this class. The log value, P.G and P.L contribution from the objects of this class are also added.

Parameters

P	particle set
buf	Anonymous storage

Implements WaveFunctionComponent.

Definition at line 241 of file TwoBodyJastrow.cpp.

References qmcplusplus::ewaldref::DIM, PooledMemory< T_scalar, Alloc >::lendReference(), and qmcplusplus::Units::force::N.

 {
   Uat.attachReference(buf.lendReference<valT>(N), N);
   dUat.attachReference(N, N_padded, buf.lendReference<valT>(N_padded * DIM));
   d2Uat.attachReference(buf.lendReference<valT>(N), N);
 }

◆ createResource()

void createResource ( ResourceCollection & collection ) const

overridevirtual

initialize a shared resource and hand it to a collection

Reimplemented from WaveFunctionComponent.

Definition at line 51 of file TwoBodyJastrow.cpp.

References ResourceCollection::addResource().

 {
   collection.addResource(std::make_unique<TwoBodyJastrowMultiWalkerMem<RealType>>());
 }

◆ evalGrad()

TwoBodyJastrow< FT >::GradType evalGrad	(	ParticleSet &	P,
		int	iat
	)

overridevirtual

return the current gradient for the iat-th particle

Parameters

P	quantum particle set
iat	particle index

Returns: the gradient of the iat-th particle

Reimplemented from WaveFunctionComponent.

Definition at line 526 of file TwoBodyJastrow.cpp.

 {
   return GradType(dUat[iat]);
 }

◆ evaluateDerivatives()

void evaluateDerivatives	(	ParticleSet &	P,
		const opt_variables_type &	active,
		Vector< ValueType > &	dlogpsi,
		Vector< ValueType > &	dhpsioverpsi
	)

override

Definition at line 847 of file TwoBodyJastrow.cpp.

References qmcplusplus::Dot(), ParticleSet::G, VariableSet::recompute(), and qmcplusplus::Sum().

Referenced by qmcplusplus::TEST_CASE().

 {
   if (myVars.size() == 0)
     return;
 
   evaluateDerivativesWF(P, active, dlogpsi);
   bool recalculate(false);
   std::vector<bool> rcsingles(myVars.size(), false);
   for (int k = 0; k < myVars.size(); ++k)
   {
     int kk = myVars.where(k);
     if (kk < 0)
       continue;
     if (active.recompute(kk))
       recalculate = true;
     rcsingles[k] = true;
   }
   if (recalculate)
   {
     for (int k = 0; k < myVars.size(); ++k)
     {
       int kk = myVars.where(k);
       if (kk < 0)
         continue;
       if (rcsingles[k])
       {
         dhpsioverpsi[kk] = -RealType(0.5) * ValueType(Sum(lapLogPsi[k])) - ValueType(Dot(P.G, gradLogPsi[k]));
       }
     }
   }
 }

◆ evaluateDerivativesWF()

void evaluateDerivativesWF	(	ParticleSet &	P,
		const opt_variables_type &	active,
		Vector< ValueType > &	dlogpsi
	)

override

precomputed recalculation switch

Definition at line 883 of file TwoBodyJastrow.cpp.

References BLAS::cone, ParticleSet::getDistTableAA(), ParticleSet::GroupID, ParticleSet::groups(), qmcplusplus::n, and VariableSet::recompute().

Referenced by qmcplusplus::TEST_CASE().

 {
   if (myVars.size() == 0)
     return;
 
   resizeWFOptVectors();
 
   bool recalculate(false);
   std::vector<bool> rcsingles(myVars.size(), false);
   for (int k = 0; k < myVars.size(); ++k)
   {
     int kk = myVars.where(k);
     if (kk < 0)
       continue;
     if (active.recompute(kk))
       recalculate = true;
     rcsingles[k] = true;
   }
   if (recalculate)
   {
     ///precomputed recalculation switch
     std::vector<bool> RecalcSwitch(F.size(), false);
     for (int i = 0; i < F.size(); ++i)
     {
       if (OffSet[i].first < 0)
       {
         // nothing to optimize
         RecalcSwitch[i] = false;
       }
       else
       {
         bool recalcFunc(false);
         for (int rcs = OffSet[i].first; rcs < OffSet[i].second; rcs++)
           if (rcsingles[rcs] == true)
             recalcFunc = true;
         RecalcSwitch[i] = recalcFunc;
       }
     }
     dLogPsi              = 0.0;
     const size_t NumVars = myVars.size();
     for (int p = 0; p < NumVars; ++p)
     {
       gradLogPsi[p] = 0.0;
       lapLogPsi[p]  = 0.0;
     }
     std::vector<TinyVector<RealType, 3>> derivs(NumVars);
     const auto& d_table = P.getDistTableAA(my_table_ID_);
     constexpr RealType cone(1);
     const size_t n  = d_table.sources();
     const size_t ng = P.groups();
     for (size_t i = 1; i < n; ++i)
     {
       const size_t ig   = P.GroupID[i] * ng;
       const auto& dist  = d_table.getDistRow(i);
       const auto& displ = d_table.getDisplRow(i);
       for (size_t j = 0; j < i; ++j)
       {
         const size_t ptype = ig + P.GroupID[j];
         if (RecalcSwitch[ptype])
         {
           std::fill(derivs.begin(), derivs.end(), 0.0);
           if (!F[ptype]->evaluateDerivatives(dist[j], derivs))
             continue;
           RealType rinv(cone / dist[j]);
           PosType dr(displ[j]);
           if (ndim < 3)
             dr[2] = 0;
           for (int p = OffSet[ptype].first, ip = 0; p < OffSet[ptype].second; ++p, ++ip)
           {
             RealType dudr(rinv * derivs[ip][1]);
             RealType lap(derivs[ip][2] + lapfac * dudr);
             PosType gr(dudr * dr);
             dLogPsi[p] -= derivs[ip][0];
             gradLogPsi[p][i] += gr;
             gradLogPsi[p][j] -= gr;
             lapLogPsi[p][i] -= lap;
             lapLogPsi[p][j] -= lap;
           }
         }
       }
     }
     for (int k = 0; k < myVars.size(); ++k)
     {
       int kk = myVars.where(k);
       if (kk < 0)
         continue;
       if (rcsingles[k])
       {
         dlogpsi[kk] = dLogPsi[k];
       }
       //optVars.setDeriv(p,dLogPsi[ip],-0.5*Sum(lapLogPsi[ip])-Dot(P.G,gradLogPsi[ip]));
     }
   }
 }

◆ evaluateDerivRatios()

void evaluateDerivRatios	(	const VirtualParticleSet &	VP,
		const opt_variables_type &	optvars,
		std::vector< ValueType > &	ratios,
		Matrix< ValueType > &	dratios
	)

override

precomputed recalculation switch

Definition at line 981 of file TwoBodyJastrow.cpp.

References DistanceTableAA::getDistRow(), ParticleSet::getDistTableAA(), ParticleSet::getDistTableAB(), VirtualParticleSet::getRefPS(), VirtualParticleSet::getTotalNum(), ParticleSet::GroupID, ParticleSet::groups(), qmcplusplus::n, VariableSet::recompute(), and VirtualParticleSet::refPtcl.

 {
   evaluateRatios(VP, ratios);
   if (myVars.size() == 0)
     return;
 
   bool recalculate(false);
   std::vector<bool> rcsingles(myVars.size(), false);
   for (int k = 0; k < myVars.size(); ++k)
   {
     int kk = myVars.where(k);
     if (kk < 0)
       continue;
     if (optvars.recompute(kk))
       recalculate = true;
     rcsingles[k] = true;
   }
 
   if (recalculate)
   {
     ///precomputed recalculation switch
     std::vector<bool> RecalcSwitch(F.size(), false);
     for (int i = 0; i < F.size(); ++i)
     {
       if (OffSet[i].first < 0)
       {
         // nothing to optimize
         RecalcSwitch[i] = false;
       }
       else
       {
         bool recalcFunc(false);
         for (int rcs = OffSet[i].first; rcs < OffSet[i].second; rcs++)
           if (rcsingles[rcs] == true)
             recalcFunc = true;
         RecalcSwitch[i] = recalcFunc;
       }
     }
     const size_t NumVars = myVars.size();
     std::vector<RealType> derivs_ref(NumVars);
     std::vector<RealType> derivs(NumVars);
     const auto& d_table = VP.getDistTableAB(my_table_ID_);
     const size_t n      = d_table.sources();
     const size_t nt     = VP.getTotalNum();
     for (size_t i = 0; i < n; ++i)
     {
       if (i == VP.refPtcl)
         continue;
       const size_t ptype = VP.getRefPS().GroupID[i] * VP.getRefPS().groups() + VP.getRefPS().GroupID[VP.refPtcl];
       if (!RecalcSwitch[ptype])
         continue;
       const auto dist_ref = i < VP.refPtcl ? VP.getRefPS().getDistTableAA(my_table_ID_).getDistRow(VP.refPtcl)[i]
                                            : VP.getRefPS().getDistTableAA(my_table_ID_).getDistRow(i)[VP.refPtcl];
       //first calculate the old derivatives VP.refPtcl.
       std::fill(derivs_ref.begin(), derivs_ref.end(), 0.0);
       F[ptype]->evaluateDerivatives(dist_ref, derivs_ref);
       for (size_t j = 0; j < nt; ++j)
       {
         std::fill(derivs.begin(), derivs.end(), 0.0);
         F[ptype]->evaluateDerivatives(d_table.getDistRow(j)[i], derivs);
         for (int ip = 0, p = F[ptype]->myVars.Index.front(); ip < F[ptype]->myVars.Index.size(); ++ip, ++p)
           dratios[j][p] += derivs_ref[ip] - derivs[ip];
       }
     }
   }
 }

◆ evaluateGL()

WaveFunctionComponent::LogValue evaluateGL	(	const ParticleSet &	P,
		ParticleSet::ParticleGradient &	G,
		ParticleSet::ParticleLaplacian &	L,
		bool	fromscratch = `false`
	)

overridevirtual

compute G and L after the sweep

Reimplemented from WaveFunctionComponent.

Definition at line 783 of file TwoBodyJastrow.cpp.

 {
   return log_value_ = computeGL(G, L);
 }

◆ evaluateHessian()

void evaluateHessian	(	ParticleSet &	P,
		HessVector &	grad_grad_psi
	)

overridevirtual

Reimplemented from WaveFunctionComponent.

Definition at line 813 of file TwoBodyJastrow.cpp.

References Tensor< T, D >::diagonal(), ParticleSet::getDistTableAA(), ParticleSet::GroupID, qmcplusplus::Units::force::N, and qmcplusplus::outerProduct().

 {
   if (ndim < 3)
     throw std::runtime_error("double check! See 2d jastrow test.");
   log_value_ = 0.0;
   const auto& d_ee(P.getDistTableAA(my_table_ID_));
   valT dudr, d2udr2;
 
   Tensor<valT, DIM> ident;
   grad_grad_psi = 0.0;
   ident.diagonal(1.0);
 
   for (int i = 1; i < N; ++i)
   {
     const auto& dist  = d_ee.getDistRow(i);
     const auto& displ = d_ee.getDisplRow(i);
     auto ig           = P.GroupID[i];
     const int igt     = ig * NumGroups;
     for (int j = 0; j < i; ++j)
     {
       auto r    = dist[j];
       auto rinv = 1.0 / r;
       auto dr   = displ[j];
       auto jg   = P.GroupID[j];
       auto uij  = F[igt + jg]->evaluate(r, dudr, d2udr2);
       log_value_ -= uij;
       auto hess = rinv * rinv * outerProduct(dr, dr) * (d2udr2 - dudr * rinv) + ident * dudr * rinv;
       grad_grad_psi[i] -= hess;
       grad_grad_psi[j] -= hess;
     }
   }
 }

◆ evaluateLog()

TwoBodyJastrow< FT >::LogValue evaluateLog	(	const ParticleSet &	P,
		ParticleSet::ParticleGradient &	G,
		ParticleSet::ParticleLaplacian &	L
	)

overridevirtual

evaluate the value of the WaveFunctionComponent from scratch

Parameters

[in]	P	active ParticleSet
[out]	G	Gradients, $\nabla\ln\Psi$
[out]	L	Laplacians, $\nabla^2\ln\Psi$

Returns: the log value

Mainly for walker-by-walker move. The initial stage of particle-by-particle move also uses this. causes complete state update in WFC's

Implements WaveFunctionComponent.

Definition at line 737 of file TwoBodyJastrow.cpp.

 {
   recompute(P);
   return log_value_ = computeGL(G, L);
 }

◆ evaluateRatios()

void evaluateRatios	(	const VirtualParticleSet &	VP,
		std::vector< ValueType > &	ratios
	)

override

Definition at line 169 of file TwoBodyJastrow.cpp.

References qmcplusplus::exp(), DistanceTableAB::getDistRow(), ParticleSet::getDistTableAB(), VirtualParticleSet::getRefPS(), and VirtualParticleSet::refPtcl.

 {
   for (int k = 0; k < ratios.size(); ++k)
     ratios[k] =
         std::exp(Uat[VP.refPtcl] - computeU(VP.getRefPS(), VP.refPtcl, VP.getDistTableAB(my_table_ID_).getDistRow(k)));
 }

◆ evaluateRatiosAlltoOne()

void evaluateRatiosAlltoOne	(	ParticleSet &	P,
		std::vector< ValueType > &	ratios
	)

override

Definition at line 498 of file TwoBodyJastrow.cpp.

References qmcplusplus::exp(), ParticleSet::first(), ParticleSet::getDistTableAA(), DistanceTableAA::getTempDists(), and ParticleSet::last().

 {
   const auto& d_table = P.getDistTableAA(my_table_ID_);
   const auto& dist    = d_table.getTempDists();
 
   for (int ig = 0; ig < NumGroups; ++ig)
   {
     const int igt = ig * NumGroups;
     valT sumU(0);
     for (int jg = 0; jg < NumGroups; ++jg)
       if (F[igt + jg])
       {
         const FuncType& f2(*F[igt + jg]);
         int iStart = P.first(jg);
         int iEnd   = P.last(jg);
         sumU += f2.evaluateV(-1, iStart, iEnd, dist.data(), DistCompressed.data());
       }
 
     for (int i = P.first(ig); i < P.last(ig); ++i)
     {
       // remove self-interaction
       const valT Uself = F[igt + ig]->evaluate(dist[i]);
       ratios[i]        = std::exp(Uat[i] + Uself - sumU);
     }
   }
 }

◆ extractOptimizableObjectRefs()

void extractOptimizableObjectRefs ( UniqueOptObjRefs & opt_obj_refs )

overridevirtual

extract underlying OptimizableObject references

Parameters

opt_obj_refs aggregated list of optimizable object references

Reimplemented from WaveFunctionComponent.

Definition at line 123 of file TwoBodyJastrow.cpp.

References UniqueOptObjRefs::push_back().

Referenced by qmcplusplus::TEST_CASE().

 {
   for (auto& [key, functor] : J2Unique)
     opt_obj_refs.push_back(*functor);
 }

◆ finalizeOptimization()

void finalizeOptimization ( )

inlineoverridevirtual

Reimplemented from WaveFunctionComponent.

Definition at line 177 of file TwoBodyJastrow.h.

References J2KECorrection< RT, FT >::computeKEcorr(), TwoBodyJastrow< FT >::j2_ke_corr_helper, and TwoBodyJastrow< FT >::KEcorr.

177 { KEcorr = j2_ke_corr_helper.computeKEcorr(); }

qmcplusplus::J2KECorrection::computeKEcorr

RT computeKEcorr()

Definition: J2KECorrection.h:52

qmcplusplus::TwoBodyJastrow::j2_ke_corr_helper

J2KECorrection< RealType, FT > j2_ke_corr_helper

Definition: TwoBodyJastrow.h:115

qmcplusplus::TwoBodyJastrow::KEcorr

RealType KEcorr

Correction.

Definition: TwoBodyJastrow.h:96

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements WaveFunctionComponent.

Definition at line 170 of file TwoBodyJastrow.h.

170 { return "TwoBodyJastrow"; }

◆ getComponentOffset()

std::pair<int, int> getComponentOffset ( int index )

inline

Definition at line 253 of file TwoBodyJastrow.h.

References TwoBodyJastrow< FT >::OffSet.

Referenced by qmcplusplus::TEST_CASE().

253 { return OffSet.at(index); }

qmcplusplus::TwoBodyJastrow::OffSet

std::vector< std::pair< int, int > > OffSet

Map indices from subcomponent variables to component variables.

Definition: TwoBodyJastrow.h:118

◆ getComponentVars()

opt_variables_type& getComponentVars ( )

inline

Definition at line 255 of file TwoBodyJastrow.h.

References WaveFunctionComponent::myVars.

255 { return myVars; }

qmcplusplus::WaveFunctionComponent::myVars

opt_variables_type myVars

list of variables this WaveFunctionComponent handles

Definition: WaveFunctionComponent.h:90

◆ getPairFunctions()

const std::vector<FT*>& getPairFunctions ( ) const

inline

Definition at line 250 of file TwoBodyJastrow.h.

References TwoBodyJastrow< FT >::F.

Referenced by qmcplusplus::TEST_CASE().

250 { return F; }

qmcplusplus::TwoBodyJastrow::F

std::vector< FT * > F

Container for . treat every pointer as a reference.

Definition: TwoBodyJastrow.h:111

◆ isOptimizable()

bool isOptimizable ( ) const

inlineoverridevirtual

if true, this contains optimizable components

Reimplemented from WaveFunctionComponent.

Definition at line 171 of file TwoBodyJastrow.h.

171 { return true; }

◆ KECorrection()

RealType KECorrection ( )

inlineoverridevirtual

Return the Chiesa kinetic energy correction.

Reimplemented from WaveFunctionComponent.

Definition at line 248 of file TwoBodyJastrow.h.

References TwoBodyJastrow< FT >::KEcorr.

248 { return KEcorr; }

qmcplusplus::TwoBodyJastrow::KEcorr

RealType KEcorr

Correction.

Definition: TwoBodyJastrow.h:96

◆ makeClone()

std::unique_ptr< WaveFunctionComponent > makeClone ( ParticleSet & tqp ) const

overridevirtual

make clone

Parameters

tqp	target Quantum ParticleSet
deepcopy	if true, make a decopy

If not true, return a proxy class

Reimplemented from WaveFunctionComponent.

Definition at line 386 of file TwoBodyJastrow.cpp.

 {
   auto j2copy = std::make_unique<TwoBodyJastrow<FT>>(my_name_, tqp, use_offload_);
   std::map<const FT*, FT*> fcmap;
   for (int ig = 0; ig < NumGroups; ++ig)
     for (int jg = ig; jg < NumGroups; ++jg)
     {
       int ij = ig * NumGroups + jg;
       if (F[ij] == 0)
         continue;
       typename std::map<const FT*, FT*>::iterator fit = fcmap.find(F[ij]);
       if (fit == fcmap.end())
       {
         auto fc      = std::make_unique<FT>(*F[ij]);
         fcmap[F[ij]] = fc.get();
         j2copy->addFunc(ig, jg, std::move(fc));
       }
     }
   j2copy->KEcorr = KEcorr;
 
   j2copy->myVars.clear();
   j2copy->myVars.insertFrom(myVars);
   j2copy->OffSet = OffSet;
 
   return j2copy;
 }

◆ mw_accept_rejectMove()

void mw_accept_rejectMove	(	const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		const std::vector< bool > &	isAccepted,
		bool	safe_to_delay = `false`
	)		const

overridevirtual

moves of the iat-th particle on some walkers in a batch is accepted.

Update the current content. Note that all the lists only include accepted walkers.

Parameters

wfc_list	the list of WaveFunctionComponent pointers of the same component in a walker batch
p_list	the list of ParticleSet pointers in a walker batch
iat	particle index
safe_to_delay	if true, delayed accept is safe.

Reimplemented from WaveFunctionComponent.

Definition at line 633 of file TwoBodyJastrow.cpp.

References RefVectorWithLeader< T >::getCastedElement(), RefVectorWithLeader< T >::getCastedLeader(), RefVectorWithLeader< T >::getLeader(), WaveFunctionComponent::log_value_, WaveFunctionComponent::mw_accept_rejectMove(), and TwoBodyJastrow< FT >::N.

 {
   if (!use_offload_)
   {
     WaveFunctionComponent::mw_accept_rejectMove(wfc_list, p_list, iat, isAccepted, safe_to_delay);
     return;
   }
 
   assert(this == &wfc_list.getLeader());
   auto& wfc_leader      = wfc_list.getCastedLeader<TwoBodyJastrow<FT>>();
   auto& p_leader        = p_list.getLeader();
   const auto& dt_leader = p_leader.getDistTableAA(my_table_ID_);
   const int nw          = wfc_list.size();
 
   auto& mw_vgl = wfc_leader.mw_mem_handle_.getResource().mw_vgl;
 
   auto& mw_allUat   = wfc_leader.mw_mem_handle_.getResource().mw_allUat;
   auto& mw_cur_allu = wfc_leader.mw_mem_handle_.getResource().mw_cur_allu;
 
   for (int iw = 0; iw < nw; iw++)
   {
     auto& wfc = wfc_list.getCastedElement<TwoBodyJastrow<FT>>(iw);
     wfc.log_value_ += wfc.Uat[iat] - mw_vgl[iw][0];
   }
 
   // this call may go asynchronous, then need to wait at mw_calcRatio mw_ratioGrad and mw_completeUpdates
   FT::mw_updateVGL(iat, isAccepted, NumGroups, F.data() + p_leader.GroupID[iat] * NumGroups, wfc_leader.N,
                    grp_ids.data(), nw, mw_vgl.data(), N_padded, dt_leader.getMultiWalkerTempDataPtr(), mw_allUat.data(),
                    mw_cur_allu.data(), wfc_leader.mw_mem_handle_.getResource().mw_update_buffer);
 }

◆ mw_calcRatio()

void mw_calcRatio	(	const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		std::vector< PsiValue > &	ratios
	)		const

override

Definition at line 460 of file TwoBodyJastrow.cpp.

References TwoBodyJastrow< FT >::cur_Uat, qmcplusplus::ewaldref::DIM, qmcplusplus::exp(), RefVectorWithLeader< T >::getCastedElement(), RefVectorWithLeader< T >::getCastedLeader(), RefVectorWithLeader< T >::getLeader(), WaveFunctionComponent::mw_calcRatio(), and TwoBodyJastrow< FT >::N.

 {
   if (!use_offload_)
   {
     WaveFunctionComponent::mw_calcRatio(wfc_list, p_list, iat, ratios);
     return;
   }
 
   //right now. Directly use FT::mw_evaluateVGL implementation.
   assert(this == &wfc_list.getLeader());
   auto& wfc_leader      = wfc_list.getCastedLeader<TwoBodyJastrow<FT>>();
   auto& p_leader        = p_list.getLeader();
   const auto& dt_leader = p_leader.getDistTableAA(my_table_ID_);
   const int nw          = wfc_list.size();
 
   auto& mw_vgl = wfc_leader.mw_mem_handle_.getResource().mw_vgl;
   mw_vgl.resize(nw, DIM + 2);
 
   auto& mw_allUat   = wfc_leader.mw_mem_handle_.getResource().mw_allUat;
   auto& mw_cur_allu = wfc_leader.mw_mem_handle_.getResource().mw_cur_allu;
 
   FT::mw_evaluateVGL(iat, NumGroups, F.data() + p_leader.GroupID[iat] * NumGroups, wfc_leader.N, grp_ids.data(), nw,
                      mw_vgl.data(), N_padded, dt_leader.getMultiWalkerTempDataPtr(), mw_cur_allu.data(),
                      wfc_leader.mw_mem_handle_.getResource().mw_ratiograd_buffer);
 
   for (int iw = 0; iw < nw; iw++)
   {
     auto& wfc   = wfc_list.getCastedElement<TwoBodyJastrow<FT>>(iw);
     wfc.cur_Uat = mw_vgl[iw][0];
     ratios[iw]  = std::exp(static_cast<PsiValue>(wfc.Uat[iat] - wfc.cur_Uat));
   }
 }

◆ mw_evaluateGL()

void mw_evaluateGL	(	const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		const RefVector< ParticleSet::ParticleGradient > &	G_list,
		const RefVector< ParticleSet::ParticleLaplacian > &	L_list,
		bool	fromscratch
	)		const

overridevirtual

evaluate gradients and laplacian of the same type WaveFunctionComponent of multiple walkers

Parameters

wfc_list	the list of WaveFunctionComponent pointers of the same component in a walker batch
p_list	the list of ParticleSet pointers in a walker batch
G_list	the list of Gradients pointers in a walker batch, $\nabla\ln\Psi$
L_list	the list of Laplacians pointers in a walker batch, $\nabla^2\ln\Psi$
fromscratch	if true and this WFC is sensitive to numerical error accumulation, all the internal data are recomputed from scratch.

Reimplemented from WaveFunctionComponent.

Definition at line 792 of file TwoBodyJastrow.cpp.

References RefVectorWithLeader< T >::getCastedElement(), RefVectorWithLeader< T >::getLeader(), WaveFunctionComponent::log_value_, and WaveFunctionComponent::mw_evaluateGL().

 {
   if (!use_offload_)
   {
     WaveFunctionComponent::mw_evaluateGL(wfc_list, p_list, G_list, L_list, fromscratch);
     return;
   }
 
   assert(this == &wfc_list.getLeader());
   for (int iw = 0; iw < wfc_list.size(); iw++)
   {
     auto& wfc      = wfc_list.getCastedElement<TwoBodyJastrow<FT>>(iw);
     wfc.log_value_ = wfc.computeGL(G_list[iw], L_list[iw]);
   }
 }

◆ mw_evaluateLog()

void mw_evaluateLog	(	const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		const RefVector< ParticleSet::ParticleGradient > &	G_list,
		const RefVector< ParticleSet::ParticleLaplacian > &	L_list
	)		const

overridevirtual

evaluate from scratch the same type WaveFunctionComponent of multiple walkers

Parameters

wfc_list	the list of WaveFunctionComponent pointers of the same component in a walker batch
p_list	the list of ParticleSet pointers in a walker batch
G_list	the list of Gradients pointers in a walker batch, $\nabla\ln\Psi$
L_list	the list of Laplacians pointers in a walker batch, $\nabla^2\ln\Psi$
values	the log WF values of walkers in a batch

Reimplemented from WaveFunctionComponent.

Definition at line 746 of file TwoBodyJastrow.cpp.

References RefVectorWithLeader< T >::getCastedElement(), RefVectorWithLeader< T >::getLeader(), WaveFunctionComponent::log_value_, and WaveFunctionComponent::mw_evaluateLog().

 {
   if (!use_offload_)
   {
     WaveFunctionComponent::mw_evaluateLog(wfc_list, p_list, G_list, L_list);
     return;
   }
 
   assert(this == &wfc_list.getLeader());
   const std::vector<bool> recompute_all(wfc_list.size(), true);
   mw_recompute(wfc_list, p_list, recompute_all);
 
   for (int iw = 0; iw < wfc_list.size(); iw++)
   {
     auto& wfc      = wfc_list.getCastedElement<TwoBodyJastrow<FT>>(iw);
     wfc.log_value_ = wfc.computeGL(G_list[iw], L_list[iw]);
   }
 }

◆ mw_evaluateRatios()

void mw_evaluateRatios	(	const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list,
		const RefVectorWithLeader< const VirtualParticleSet > &	vp_list,
		std::vector< std::vector< ValueType >> &	ratios
	)		const

override

Definition at line 177 of file TwoBodyJastrow.cpp.

References qmcplusplus::exp(), RefVectorWithLeader< T >::getCastedElement(), RefVectorWithLeader< T >::getCastedLeader(), RefVectorWithLeader< T >::getLeader(), VirtualParticleSet::getTotalNum(), WaveFunctionComponent::mw_evaluateRatios(), and TwoBodyJastrow< FT >::mw_mem_handle_.

 {
   if (!use_offload_)
   {
     WaveFunctionComponent::mw_evaluateRatios(wfc_list, vp_list, ratios);
     return;
   }
 
   // add early return to prevent from accessing vp_list[0]
   if (wfc_list.size() == 0)
     return;
   auto& wfc_leader        = wfc_list.getCastedLeader<TwoBodyJastrow<FT>>();
   auto& vp_leader         = vp_list.getLeader();
   const auto& mw_refPctls = vp_leader.getMultiWalkerRefPctls();
   auto& mw_vals           = wfc_leader.mw_mem_handle_.getResource().mw_vals;
   const int nw            = wfc_list.size();
 
   const size_t nVPs = mw_refPctls.size();
   mw_vals.resize(nVPs);
 
   // need to access the spin group of refPtcl. vp_leader doesn't necessary be a member of the list.
   // for this reason, refPtcl must be access from [0].
   const int igt = vp_leader.getRefPS().getGroupID(vp_list[0].refPtcl);
   const auto& dt_leader(vp_leader.getDistTableAB(wfc_leader.my_table_ID_));
 
   FT::mw_evaluateV(NumGroups, F.data() + igt * NumGroups, wfc_leader.N, grp_ids.data(), nVPs, mw_refPctls.data(),
                    dt_leader.getMultiWalkerDataPtr(), dt_leader.getPerTargetPctlStrideSize(), mw_vals.data(),
                    wfc_leader.mw_mem_handle_.getResource().transfer_buffer);
 
   size_t ivp = 0;
   for (int iw = 0; iw < nw; ++iw)
   {
     const VirtualParticleSet& vp = vp_list[iw];
     const auto& wfc              = wfc_list.getCastedElement<TwoBodyJastrow<FT>>(iw);
     for (int k = 0; k < vp.getTotalNum(); ++k, ivp++)
       ratios[iw][k] = std::exp(wfc.Uat[mw_refPctls[ivp]] - mw_vals[ivp]);
   }
   assert(ivp == nVPs);
 }

◆ mw_ratioGrad()

void mw_ratioGrad	(	const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		std::vector< PsiValue > &	ratios,
		std::vector< GradType > &	grad_new
	)		const

override

Definition at line 544 of file TwoBodyJastrow.cpp.

References TwoBodyJastrow< FT >::cur_Uat, qmcplusplus::ewaldref::DIM, qmcplusplus::exp(), RefVectorWithLeader< T >::getCastedElement(), RefVectorWithLeader< T >::getCastedLeader(), RefVectorWithLeader< T >::getLeader(), WaveFunctionComponent::mw_ratioGrad(), and TwoBodyJastrow< FT >::N.

 {
   if (!use_offload_)
   {
     WaveFunctionComponent::mw_ratioGrad(wfc_list, p_list, iat, ratios, grad_new);
     return;
   }
 
   assert(this == &wfc_list.getLeader());
   auto& wfc_leader      = wfc_list.getCastedLeader<TwoBodyJastrow<FT>>();
   auto& p_leader        = p_list.getLeader();
   const auto& dt_leader = p_leader.getDistTableAA(my_table_ID_);
   const int nw          = wfc_list.size();
 
   auto& mw_vgl = wfc_leader.mw_mem_handle_.getResource().mw_vgl;
   mw_vgl.resize(nw, DIM + 2);
 
   auto& mw_allUat   = wfc_leader.mw_mem_handle_.getResource().mw_allUat;
   auto& mw_cur_allu = wfc_leader.mw_mem_handle_.getResource().mw_cur_allu;
 
   FT::mw_evaluateVGL(iat, NumGroups, F.data() + p_leader.GroupID[iat] * NumGroups, wfc_leader.N, grp_ids.data(), nw,
                      mw_vgl.data(), N_padded, dt_leader.getMultiWalkerTempDataPtr(), mw_cur_allu.data(),
                      wfc_leader.mw_mem_handle_.getResource().mw_ratiograd_buffer);
 
   for (int iw = 0; iw < nw; iw++)
   {
     auto& wfc   = wfc_list.getCastedElement<TwoBodyJastrow<FT>>(iw);
     wfc.cur_Uat = mw_vgl[iw][0];
     ratios[iw]  = std::exp(static_cast<PsiValue>(wfc.Uat[iat] - wfc.cur_Uat));
     for (int idim = 0; idim < ndim; idim++)
       grad_new[iw][idim] += mw_vgl[iw][idim + 1];
   }
 }

◆ mw_recompute()

void mw_recompute	(	const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		const std::vector< bool > &	recompute
	)		const

overridevirtual

Reimplemented from WaveFunctionComponent.

Definition at line 718 of file TwoBodyJastrow.cpp.

References RefVectorWithLeader< T >::getCastedLeader(), and WaveFunctionComponent::mw_recompute().

 {
   if (!use_offload_)
   {
     WaveFunctionComponent::mw_recompute(wfc_list, p_list, recompute);
     return;
   }
 
   auto& wfc_leader = wfc_list.getCastedLeader<TwoBodyJastrow<FT>>();
   assert(this == &wfc_leader);
   for (int iw = 0; iw < wfc_list.size(); iw++)
     if (recompute[iw])
       wfc_list[iw].recompute(p_list[iw]);
   wfc_leader.mw_mem_handle_.getResource().mw_allUat.updateTo();
 }

◆ ratio()

TwoBodyJastrow< FT >::PsiValue ratio	(	ParticleSet &	P,
		int	iat
	)

overridevirtual

evaluate the ratio of the new to old WaveFunctionComponent value

Parameters

P	the active ParticleSet
iat	the index of a particle

Returns: $\psi( \{ {\bf R}^{'} \} )/ \psi( \{ {\bf R}\})$

Specialized for particle-by-particle move

Implements WaveFunctionComponent.

Definition at line 451 of file TwoBodyJastrow.cpp.

References qmcplusplus::exp(), ParticleSet::getDistTableAA(), and DistanceTableAA::getTempDists().

 {
   //only ratio, ready to compute it again
   UpdateMode = ORB_PBYP_RATIO;
   cur_Uat    = computeU(P, iat, P.getDistTableAA(my_table_ID_).getTempDists());
   return std::exp(static_cast<PsiValue>(Uat[iat] - cur_Uat));
 }

◆ ratioGrad()

TwoBodyJastrow< FT >::PsiValue ratioGrad	(	ParticleSet &	P,
		int	iat,
		GradType &	grad_iat
	)

overridevirtual

evaluate the ratio of the new to old WaveFunctionComponent value and the new gradient

Parameters

P	the active ParticleSet
iat	the index of a particle
grad_iat	Gradient for the active particle

Reimplemented from WaveFunctionComponent.

Definition at line 532 of file TwoBodyJastrow.cpp.

References qmcplusplus::simd::accumulate_n(), Vector< T, Alloc >::data(), qmcplusplus::exp(), ParticleSet::getDistTableAA(), DistanceTableAA::getTempDispls(), DistanceTableAA::getTempDists(), and qmcplusplus::Units::force::N.

 {
   UpdateMode = ORB_PBYP_PARTIAL;
 
   computeU3(P, iat, P.getDistTableAA(my_table_ID_).getTempDists(), cur_u.data(), cur_du.data(), cur_d2u.data());
   cur_Uat = simd::accumulate_n(cur_u.data(), N, valT());
   DiffVal = Uat[iat] - cur_Uat;
   grad_iat += accumulateG(cur_du.data(), P.getDistTableAA(my_table_ID_).getTempDispls());
   return std::exp(static_cast<PsiValue>(DiffVal));
 }

◆ recompute()

void recompute ( const ParticleSet & P )

overridevirtual

recompute internal data assuming distance table is fully ready

Reimplemented from WaveFunctionComponent.

Definition at line 669 of file TwoBodyJastrow.cpp.

References qmcplusplus::simd::accumulate_n(), ParticleSet::first(), ParticleSet::getDistTableAA(), ParticleSet::last(), and qmcplusplus::Units::time::s.

 {
   const auto& d_table = P.getDistTableAA(my_table_ID_);
   for (int ig = 0; ig < NumGroups; ++ig)
   {
     for (int iat = P.first(ig), last = P.last(ig); iat < last; ++iat)
     {
       computeU3(P, iat, d_table.getDistRow(iat), cur_u.data(), cur_du.data(), cur_d2u.data(), true);
       Uat[iat] = simd::accumulate_n(cur_u.data(), iat, valT());
       posT grad;
       valT lap(0);
       const valT* restrict u   = cur_u.data();
       const valT* restrict du  = cur_du.data();
       const valT* restrict d2u = cur_d2u.data();
       const auto& displ        = d_table.getDisplRow(iat);
 #pragma omp simd reduction(+ : lap) aligned(du, d2u : QMC_SIMD_ALIGNMENT)
       for (int jat = 0; jat < iat; ++jat)
         lap += d2u[jat] + lapfac * du[jat];
       for (int idim = 0; idim < ndim; ++idim)
       {
         const valT* restrict dX = displ.data(idim);
         valT s                  = valT();
 #pragma omp simd reduction(+ : s) aligned(du, dX : QMC_SIMD_ALIGNMENT)
         for (int jat = 0; jat < iat; ++jat)
           s += du[jat] * dX[jat];
         grad[idim] = s;
       }
       dUat(iat)  = grad;
       d2Uat[iat] = -lap;
 // add the contribution from the upper triangle
 #pragma omp simd aligned(u, du, d2u : QMC_SIMD_ALIGNMENT)
       for (int jat = 0; jat < iat; jat++)
       {
         Uat[jat] += u[jat];
         d2Uat[jat] -= d2u[jat] + lapfac * du[jat];
       }
       for (int idim = 0; idim < ndim; ++idim)
       {
         valT* restrict save_g   = dUat.data(idim);
         const valT* restrict dX = displ.data(idim);
 #pragma omp simd aligned(save_g, du, dX : QMC_SIMD_ALIGNMENT)
         for (int jat = 0; jat < iat; jat++)
           save_g[jat] -= du[jat] * dX[jat];
       }
     }
   }
 }

◆ registerData()

void registerData	(	ParticleSet &	P,
		WFBufferType &	buf
	)

overridevirtual

For particle-by-particle move.

Requests space in the buffer based on the data type sizes of the objects in this class.

Parameters

P	particle set
buf	Anonymous storage

Implements WaveFunctionComponent.

Definition at line 220 of file TwoBodyJastrow.cpp.

References PooledMemory< T_scalar, Alloc >::add(), PooledMemory< T_scalar, Alloc >::current(), and PooledMemory< T_scalar, Alloc >::forward().

 {
   if (Bytes_in_WFBuffer == 0)
   {
     Bytes_in_WFBuffer = buf.current();
     buf.add(Uat.begin(), Uat.end());
     buf.add(dUat.data(), dUat.end());
     buf.add(d2Uat.begin(), d2Uat.end());
     Bytes_in_WFBuffer = buf.current() - Bytes_in_WFBuffer;
     // free local space
     Uat.free();
     dUat.free();
     d2Uat.free();
   }
   else
   {
     buf.forward(Bytes_in_WFBuffer);
   }
 }

◆ releaseResource()

void releaseResource	(	ResourceCollection &	collection,
		const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list
	)		const

overridevirtual

return a shared resource to a collection

Reimplemented from WaveFunctionComponent.

Definition at line 91 of file TwoBodyJastrow.cpp.

References qmcplusplus::ewaldref::DIM, VectorSoaContainer< T, D, Alloc >::free(), Vector< T, Alloc >::free(), RefVectorWithLeader< T >::getCastedElement(), RefVectorWithLeader< T >::getCastedLeader(), qmcplusplus::Units::force::N, and ResourceCollection::takebackResource().

 {
   auto& wfc_leader = wfc_list.getCastedLeader<TwoBodyJastrow<FT>>();
   const size_t nw  = wfc_list.size();
   auto& mw_allUat  = wfc_leader.mw_mem_handle_.getResource().mw_allUat;
   for (size_t iw = 0; iw < nw; iw++)
   {
     // detach buffer and copy per walker Uat, dUat, d2Uat from shared buffer
     auto& wfc = wfc_list.getCastedElement<TwoBodyJastrow<FT>>(iw);
 
     Vector<valT, aligned_allocator<valT>> Uat_view(mw_allUat.data() + iw * N_padded, N);
     wfc.Uat.free();
     wfc.Uat.resize(N);
     wfc.Uat = Uat_view;
 
     VectorSoaContainer<valT, DIM, aligned_allocator<valT>> dUat_view(mw_allUat.data() + nw * N_padded +
                                                                          iw * N_padded * DIM,
                                                                      N, N_padded);
     wfc.dUat.free();
     wfc.dUat.resize(N);
     wfc.dUat = dUat_view;
 
     Vector<valT, aligned_allocator<valT>> d2Uat_view(mw_allUat.data() + nw * N_padded * (DIM + 1) + iw * N_padded, N);
     wfc.d2Uat.free();
     wfc.d2Uat.resize(N);
     wfc.d2Uat = d2Uat_view;
   }
   collection.takebackResource(wfc_leader.mw_mem_handle_);
 }

◆ resizeInternalStorage()

void resizeInternalStorage ( )

private

initialize storage Uat,dUat, d2Uat

Definition at line 335 of file TwoBodyJastrow.cpp.

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

Referenced by TwoBodyJastrow< FT >::TwoBodyJastrow().

 {
   Uat.resize(N);
   dUat.resize(N);
   d2Uat.resize(N);
   // resize scratch compute
   cur_u.resize(N);
   cur_du.resize(N);
   cur_d2u.resize(N);
   old_u.resize(N);
   old_du.resize(N);
   old_d2u.resize(N);
   DistCompressed.resize(N);
   DistIndice.resize(N);
 }

◆ resizeWFOptVectors()

void resizeWFOptVectors ( )

inlineprivate

Definition at line 126 of file TwoBodyJastrow.h.

References TwoBodyJastrow< FT >::dLogPsi, TwoBodyJastrow< FT >::gradLogPsi, TwoBodyJastrow< FT >::lapLogPsi, WaveFunctionComponent::myVars, TwoBodyJastrow< FT >::N, Vector< T, Alloc >::resize(), and VariableSet::size().

   {
     dLogPsi.resize(myVars.size());
     gradLogPsi.resize(myVars.size(), GradDerivVec(N));
     lapLogPsi.resize(myVars.size(), ValueDerivVec(N));
   }

◆ restore()

void restore ( int iat )

inlineoverridevirtual

If a move for iat-th particle is rejected, restore to the content.

Parameters

iat	index of the particle whose new position was proposed

Ye: hopefully we can gradually move away from restore

Implements WaveFunctionComponent.

Definition at line 226 of file TwoBodyJastrow.h.

226 {}

◆ updateBuffer()

TwoBodyJastrow< FT >::LogValue updateBuffer	(	ParticleSet &	P,
		WFBufferType &	buf,
		bool	fromscratch = `false`
	)

overridevirtual

For particle-by-particle move.

Put the objects of this class in the walker buffer or forward the memory cursor.

Parameters

P	particle set
buf	Anonymous storage
fromscratch	request recomputing the precision critical pieces of wavefunction from scratch

Returns: log value of the wavefunction.

Implements WaveFunctionComponent.

Definition at line 249 of file TwoBodyJastrow.cpp.

References PooledMemory< T_scalar, Alloc >::forward(), ParticleSet::G, and ParticleSet::L.

 {
   log_value_ = computeGL(P.G, P.L);
   buf.forward(Bytes_in_WFBuffer);
   return log_value_;
 }

Member Data Documentation

◆ cur_d2u

aligned_vector<valT> cur_d2u

private

Definition at line 104 of file TwoBodyJastrow.h.

◆ cur_du

aligned_vector<valT> cur_du

private

Definition at line 104 of file TwoBodyJastrow.h.

◆ cur_u

aligned_vector<valT> cur_u

private

Definition at line 104 of file TwoBodyJastrow.h.

◆ cur_Uat

valT cur_Uat

private

Definition at line 103 of file TwoBodyJastrow.h.

Referenced by TwoBodyJastrow< FT >::mw_calcRatio(), and TwoBodyJastrow< FT >::mw_ratioGrad().

◆ d2Uat

Vector<valT, aligned_allocator<valT> > d2Uat

private

$d2Uat[i] = sum_(j) d2u_{i,j}$

Definition at line 102 of file TwoBodyJastrow.h.

◆ DiffVal

RealType DiffVal

private

diff value

Definition at line 94 of file TwoBodyJastrow.h.

◆ DistCompressed

aligned_vector<valT> DistCompressed

private

Definition at line 106 of file TwoBodyJastrow.h.

◆ DistIndice

aligned_vector<int> DistIndice

private

Definition at line 107 of file TwoBodyJastrow.h.

◆ dLogPsi

Vector<RealType> dLogPsi

private

Definition at line 119 of file TwoBodyJastrow.h.

Referenced by TwoBodyJastrow< FT >::resizeWFOptVectors().

◆ dUat

VectorSoaContainer<valT, DIM, aligned_allocator<valT> > dUat

private

$dUat[i] = sum_(j) du_{i,j}$

Definition at line 100 of file TwoBodyJastrow.h.

◆ F

std::vector<FT*> F

private

Container for $F[ig*NumGroups+jg]$ . treat every pointer as a reference.

Definition at line 111 of file TwoBodyJastrow.h.

Referenced by TwoBodyJastrow< FT >::getPairFunctions(), and TwoBodyJastrow< FT >::TwoBodyJastrow().

◆ gradLogPsi

std::vector<GradDerivVec> gradLogPsi

private

Definition at line 121 of file TwoBodyJastrow.h.

Referenced by TwoBodyJastrow< FT >::resizeWFOptVectors().

◆ grp_ids

Vector<int, OffloadPinnedAllocator<int> > grp_ids

private

the group_id of each particle

Definition at line 92 of file TwoBodyJastrow.h.

Referenced by TwoBodyJastrow< FT >::TwoBodyJastrow().

◆ j2_ke_corr_helper

J2KECorrection<RealType, FT> j2_ke_corr_helper

private

Definition at line 115 of file TwoBodyJastrow.h.

Referenced by TwoBodyJastrow< FT >::ChiesaKEcorrection(), and TwoBodyJastrow< FT >::finalizeOptimization().

◆ J2Unique

std::map<std::string, std::unique_ptr<FT> > J2Unique

private

Uniquue J2 set for cleanup.

Definition at line 109 of file TwoBodyJastrow.h.

◆ KEcorr

RealType KEcorr

private

Correction.

Definition at line 96 of file TwoBodyJastrow.h.

Referenced by TwoBodyJastrow< FT >::ChiesaKEcorrection(), TwoBodyJastrow< FT >::finalizeOptimization(), TwoBodyJastrow< FT >::KECorrection(), and TwoBodyJastrow< FT >::TwoBodyJastrow().

◆ lapfac

const valT lapfac

protected

laplacian prefactor

Definition at line 80 of file TwoBodyJastrow.h.

◆ lapLogPsi

std::vector<ValueDerivVec> lapLogPsi

private

Definition at line 122 of file TwoBodyJastrow.h.

Referenced by TwoBodyJastrow< FT >::resizeWFOptVectors().

◆ mw_mem_handle_

ResourceHandle<TwoBodyJastrowMultiWalkerMem<RealType> > mw_mem_handle_

private

Definition at line 124 of file TwoBodyJastrow.h.

Referenced by TwoBodyJastrow< FT >::acquireResource(), and TwoBodyJastrow< FT >::mw_evaluateRatios().

◆ my_table_ID_

const int my_table_ID_

private

e-e table ID

Definition at line 113 of file TwoBodyJastrow.h.

◆ N

const size_t N

protected

number of particles

Definition at line 74 of file TwoBodyJastrow.h.

Referenced by TwoBodyJastrow< FT >::mw_accept_rejectMove(), TwoBodyJastrow< FT >::mw_calcRatio(), TwoBodyJastrow< FT >::mw_ratioGrad(), TwoBodyJastrow< FT >::resizeWFOptVectors(), and TwoBodyJastrow< FT >::TwoBodyJastrow().

◆ N_padded

const size_t N_padded

private

number of particles + padded

Definition at line 90 of file TwoBodyJastrow.h.

◆ ndim

const size_t ndim

protected

number of spatial dimensions

Definition at line 78 of file TwoBodyJastrow.h.

◆ NumGroups

const size_t NumGroups

protected

number of groups of the target particleset

Definition at line 76 of file TwoBodyJastrow.h.

Referenced by TwoBodyJastrow< FT >::TwoBodyJastrow().

◆ OffSet

std::vector<std::pair<int, int> > OffSet

private

Map indices from subcomponent variables to component variables.

Definition at line 118 of file TwoBodyJastrow.h.

Referenced by TwoBodyJastrow< FT >::getComponentOffset().

◆ old_d2u

aligned_vector<valT> old_d2u

private

Definition at line 105 of file TwoBodyJastrow.h.

◆ old_du

aligned_vector<valT> old_du

private

Definition at line 105 of file TwoBodyJastrow.h.

◆ old_u

aligned_vector<valT> old_u

private

Definition at line 105 of file TwoBodyJastrow.h.

◆ Uat

Vector<valT, aligned_allocator<valT> > Uat

private

$Uat[i] = sum_(j) u_{i,j}$

Definition at line 98 of file TwoBodyJastrow.h.

◆ use_offload_

const bool use_offload_

private

if true use offload

Definition at line 84 of file TwoBodyJastrow.h.

◆ qmcplusplus::WaveFunctionComponent

class qmcplusplus::WaveFunctionComponent

An abstract class for a component of a many-body trial wave function.

mw_ prefix is a function name signature indicating it is for handling a batch of WaveFunctionComponent objects which are required to be base class pointers of the same derived class type. all the mw_ routines must be implemented in a way either stateless or maintains states of every walker.

Definition at line 59 of file WaveFunctionComponent.h.

Inheritance diagram for WaveFunctionComponent:

Collaboration diagram for WaveFunctionComponent:

Public Types
enum	{ ORB_PBYP_RATIO, ORB_PBYP_ALL, ORB_PBYP_PARTIAL, ORB_WALKER, ORB_ALLWALKER }
	enum for a update mode More...

using	Walker_t = ParticleSet::Walker_t

using	WFBufferType = Walker_t::WFBuffer_t

using	BufferType = Walker_t::Buffer_t

using	RealMatrix_t = OrbitalSetTraits< RealType >::ValueMatrix

using	ValueVector = OrbitalSetTraits< ValueType >::ValueVector

using	ValueMatrix = OrbitalSetTraits< ValueType >::ValueMatrix

using	GradMatrix = OrbitalSetTraits< ValueType >::GradMatrix

using	HessType = OrbitalSetTraits< ValueType >::HessType

using	HessVector = OrbitalSetTraits< ValueType >::HessVector

using	LogValue = std::complex< QTFull::RealType >

using	PsiValue = QTFull::ValueType

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
const LogValue &	get_log_value () const

	WaveFunctionComponent (const std::string &obj_name="")
	default constructor More...

virtual	~WaveFunctionComponent ()
	default destructor More...

virtual void	checkSanity () const
	Validate the internal consistency of the object. More...

const std::string &	getName () const
	return object name More...

virtual std::string	getClassName () const =0
	return class name More...

PsiValue	getValue () const
	assembles the full value More...

virtual bool	isFermionic () const
	true, if this component is fermionic More...

virtual bool	isMultiDet () const
	true, if this component is multi-determinant More...

virtual void	checkOutVariables (const opt_variables_type &active)
	check out variational optimizable variables More...

virtual void	registerTWFFastDerivWrapper (const ParticleSet &P, TWFFastDerivWrapper &twf) const
	Register the component with the TWFFastDerivWrapper wrapper. More...

virtual LogValue	evaluateLog (const ParticleSet &P, ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L)=0
	evaluate the value of the WaveFunctionComponent from scratch More...

virtual void	mw_evaluateLog (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const RefVector< ParticleSet::ParticleGradient > &G_list, const RefVector< ParticleSet::ParticleLaplacian > &L_list) const
	evaluate from scratch the same type WaveFunctionComponent of multiple walkers More...

virtual void	recompute (const ParticleSet &P)
	recompute the value of the WaveFunctionComponents which require critical accuracy. More...

virtual void	mw_recompute (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< bool > &recompute) const

virtual void	evaluateHessian (ParticleSet &P, HessVector &grad_grad_psi_all)

virtual void	prepareGroup (ParticleSet &P, int ig)
	Prepare internal data for updating WFC correspond to a particle group It should be called before moving particles of a given group. More...

virtual void	mw_prepareGroup (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int ig) const

virtual GradType	evalGrad (ParticleSet &P, int iat)
	return the current gradient for the iat-th particle More...

virtual GradType	evalGradWithSpin (ParticleSet &P, int iat, ComplexType &spingrad)
	return the current spin gradient for the iat-th particle Default implementation assumes that WaveFunctionComponent does not explicitly depend on Spin. More...

template<CoordsType CT>
void	mw_evalGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const int iat, TWFGrads< CT > &grads_now) const
	compute the current gradients for the iat-th particle of multiple walkers More...

virtual void	mw_evalGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< GradType > &grad_now) const
	compute the current gradients for the iat-th particle of multiple walkers More...

virtual GradType	evalGradSource (ParticleSet &P, ParticleSet &source, int iat)
	return the logarithmic gradient for the iat-th particle of the source particleset More...

virtual GradType	evalGradSource (ParticleSet &P, ParticleSet &source, int iat, TinyVector< ParticleSet::ParticleGradient, OHMMS_DIM > &grad_grad, TinyVector< ParticleSet::ParticleLaplacian, OHMMS_DIM > &lapl_grad)
	Adds the gradient w.r.t. More...

virtual PsiValue	ratioGrad (ParticleSet &P, int iat, GradType &grad_iat)
	evaluate the ratio of the new to old WaveFunctionComponent value and the new gradient More...

virtual PsiValue	ratioGradWithSpin (ParticleSet &P, int iat, GradType &grad_iat, ComplexType &spingrad_iat)
	evaluate the ratio of the new to old WaveFunctionComponent value and the new spin gradient Default implementation assumes that WaveFunctionComponent does not explicitly depend on Spin. More...

template<CoordsType CT>
void	mw_ratioGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, TWFGrads< CT > &grad_new) const

virtual void	mw_ratioGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, std::vector< GradType > &grad_new) const
	compute the ratio of the new to old WaveFunctionComponent value and the new gradient of multiple walkers More...

virtual void	acceptMove (ParticleSet &P, int iat, bool safe_to_delay=false)=0
	a move for iat-th particle is accepted. More...

virtual void	mw_accept_rejectMove (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, const std::vector< bool > &isAccepted, bool safe_to_delay=false) const
	moves of the iat-th particle on some walkers in a batch is accepted. More...

virtual void	completeUpdates ()
	complete all the delayed or asynchronous operations before leaving the p-by-p move region. More...

virtual void	mw_completeUpdates (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list) const
	complete all the delayed or asynchronous operations for all the walkers in a batch before leaving the p-by-p move region. More...

virtual void	restore (int iat)=0
	If a move for iat-th particle is rejected, restore to the content. More...

virtual PsiValue	ratio (ParticleSet &P, int iat)=0
	evaluate the ratio of the new to old WaveFunctionComponent value More...

virtual void	mw_calcRatio (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios) const
	compute the ratio of the new to old WaveFunctionComponent value of multiple walkers More...

virtual LogValue	evaluateGL (const ParticleSet &P, ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L, bool fromscratch)
	compute gradients and laplacian of the TWF with respect to each particle. More...

virtual void	mw_evaluateGL (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const RefVector< ParticleSet::ParticleGradient > &G_list, const RefVector< ParticleSet::ParticleLaplacian > &L_list, bool fromscratch) const
	evaluate gradients and laplacian of the same type WaveFunctionComponent of multiple walkers More...

virtual void	registerData (ParticleSet &P, WFBufferType &buf)=0
	For particle-by-particle move. More...

virtual LogValue	updateBuffer (ParticleSet &P, WFBufferType &buf, bool fromscratch=false)=0
	For particle-by-particle move. More...

virtual void	copyFromBuffer (ParticleSet &P, WFBufferType &buf)=0
	For particle-by-particle move. 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< WaveFunctionComponent > &wfc_list) const
	acquire a shared resource from a collection More...

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

virtual std::unique_ptr< WaveFunctionComponent >	makeClone (ParticleSet &tqp) const
	make clone More...

virtual RealType	KECorrection ()
	Return the Chiesa kinetic energy correction. More...

virtual bool	isOptimizable () const
	if true, this contains optimizable components More...

virtual void	extractOptimizableObjectRefs (UniqueOptObjRefs &opt_obj_refs)
	extract underlying OptimizableObject references More...

virtual void	evaluateDerivatives (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi)=0
	Compute the derivatives of both the log of the wavefunction and kinetic energy with respect to optimizable parameters. More...

virtual void	evaluateDerivativesWF (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi)
	Compute the derivatives of the log of the wavefunction with respect to optimizable parameters. More...

virtual void	evaluateGradDerivatives (const ParticleSet::ParticleGradient &G_in, std::vector< ValueType > &dgradlogpsi)
	Calculates the derivatives of $\nabla \textnormal{log} \psi_f$ with respect to the optimizable parameters, and the dot product of this is then performed with the passed-in G_in gradient vector. More...

virtual void	finalizeOptimization ()

virtual void	evaluateRatiosAlltoOne (ParticleSet &P, std::vector< ValueType > &ratios)
	evaluate the ratios of one virtual move with respect to all the particles More...

virtual void	evaluateRatios (const VirtualParticleSet &VP, std::vector< ValueType > &ratios)
	evaluate ratios to evaluate the non-local PP More...

virtual void	evaluateSpinorRatios (const VirtualParticleSet &VP, const std::pair< ValueVector, ValueVector > &spinor_multiplier, std::vector< ValueType > &ratios)
	Used by SOECPComponent for faster SOC evaluation. More...

virtual void	mw_evaluateRatios (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< const VirtualParticleSet > &vp_list, std::vector< std::vector< ValueType >> &ratios) const
	evaluate ratios to evaluate the non-local PP multiple walkers More...

virtual void	evaluateDerivRatios (const VirtualParticleSet &VP, const opt_variables_type &optvars, std::vector< ValueType > &ratios, Matrix< ValueType > &dratios)
	evaluate ratios to evaluate the non-local PP More...

virtual void	mw_evalGradWithSpin (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< GradType > &grad_now, std::vector< ComplexType > &spingrad_now) const
	compute the current gradients and spin gradients for the iat-th particle of multiple walkers More...

virtual void	mw_ratioGradWithSpin (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, std::vector< GradType > &grad_new, std::vector< ComplexType > &spingrad_new) const
	compute the ratio of the new to old WaveFunctionComponent value and the new gradient/spingradient of multiple walkers More...

Public Attributes
int	UpdateMode
	current update mode More...

opt_variables_type	myVars
	list of variables this WaveFunctionComponent handles More...

size_t	Bytes_in_WFBuffer
	Bytes in WFBuffer. More...

Protected Attributes
const std::string	my_name_
	Name of the object It is required to be different for objects of the same derived type like multiple J1. More...

LogValue	log_value_
	Current $\log\phi$ . More...

Member Typedef Documentation

◆ BufferType

using BufferType = Walker_t::Buffer_t

Definition at line 74 of file WaveFunctionComponent.h.

◆ GradMatrix

using GradMatrix = OrbitalSetTraits<ValueType>::GradMatrix

Definition at line 78 of file WaveFunctionComponent.h.

◆ HessType

using HessType = OrbitalSetTraits<ValueType>::HessType

Definition at line 79 of file WaveFunctionComponent.h.

◆ HessVector

using HessVector = OrbitalSetTraits<ValueType>::HessVector

Definition at line 80 of file WaveFunctionComponent.h.

◆ LogValue

using LogValue = std::complex<QTFull::RealType>

Definition at line 83 of file WaveFunctionComponent.h.

◆ PsiValue

using PsiValue = QTFull::ValueType

Definition at line 85 of file WaveFunctionComponent.h.

◆ RealMatrix_t

using RealMatrix_t = OrbitalSetTraits<RealType>::ValueMatrix

Definition at line 75 of file WaveFunctionComponent.h.

◆ ValueMatrix

using ValueMatrix = OrbitalSetTraits<ValueType>::ValueMatrix

Definition at line 77 of file WaveFunctionComponent.h.

◆ ValueVector

using ValueVector = OrbitalSetTraits<ValueType>::ValueVector

Definition at line 76 of file WaveFunctionComponent.h.

◆ Walker_t

using Walker_t = ParticleSet::Walker_t

Definition at line 72 of file WaveFunctionComponent.h.

◆ WFBufferType

using WFBufferType = Walker_t::WFBuffer_t

Definition at line 73 of file WaveFunctionComponent.h.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum

enum for a update mode

Enumerator
ORB_PBYP_RATIO	particle-by-particle ratio only
ORB_PBYP_ALL	particle-by-particle, update Value-Gradient-Laplacian
ORB_PBYP_PARTIAL	particle-by-particle, update Value and Grdient
ORB_WALKER	walker update
ORB_ALLWALKER	all walkers update

Definition at line 63 of file WaveFunctionComponent.h.

   {
     ORB_PBYP_RATIO,   /*!< particle-by-particle ratio only */
     ORB_PBYP_ALL,     /*!< particle-by-particle, update Value-Gradient-Laplacian */
     ORB_PBYP_PARTIAL, /*!< particle-by-particle, update Value and Grdient */
     ORB_WALKER,       /*!< walker update */
     ORB_ALLWALKER     /*!< all walkers update */
   };

Constructor & Destructor Documentation

◆ WaveFunctionComponent()

WaveFunctionComponent ( const std::string & obj_name = "" )

default constructor

Definition at line 25 of file WaveFunctionComponent.cpp.

26 : UpdateMode(ORB_WALKER), Bytes_in_WFBuffer(0), my_name_(obj_name), log_value_(0.0)

27 {}

qmcplusplus::WaveFunctionComponent::my_name_

const std::string my_name_

Name of the object It is required to be different for objects of the same derived type like multiple ...

Definition: WaveFunctionComponent.h:99

qmcplusplus::WaveFunctionComponent::ORB_WALKER

Definition: WaveFunctionComponent.h:68

qmcplusplus::WaveFunctionComponent::log_value_

LogValue log_value_

Current .

Definition: WaveFunctionComponent.h:106

qmcplusplus::WaveFunctionComponent::Bytes_in_WFBuffer

size_t Bytes_in_WFBuffer

Bytes in WFBuffer.

Definition: WaveFunctionComponent.h:92

qmcplusplus::WaveFunctionComponent::UpdateMode

int UpdateMode

current update mode

Definition: WaveFunctionComponent.h:88

◆ ~WaveFunctionComponent()

~WaveFunctionComponent ( )

virtualdefault

default destructor

Member Function Documentation

◆ acceptMove()

virtual void acceptMove	(	ParticleSet &	P,
		int	iat,
		bool	safe_to_delay = `false`
	)

pure virtual

a move for iat-th particle is accepted.

Update the current content.

Parameters

P	target ParticleSet
iat	index of the particle whose new position was proposed
safe_to_delay	if true, delayed accept is safe.

Implemented in J1OrbitalSoA< FT >, J1Spin< FT >, JeeIOrbitalSoA< FT >, CountingJastrow< RegionType >, TwoBodyJastrow< FT >, DiracDeterminantBatched< PL, VT, FPVT >, MultiDiracDeterminant, SlaterDet, kSpaceJastrow, MultiSlaterDetTableMethod, DiracDeterminant< DU_TYPE >, DiracDeterminantWithBackflow, SlaterDetWithBackflow, RPAJastrow, AGPDeterminant, LatticeGaussianProduct, LinearOrbital, ExampleHeComponent, DummyDiracDetWithoutMW, and ConstantOrbital.

◆ acquireResource()

virtual void acquireResource	(	ResourceCollection &	collection,
		const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list
	)		const

inlinevirtual

acquire a shared resource from a collection

Reimplemented in DiracDeterminantBatched< PL, VT, FPVT >, J1OrbitalSoA< FT >, DiracDeterminant< DU_TYPE >, MultiSlaterDetTableMethod, TwoBodyJastrow< FT >, and SlaterDet.

Definition at line 430 of file WaveFunctionComponent.h.

432 {}

◆ checkOutVariables()

void checkOutVariables ( const opt_variables_type & active )

virtual

check out variational optimizable variables

Parameters

active a super set of optimizable variables

Reimplemented in J1OrbitalSoA< FT >, J1Spin< FT >, JeeIOrbitalSoA< FT >, TwoBodyJastrow< FT >, kSpaceJastrow, MultiDiracDeterminant, CountingJastrow< RegionType >, MultiSlaterDetTableMethod, DiracDeterminantBase, RPAJastrow, SlaterDet, SlaterDetWithBackflow, and ExampleHeComponent.

Definition at line 205 of file WaveFunctionComponent.cpp.

References WaveFunctionComponent::getClassName(), and WaveFunctionComponent::isOptimizable().

Referenced by RPAJastrow::checkOutVariables(), and qmcplusplus::test_J3_polynomial3D().

 {
   if (isOptimizable())
     throw std::logic_error("Bug!! " + getClassName() +
                            "::checkOutVariables "
                            "must be overloaded when the WFC is optimizable.");
 }

◆ checkSanity()

virtual void checkSanity ( ) const

inlinevirtual

Validate the internal consistency of the object.

Reimplemented in J1OrbitalSoA< FT >, and TwoBodyJastrow< FT >.

Definition at line 117 of file WaveFunctionComponent.h.

117 {}

◆ completeUpdates()

virtual void completeUpdates ( )

inlinevirtual

complete all the delayed or asynchronous operations before leaving the p-by-p move region.

Must be called at the end of each substep if p-by-p move is used. This function was initially introduced for determinant delayed updates to complete all the delayed operations. It has been extended to handle asynchronous operations on accellerators before leaving the p-by-p move region.

Reimplemented in SlaterDet, DiracDeterminantBatched< PL, VT, FPVT >, and DiracDeterminant< DU_TYPE >.

Definition at line 338 of file WaveFunctionComponent.h.

Referenced by WaveFunctionComponent::mw_completeUpdates().

338 {}

◆ copyFromBuffer()

virtual void copyFromBuffer	(	ParticleSet &	P,
		WFBufferType &	buf
	)

pure virtual

For particle-by-particle move.

Copy data or attach memory from a walker buffer to the objects of this class. The log value, P.G and P.L contribution from the objects of this class are also added.

Parameters

P	particle set
buf	Anonymous storage

Implemented in JeeIOrbitalSoA< FT >, J1OrbitalSoA< FT >, J1Spin< FT >, CountingJastrow< RegionType >, TwoBodyJastrow< FT >, MultiDiracDeterminant, kSpaceJastrow, MultiSlaterDetTableMethod, DiracDeterminantBatched< PL, VT, FPVT >, SlaterDet, DiracDeterminant< DU_TYPE >, RPAJastrow, DiracDeterminantWithBackflow, DummyDiracDetWithoutMW, LinearOrbital, ExampleHeComponent, LatticeGaussianProduct, SlaterDetWithBackflow, AGPDeterminant, and ConstantOrbital.

◆ createResource()

virtual void createResource ( ResourceCollection & collection ) const

inlinevirtual

initialize a shared resource and hand it to a collection

Reimplemented in DiracDeterminantBatched< PL, VT, FPVT >, J1OrbitalSoA< FT >, MultiDiracDeterminant, DiracDeterminant< DU_TYPE >, MultiSlaterDetTableMethod, TwoBodyJastrow< FT >, and SlaterDet.

Definition at line 426 of file WaveFunctionComponent.h.

qmcplusplus::WaveFunctionComponent::evalGrad

426 {}

◆ evalGrad()

virtual GradType evalGrad	(	ParticleSet &	P,
		int	iat
	)

inlinevirtual

return the current gradient for the iat-th particle

Parameters

P	quantum particle set
iat	particle index

Returns: the gradient of the iat-th particle

Reimplemented in JeeIOrbitalSoA< FT >, J1OrbitalSoA< FT >, J1Spin< FT >, CountingJastrow< RegionType >, MultiDiracDeterminant, TwoBodyJastrow< FT >, DiracDeterminantBatched< PL, VT, FPVT >, kSpaceJastrow, SlaterDet, MultiSlaterDetTableMethod, DiracDeterminant< DU_TYPE >, DiracDeterminantWithBackflow, SlaterDetWithBackflow, RPAJastrow, LatticeGaussianProduct, LinearOrbital, ExampleHeComponent, ConstantOrbital, and DummyDiracDetWithoutMW.

Definition at line 206 of file WaveFunctionComponent.h.

References APP_ABORT, and WaveFunctionComponent::getClassName().

Referenced by WaveFunctionComponent::evalGradWithSpin(), and WaveFunctionComponent::mw_evalGrad().

   {
     APP_ABORT("WaveFunctionComponent::evalGradient is not implemented in " + getClassName() + " class.");
     return GradType();
   }

◆ evalGradSource() [1/2]

virtual GradType evalGradSource	(	ParticleSet &	P,
		ParticleSet &	source,
		int	iat
	)

inlinevirtual

return the logarithmic gradient for the iat-th particle of the source particleset

Parameters

Pquantum	particle set
iat	particle index

Returns: the gradient of the iat-th particle

Reimplemented in JeeIOrbitalSoA< FT >, J1OrbitalSoA< FT >, J1Spin< FT >, DiracDeterminantBatched< PL, VT, FPVT >, SlaterDet, DiracDeterminant< DU_TYPE >, DiracDeterminantWithBackflow, and SlaterDetWithBackflow.

Definition at line 247 of file WaveFunctionComponent.h.

   {
     // unit_test_hamiltonian calls this function incorrectly; do not abort for now
     //    APP_ABORT("WaveFunctionComponent::evalGradSource is not implemented");
     return GradType();
   }

◆ evalGradSource() [2/2]

virtual GradType evalGradSource	(	ParticleSet &	P,
		ParticleSet &	source,
		int	iat,
		TinyVector< ParticleSet::ParticleGradient, OHMMS_DIM > &	grad_grad,
		TinyVector< ParticleSet::ParticleLaplacian, OHMMS_DIM > &	lapl_grad
	)

inlinevirtual

Adds the gradient w.r.t.

the iat-th particle of the source particleset (ions) of the logarithmic gradient and laplacian w.r.t. the target paritlceset (electrons).

Parameters

P	quantum particle set (electrons)
source	classical particle set (ions)
iat	particle index of source (ion)
the	ion gradient of the elctron gradient
the	ion gradient of the elctron laplacian.

Returns: the log gradient of psi w.r.t. the source particle iat

Reimplemented in JeeIOrbitalSoA< FT >, J1OrbitalSoA< FT >, J1Spin< FT >, DiracDeterminantBatched< PL, VT, FPVT >, SlaterDet, DiracDeterminant< DU_TYPE >, and SlaterDetWithBackflow.

Definition at line 264 of file WaveFunctionComponent.h.

   {
     return GradType();
   }

◆ evalGradWithSpin()

virtual GradType evalGradWithSpin	(	ParticleSet &	P,
		int	iat,
		ComplexType &	spingrad
	)

inlinevirtual

return the current spin gradient for the iat-th particle Default implementation assumes that WaveFunctionComponent does not explicitly depend on Spin.

Parameters

P	quantum particle set
iat	particle index

Returns: the spin gradient of the iat-th particle

Reimplemented in DiracDeterminantBatched< PL, VT, FPVT >, DiracDeterminantBase, SlaterDet, MultiSlaterDetTableMethod, DiracDeterminant< DU_TYPE >, and DummyDiracDetWithoutMW.

Definition at line 219 of file WaveFunctionComponent.h.

References WaveFunctionComponent::evalGrad().

219 { return evalGrad(P, iat); }

virtual GradType evalGrad(ParticleSet &P, int iat)

return the current gradient for the iat-th particle

Definition: WaveFunctionComponent.h:206

◆ evaluateDerivatives()

virtual void evaluateDerivatives	(	ParticleSet &	P,
		const opt_variables_type &	optvars,
		Vector< ValueType > &	dlogpsi,
		Vector< ValueType > &	dhpsioverpsi
	)

pure virtual

Compute the derivatives of both the log of the wavefunction and kinetic energy with respect to optimizable parameters.

Parameters

P	particle set
optvars	optimizable parameters
dlogpsi	array of derivatives of the log of the wavefunction. Add the contribution from this component.
dhpsioverpsi	array of Hamiltonian derivatives. Add the kinetic energy derivatives contribution from this component. $-\frac{1}{2}{\partial}_\alpha \tilde L - G \cdot {\partial}_\alpha \tilde G$ . $\tilde L$ and $\tilde G$ are from this WaveFunctionComponent. is from TrialWaveFunction. The 1/m factor is applied in TrialWaveFunction. This is a bug when the particle set doesn't hold equal mass particles.

Implemented in SlaterDet, SlaterDetWithBackflow, AGPDeterminant, RPAJastrow, DummyDiracDetWithoutMW, LinearOrbital, DiracDeterminant< DU_TYPE >, DiracDeterminantWithBackflow, ConstantOrbital, and ExampleHeComponent.

◆ evaluateDerivativesWF()

void evaluateDerivativesWF	(	ParticleSet &	P,
		const opt_variables_type &	optvars,
		Vector< ValueType > &	dlogpsi
	)

virtual

Compute the derivatives of the log of the wavefunction with respect to optimizable parameters.

parameters

Parameters

P	particle set
optvars	optimizable parameters
dlogpsi	array of derivatives of the log of the wavefunction. Note: this function differs from the evaluateDerivatives function in the way that it only computes the derivative of the log of the wavefunction.

Reimplemented in SlaterDet, DiracDeterminantBatched< PL, VT, FPVT >, DiracDeterminantBase, and DiracDeterminant< DU_TYPE >.

Definition at line 213 of file WaveFunctionComponent.cpp.

References WaveFunctionComponent::getClassName().

 {
   throw std::runtime_error("WaveFunctionComponent::evaluateDerivativesWF is not implemented by " + getClassName());
 }

◆ evaluateDerivRatios()

void evaluateDerivRatios	(	const VirtualParticleSet &	VP,
		const opt_variables_type &	optvars,
		std::vector< ValueType > &	ratios,
		Matrix< ValueType > &	dratios
	)

virtual

evaluate ratios to evaluate the non-local PP

Parameters

VP	VirtualParticleSet
ratios	ratios with new positions VP.R[k] the VP.refPtcl
dratios	Nq x Num_param matrix. $\partial_{\alpha}(\ln \Psi ({\bf R}^{\prime}) - \ln \Psi ({\bf R}))$

Reimplemented in DiracDeterminantBatched< PL, VT, FPVT >, DiracDeterminant< DU_TYPE >, and SlaterDet.

Definition at line 259 of file WaveFunctionComponent.cpp.

References WaveFunctionComponent::evaluateRatios().

 {
   //default is only ratios and zero derivatives
   evaluateRatios(VP, ratios);
 }

◆ evaluateGL()

WaveFunctionComponent::LogValue evaluateGL	(	const ParticleSet &	P,
		ParticleSet::ParticleGradient &	G,
		ParticleSet::ParticleLaplacian &	L,
		bool	fromscratch
	)

virtual

compute gradients and laplacian of the TWF with respect to each particle.

Parameters

P	particle set
G	Gradients, $\nabla\ln\Psi$
L	Laplacians, $\nabla^2\ln\Psi$
fromscratch	if true and this WFC is sensitive to numeical error accumulation, all the internal data are recomputed from scratch.

Returns: log(psi)

Reimplemented in JeeIOrbitalSoA< FT >, J1Spin< FT >, DiracDeterminantBatched< PL, VT, FPVT >, TwoBodyJastrow< FT >, DiracDeterminant< DU_TYPE >, J1OrbitalSoA< FT >, and SlaterDet.

Definition at line 178 of file WaveFunctionComponent.cpp.

References WaveFunctionComponent::evaluateLog().

Referenced by WaveFunctionComponent::mw_evaluateGL().

 {
   return evaluateLog(P, G, L);
 }

◆ evaluateGradDerivatives()

virtual void evaluateGradDerivatives	(	const ParticleSet::ParticleGradient &	G_in,
		std::vector< ValueType > &	dgradlogpsi
	)

inlinevirtual

Calculates the derivatives of $\nabla \textnormal{log} \psi_f$ with respect to the optimizable parameters, and the dot product of this is then performed with the passed-in G_in gradient vector.

This object is then returned as dgradlogpsi.

Reimplemented in SlaterDet.

Definition at line 496 of file WaveFunctionComponent.h.

References APP_ABORT, and WaveFunctionComponent::getClassName().

   {
     APP_ABORT("Need specialization of WaveFunctionComponent::evaluateGradDerivatives in " + getClassName() +
               " class.\n");
   }

◆ evaluateHessian()

virtual void evaluateHessian	(	ParticleSet &	P,
		HessVector &	grad_grad_psi_all
	)

inlinevirtual

Reimplemented in DiracDeterminantBatched< PL, VT, FPVT >, J1OrbitalSoA< FT >, DiracDeterminant< DU_TYPE >, TwoBodyJastrow< FT >, J1Spin< FT >, and SlaterDet.

Definition at line 182 of file WaveFunctionComponent.h.

References APP_ABORT, and WaveFunctionComponent::getClassName().

   {
     APP_ABORT("WaveFunctionComponent::evaluateHessian is not implemented in " + getClassName() + " class.");
   }

◆ evaluateLog()

virtual LogValue evaluateLog	(	const ParticleSet &	P,
		ParticleSet::ParticleGradient &	G,
		ParticleSet::ParticleLaplacian &	L
	)

pure virtual

evaluate the value of the WaveFunctionComponent from scratch

Parameters

[in]	P	active ParticleSet
[out]	G	Gradients, $\nabla\ln\Psi$
[out]	L	Laplacians, $\nabla^2\ln\Psi$

Returns: the log value

Mainly for walker-by-walker move. The initial stage of particle-by-particle move also uses this. causes complete state update in WFC's

Implemented in JeeIOrbitalSoA< FT >, J1OrbitalSoA< FT >, MultiDiracDeterminant, DiracDeterminantBatched< PL, VT, FPVT >, CountingJastrow< RegionType >, TwoBodyJastrow< FT >, DiracDeterminant< DU_TYPE >, J1Spin< FT >, kSpaceJastrow, MultiSlaterDetTableMethod, AGPDeterminant, RPAJastrow, SlaterDetWithBackflow, SlaterDet, LatticeGaussianProduct, ExampleHeComponent, LinearOrbital, DummyDiracDetWithoutMW, and ConstantOrbital.

Referenced by WaveFunctionComponent::evaluateGL(), WaveFunctionComponent::mw_evaluateLog(), WaveFunctionComponent::recompute(), and qmcplusplus::test_J3_polynomial3D().

◆ evaluateRatios()

void evaluateRatios	(	const VirtualParticleSet &	VP,
		std::vector< ValueType > &	ratios
	)

virtual

evaluate ratios to evaluate the non-local PP

Parameters

VP	VirtualParticleSet
ratios	ratios with new positions VP.R[k] the VP.refPtcl

Reimplemented in DiracDeterminant< DU_TYPE >, and SlaterDet.

Definition at line 238 of file WaveFunctionComponent.cpp.

References APP_ABORT, and WaveFunctionComponent::getClassName().

Referenced by WaveFunctionComponent::evaluateDerivRatios(), WaveFunctionComponent::evaluateSpinorRatios(), WaveFunctionComponent::mw_evaluateRatios(), and qmcplusplus::test_J3_polynomial3D().

 {
   std::ostringstream o;
   o << "WaveFunctionComponent::evaluateRatios is not implemented by " << getClassName();
   APP_ABORT(o.str());
 }

◆ evaluateRatiosAlltoOne()

void evaluateRatiosAlltoOne	(	ParticleSet &	P,
		std::vector< ValueType > &	ratios
	)

virtual

evaluate the ratios of one virtual move with respect to all the particles

Parameters

P	reference particleset
ratios	$ratios[i]=\{{\bf R}\}\rightarrow {r_0,\cdots,r_i^p=pos,\cdots,r_{N-1}}$

Reimplemented in SlaterDet, DiracDeterminant< DU_TYPE >, SlaterDetWithBackflow, and DiracDeterminantWithBackflow.

Definition at line 231 of file WaveFunctionComponent.cpp.

References ParticleSet::getTotalNum(), and WaveFunctionComponent::ratio().

qmcplusplus::WaveFunctionComponent::log_value_

 {
   assert(P.getTotalNum() == ratios.size());
   for (int i = 0; i < P.getTotalNum(); ++i)
     ratios[i] = ratio(P, i);
 }

◆ evaluateSpinorRatios()

void evaluateSpinorRatios	(	const VirtualParticleSet &	VP,
		const std::pair< ValueVector, ValueVector > &	spinor_multiplier,
		std::vector< ValueType > &	ratios
	)

virtual

Used by SOECPComponent for faster SOC evaluation.

Reimplemented in DiracDeterminant< DU_TYPE >, and SlaterDet.

Definition at line 245 of file WaveFunctionComponent.cpp.

References WaveFunctionComponent::evaluateRatios().

 {
   evaluateRatios(P, ratios);
 }

◆ extractOptimizableObjectRefs()

void extractOptimizableObjectRefs ( UniqueOptObjRefs & opt_obj_refs )

virtual

extract underlying OptimizableObject references

Parameters

opt_obj_refs aggregated list of optimizable object references

Reimplemented in J1OrbitalSoA< FT >, J1Spin< FT >, JeeIOrbitalSoA< FT >, TwoBodyJastrow< FT >, kSpaceJastrow, MultiDiracDeterminant, CountingJastrow< RegionType >, MultiSlaterDetTableMethod, DiracDeterminantBase, RPAJastrow, SlaterDet, SlaterDetWithBackflow, and ExampleHeComponent.

Definition at line 197 of file WaveFunctionComponent.cpp.

References WaveFunctionComponent::getClassName(), and WaveFunctionComponent::isOptimizable().

Referenced by RPAJastrow::extractOptimizableObjectRefs(), and qmcplusplus::test_J3_polynomial3D().

 {
   if (isOptimizable())
     throw std::logic_error("Bug!! " + getClassName() +
                            "::extractOptimizableObjectRefs "
                            "must be overloaded when the WFC is optimizable.");
 }

◆ finalizeOptimization()

virtual void finalizeOptimization ( )

inlinevirtual

Reimplemented in TwoBodyJastrow< FT >.

Definition at line 502 of file WaveFunctionComponent.h.

502 {}

◆ get_log_value()

const LogValue& get_log_value ( ) const

inline

Definition at line 109 of file WaveFunctionComponent.h.

References WaveFunctionComponent::log_value_.

Referenced by SlaterDet::acceptMove(), SlaterDet::mw_accept_rejectMove(), and qmcplusplus::TEST_CASE().

109 { return log_value_; }

LogValue log_value_

Current .

Definition: WaveFunctionComponent.h:106

◆ getClassName()

virtual std::string getClassName ( ) const

pure virtual

return class name

Implemented in J1OrbitalSoA< FT >, TwoBodyJastrow< FT >, JeeIOrbitalSoA< FT >, kSpaceJastrow, MultiDiracDeterminant, J1Spin< FT >, DiracDeterminantBatched< PL, VT, FPVT >, CountingJastrow< RegionType >, MultiSlaterDetTableMethod, DiracDeterminant< DU_TYPE >, DiracDeterminantWithBackflow, AGPDeterminant, LatticeGaussianProduct, SlaterDet, RPAJastrow, SlaterDetWithBackflow, ExampleHeComponent, LinearOrbital, DummyDiracDetWithoutMW, and ConstantOrbital.

Referenced by WaveFunctionComponent::checkOutVariables(), WaveFunctionComponent::evalGrad(), WaveFunctionComponent::evaluateDerivativesWF(), WaveFunctionComponent::evaluateGradDerivatives(), WaveFunctionComponent::evaluateHessian(), WaveFunctionComponent::evaluateRatios(), WaveFunctionComponent::extractOptimizableObjectRefs(), WaveFunctionComponent::makeClone(), WaveFunctionComponent::ratioGrad(), and WaveFunctionComponent::registerTWFFastDerivWrapper().

◆ getName()

const std::string& getName ( ) const

inline

return object name

Definition at line 120 of file WaveFunctionComponent.h.

References WaveFunctionComponent::my_name_.

120 { return my_name_; }

qmcplusplus::WaveFunctionComponent::my_name_

const std::string my_name_

Name of the object It is required to be different for objects of the same derived type like multiple ...

Definition: WaveFunctionComponent.h:99

◆ getValue()

PsiValue getValue ( ) const

inline

assembles the full value

Definition at line 126 of file WaveFunctionComponent.h.

References LogToValue< T >::convert(), and WaveFunctionComponent::log_value_.

126 { return LogToValue<PsiValue>::convert(log_value_); }

qmcplusplus::LogToValue::convert

static T convert(const std::complex< T1 > &logpsi)

Definition: OrbitalSetTraits.h:106

qmcplusplus::WaveFunctionComponent::log_value_

LogValue log_value_

Current .

Definition: WaveFunctionComponent.h:106

◆ isFermionic()

virtual bool isFermionic ( ) const

inlinevirtual

true, if this component is fermionic

Reimplemented in MultiDiracDeterminant, MultiSlaterDetTableMethod, DiracDeterminantBase, SlaterDet, and SlaterDetWithBackflow.

Definition at line 129 of file WaveFunctionComponent.h.

129 { return false; }

◆ isMultiDet()

virtual bool isMultiDet ( ) const

inlinevirtual

true, if this component is multi-determinant

Reimplemented in MultiSlaterDetTableMethod.

Definition at line 132 of file WaveFunctionComponent.h.

132 { return false; }

◆ isOptimizable()

virtual bool isOptimizable ( ) const

inlinevirtual

if true, this contains optimizable components

Reimplemented in J1OrbitalSoA< FT >, J1Spin< FT >, JeeIOrbitalSoA< FT >, TwoBodyJastrow< FT >, kSpaceJastrow, MultiDiracDeterminant, CountingJastrow< RegionType >, MultiSlaterDetTableMethod, DiracDeterminantBase, RPAJastrow, SlaterDet, SlaterDetWithBackflow, and ExampleHeComponent.

Definition at line 454 of file WaveFunctionComponent.h.

Referenced by WaveFunctionComponent::checkOutVariables(), and WaveFunctionComponent::extractOptimizableObjectRefs().

454 { return false; }

◆ KECorrection()

WaveFunctionComponent::RealType KECorrection ( )

virtual

Return the Chiesa kinetic energy correction.

Reimplemented in TwoBodyJastrow< FT >.

Definition at line 229 of file WaveFunctionComponent.cpp.

229 { return 0; }

◆ makeClone()

std::unique_ptr< WaveFunctionComponent > makeClone ( ParticleSet & tqp ) const

virtual

make clone

Parameters

tqp	target Quantum ParticleSet
deepcopy	if true, make a decopy

If not true, return a proxy class

Reimplemented in J1OrbitalSoA< FT >, J1Spin< FT >, CountingJastrow< RegionType >, SlaterDet, MultiDiracDeterminant, kSpaceJastrow, MultiSlaterDetTableMethod, TwoBodyJastrow< FT >, JeeIOrbitalSoA< FT >, DiracDeterminantBase, SlaterDetWithBackflow, AGPDeterminant, RPAJastrow, ExampleHeComponent, LatticeGaussianProduct, and ConstantOrbital.

Definition at line 223 of file WaveFunctionComponent.cpp.

References APP_ABORT, and WaveFunctionComponent::getClassName().