Inheritance diagram for ACForce:

Collaboration diagram for ACForce:

Public Types
using	Forces = ParticleSet::ParticlePos

using	ParticleGradient = ParticleSet::ParticleGradient

Public Types inherited from OperatorBase
enum	EnergyDomains { KINETIC = 0, POTENTIAL, NO_ENERGY_DOMAIN }
	enum to denote energy domain of operators More...

enum	QuantumDomains { NO_QUANTUM_DOMAIN = 0, CLASSICAL, QUANTUM, CLASSICAL_CLASSICAL, QUANTUM_CLASSICAL, QUANTUM_QUANTUM }

enum	{ PRIMARY = 0, OPTIMIZABLE = 1, RATIOUPDATE = 2, PHYSICAL = 3, COLLECTABLE = 4, NONLOCAL = 5 }
	enum for update_mode More...

using	Return_t = FullPrecRealType
	type of return value of evaluate More...

using	ValueMatrix = SPOSet::ValueMatrix
	For fast derivative evaluation. More...

using	GradMatrix = SPOSet::GradMatrix

using	BufferType = ParticleSet::Buffer_t
	typedef for the serialized buffer More...

using	Walker_t = ParticleSet::Walker_t
	typedef for the walker More...

using	ParticleScalar = ParticleSet::Scalar_t
	typedef for the ParticleScalar More...

using	SPOMap = SPOSet::SPOMap
	typedef for SPOMap More...

Public Types inherited from QMCTraits
enum	{ DIM = OHMMS_DIM, DIM_VGL = OHMMS_DIM + 2 }

using	QTBase = QMCTypes< OHMMS_PRECISION, DIM >

using	QTFull = QMCTypes< OHMMS_PRECISION_FULL, DIM >

using	RealType = QTBase::RealType

using	ComplexType = QTBase::ComplexType

using	ValueType = QTBase::ValueType

using	PosType = QTBase::PosType

using	GradType = QTBase::GradType

using	TensorType = QTBase::TensorType

using	IndexType = OHMMS_INDEXTYPE
	define other types More...

using	FullPrecRealType = QTFull::RealType

using	FullPrecValueType = QTFull::ValueType

using	PropertySetType = RecordNamedProperty< FullPrecRealType >
	define PropertyList_t More...

using	PtclGrpIndexes = std::vector< std::pair< int, int > >

Public Member Functions
	ACForce (ParticleSet &source, ParticleSet &target, TrialWaveFunction &psi, QMCHamiltonian &H)
	Constructor. More...

	~ACForce () override=default
	Destructor, "final" triggers a clang warning. More...

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

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

bool	put (xmlNodePtr cur) final
	I/O Routines. More...

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

std::unique_ptr< OperatorBase >	makeClone (ParticleSet &qp, TrialWaveFunction &psi) final
	Cloning. More...

std::unique_ptr< OperatorBase >	makeClone (ParticleSet &qp, TrialWaveFunction &psi, QMCHamiltonian &H)

void	resetTargetParticleSet (ParticleSet &P) final
	Initialization/assignment. More...

void	addObservables (PropertySetType &plist, BufferType &collectables) final
	named values to the property list Default implementaton uses addValue(plist_) More...

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

void	setParticlePropertyList (PropertySetType &plist, int offset) final

void	add2Hamiltonian (ParticleSet &qp, TrialWaveFunction &psi, QMCHamiltonian &targetH) final
	Since we store a reference to QMCHamiltonian, the baseclass method add2Hamiltonian isn't sufficient. More...

Return_t	evaluate (ParticleSet &P) final
	Evaluate. More...

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

virtual	~OperatorBase ()=default

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

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

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

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

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

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

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

virtual void	setHistories (Walker_t &ThisWalker)

virtual Return_t	evaluateDeterministic (ParticleSet &P)
	Evaluate the local energy contribution of this component, deterministically based on current state. More...

virtual void	mw_evaluate (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list) const
	Evaluate the contribution of this component of multiple walkers. More...

virtual void	mw_evaluatePerParticle (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< ListenerVector< RealType >> &listeners, const std::vector< ListenerVector< RealType >> &listeners_ions) const
	Evaluate the contribution of this component of multiple walkers per particle and report to registerd listeners from objects in Estimators. More...

virtual void	mw_evaluateWithParameterDerivatives (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< ParticleSet > &p_list, const opt_variables_type &optvars, const RecordArray< ValueType > &dlogpsi, RecordArray< ValueType > &dhpsioverpsi) const
	TODO: add docs. More...

virtual Return_t	rejectedMove (ParticleSet &P)
	TODO: add docs. More...

virtual Return_t	evaluateWithToperator (ParticleSet &P)
	Evaluate the local energy contribution of this component with Toperators updated if requested. More...

virtual void	mw_evaluateWithToperator (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list) const
	Evaluate the contribution of this component of multiple walkers. More...

virtual void	mw_evaluatePerParticleWithToperator (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< ListenerVector< RealType >> &listeners, const std::vector< ListenerVector< RealType >> &listeners_ions) const
	Evaluate the contribution of this component of multiple walkers per particle and report to registerd listeners from objects in Estimators. More...

virtual Return_t	evaluateValueAndDerivatives (ParticleSet &P, const opt_variables_type &optvars, const Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi)
	Evaluate value and derivatives wrt the optimizables. More...

virtual Return_t	evaluateWithIonDerivs (ParticleSet &P, ParticleSet &ions, TrialWaveFunction &psi, ParticleSet::ParticlePos &hf_term, ParticleSet::ParticlePos &pulay_term)
	Evaluate contribution to local energy and derivatives w.r.t ionic coordinates from OperatorBase. More...

virtual Return_t	evaluateWithIonDerivsDeterministic (ParticleSet &P, ParticleSet &ions, TrialWaveFunction &psi, ParticleSet::ParticlePos &hf_term, ParticleSet::ParticlePos &pulay_term)
	Evaluate contribution to local energy and derivatives w.r.t ionic coordinates from OperatorBase. More...

virtual void	evaluateOneBodyOpMatrix (ParticleSet &P, const TWFFastDerivWrapper &psi, std::vector< ValueMatrix > &B)
	Evaluate "B" matrix for observable. More...

virtual void	evaluateOneBodyOpMatrixForceDeriv (ParticleSet &P, ParticleSet &source, const TWFFastDerivWrapper &psi, const int iat, std::vector< std::vector< ValueMatrix >> &Bforce)
	Evaluate "dB/dR" matrices for observable. More...

virtual void	updateSource (ParticleSet &s)
	Update data associated with a particleset. More...

virtual Return_t	getEnsembleAverage ()
	Return an average value by collective operation. More...

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

virtual void	acquireResource (ResourceCollection &collection, const RefVectorWithLeader< OperatorBase > &o_list) const
	Acquire a shared resource from a collection. More...

virtual void	releaseResource (ResourceCollection &collection, const RefVectorWithLeader< OperatorBase > &o_list) const
	Return a shared resource to a collection. More...

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

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

virtual void	informOfPerParticleListener ()

bool	isClassical () const noexcept

bool	isQuantum () const noexcept

bool	isClassicalClassical () const noexcept

bool	isQuantumClassical () const noexcept

bool	isQuantumQuantum () const noexcept

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

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

bool	hasListener () const noexcept

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

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

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

void	deleteTraceQuantities ()
	delete trace arrays More...

Static Public Member Functions
static RealType	compute_regularizer_f (const ParticleGradient &G, const RealType epsilon)
	Computes multiplicative regularizer f(G,epsilon) according to Pathak-Wagner arXiv:2002.01434 . More...

Private Attributes
RealType	delta_
	Finite difference timestep. More...

ParticleSet &	ions_

ParticleSet &	elns_

TrialWaveFunction &	psi_

QMCHamiltonian &	ham_

IndexType	first_force_index_
	For indexing observables. More...

bool	useSpaceWarp_
	Algorithm/feature switches. More...

bool	fastDerivatives_

SpaceWarpTransformation	swt_
	The space warp transformation class. More...

RealType	reg_epsilon_

RealType	f_epsilon_

Forces	hf_force_
	Temporary Nion x 3 dimensional arrays for force storage. More...

Forces	pulay_force_

Forces	wf_grad_

Forces	sw_pulay_

Forces	sw_grad_

TWFFastDerivWrapper	psi_wrapper_

Additional Inherited Members
Protected Member Functions inherited from OperatorBase
virtual void	contributeScalarQuantities ()

virtual void	checkoutScalarQuantities (TraceManager &tm)

virtual void	collectScalarQuantities ()

virtual void	deleteScalarQuantities ()

virtual void	contributeParticleQuantities ()

virtual void	checkoutParticleQuantities (TraceManager &tm)

virtual void	deleteParticleQuantities ()

virtual void	setComputeForces (bool compute)

void	setEnergyDomain (EnergyDomains edomain)
	Set the Energy Domain. More...

void	setQuantumDomain (QuantumDomains qdomain)
	set quantum domain More...

void	oneBodyQuantumDomain (const ParticleSet &P)
	set quantum domain for one-body operator More...

void	twoBodyQuantumDomain (const ParticleSet &P)
	set quantum domain for two-body operator More...

void	twoBodyQuantumDomain (const ParticleSet &P1, const ParticleSet &P2)
	set quantum domain for two-body operator More...

void	addValue (PropertySetType &plist)
	named values to the property list More...

Protected Attributes inherited from OperatorBase
std::bitset< 8 >	update_mode_
	set the current update mode More...

Return_t	value_
	current value More...

std::string	name_
	name of this object More...

TraceRequest	request_
	whether traces are being collected More...

int	my_index_
	starting index of this object More...

Return_t	new_value_
	a new value for a proposed move More...

Walker_t *	t_walker_
	reference to the current walker More...

bool	streaming_particles_

bool	have_required_traces_

Detailed Description

Definition at line 26 of file ACForce.h.

Member Typedef Documentation

◆ Forces

using Forces = ParticleSet::ParticlePos

Definition at line 29 of file ACForce.h.

◆ ParticleGradient

using ParticleGradient = ParticleSet::ParticleGradient

Definition at line 30 of file ACForce.h.

Constructor & Destructor Documentation

◆ ACForce()

ACForce	(	ParticleSet &	source,
		ParticleSet &	target,
		TrialWaveFunction &	psi,
		QMCHamiltonian &	H
	)

Constructor.

Definition at line 22 of file ACForce.cpp.

References ACForce::elns_, ParticleSet::getTotalNum(), ACForce::hf_force_, TrialWaveFunction::initializeTWFFastDerivWrapper(), ACForce::ions_, ACForce::psi_wrapper_, ACForce::pulay_force_, OperatorBase::setName(), ACForce::sw_grad_, ACForce::sw_pulay_, and ACForce::wf_grad_.

     : delta_(1e-4),
       ions_(source),
       elns_(target),
       psi_(psi_in),
       ham_(H),
       first_force_index_(-1),
       useSpaceWarp_(false),
       fastDerivatives_(false),
       swt_(target, source),
       reg_epsilon_(0.0),
       f_epsilon_(1.0)
 {
   setName("ACForce");
 
   const std::size_t nIons = ions_.getTotalNum();
   hf_force_.resize(nIons);
   pulay_force_.resize(nIons);
   wf_grad_.resize(nIons);
   sw_pulay_.resize(nIons);
   sw_grad_.resize(nIons);
   psi_in.initializeTWFFastDerivWrapper(elns_, psi_wrapper_);
 };

◆ ~ACForce()

~ACForce ( )

overridedefault

Destructor, "final" triggers a clang warning.

Member Function Documentation

◆ add2Hamiltonian()

void add2Hamiltonian	(	ParticleSet &	qp,
		TrialWaveFunction &	psi,
		QMCHamiltonian &	targetH
	)

finalvirtual

Since we store a reference to QMCHamiltonian, the baseclass method add2Hamiltonian isn't sufficient.

We override it here.

Reimplemented from OperatorBase.

Definition at line 92 of file ACForce.cpp.

References QMCHamiltonian::addOperator(), ACForce::makeClone(), OperatorBase::name_, OperatorBase::PHYSICAL, and OperatorBase::update_mode_.

Referenced by qmcplusplus::TEST_CASE().

 {
   //The following line is modified
   std::unique_ptr<OperatorBase> myclone = makeClone(qp, psi, ham_in);
   if (myclone)
   {
     ham_in.addOperator(std::move(myclone), name_, update_mode_[PHYSICAL]);
   }
 }

◆ addObservables()

void addObservables	(	PropertySetType &	plist,
		BufferType &	collectables
	)

finalvirtual

named values to the property list Default implementaton uses addValue(plist_)

Parameters

plist	RecordNameProperty
collectables	Observables that are accumulated by evaluate

Reimplemented from OperatorBase.

Definition at line 139 of file ACForce.cpp.

References RecordNamedProperty< T >::add(), ACForce::first_force_index_, ParticleSet::getTotalNum(), ACForce::ions_, OHMMS_DIM, and RecordNamedProperty< T >::size().

 {
   if (first_force_index_ < 0)
     first_force_index_ = plist.size();
   for (int iat = 0; iat < ions_.getTotalNum(); iat++)
   {
     const std::string iatStr(std::to_string(iat));
 
     for (int x = 0; x < OHMMS_DIM; x++)
     {
       const std::string xStr(std::to_string(x));
 
       const std::string hfname("ACForce_hf_" + iatStr + "_" + xStr);
       const std::string pulayname("ACForce_pulay_" + iatStr + "_" + xStr);
       const std::string wfgradname1("ACForce_Ewfgrad_" + iatStr + "_" + xStr);
       const std::string wfgradname2("ACForce_wfgrad_" + iatStr + "_" + xStr);
 
       plist.add(hfname);
       plist.add(pulayname);
       plist.add(wfgradname1);
       plist.add(wfgradname2);
     }
   }
 };

◆ compute_regularizer_f()

ACForce::RealType compute_regularizer_f	(	const ParticleGradient &	G,
		const RealType	epsilon
	)

static

Computes multiplicative regularizer f(G,epsilon) according to Pathak-Wagner arXiv:2002.01434 .

G estimates proximity to node, and f(G,epsilon) in that paper is used to scale all values.

Parameters

[in]	G,nabla_i	ln(Psi), so vector of all electron gradients.
[in]	epsilon,regularizer	parameter.

Returns: Value of regularizer f(G,epsilon).

Definition at line 196 of file ACForce.cpp.

References qmcplusplus::abs(), qmcplusplus::Dot(), qmcplusplus::Dot_CC(), qmcplusplus::Units::charge::e, qmcplusplus::pow(), and qmcplusplus::sqrt().

Referenced by ACForce::evaluate(), and qmcplusplus::TEST_CASE().

 {
   //epsilon=0 corresponds to no regularization.  However, since
   //epsilon ends up in denominators, return 1 here.
   if (std::abs(epsilon) < 1e-6)
     return 1.0;
 
   RealType gdotg = 0.0;
 #if defined(QMC_COMPLEX)
   gdotg = Dot_CC(G, G);
 #else
   gdotg = Dot(G, G);
 #endif
 
   RealType gmag = std::sqrt(gdotg);
   RealType x;
 
   RealType regvalue = 0.0;
   //x = grad(logpsi)/|grad(logpsi)|^2 = 1/|grad(logpsi)|.
   //
   //Argument of polynomial is x/epsilon=1/(epsilon*|grad(logpsi)|)
   double xovereps = 1.0 / (epsilon * gmag);
   if (xovereps >= 1.0)
     regvalue = 1.0;
   else
   {
     //There's a discrepancy between AIP Advances 10, 085213 (2020) and arXiv:2002.01434 for polynomial.
     //We choose the arXiv, because f(x=1)=1, as opposed to f(x=1)=-4.
     regvalue = 7.0 * std::pow(xovereps, 6.0) - 15.0 * std::pow(xovereps, 4.0) + 9.0 * std::pow(xovereps, 2.0);
   }
   return regvalue;
 };

◆ dependsOnWaveFunction()

bool dependsOnWaveFunction ( ) const

inlineoverridevirtual

return true if this operator depends on a wavefunction

Reimplemented from OperatorBase.

Definition at line 37 of file ACForce.h.

37 { return true; }

◆ evaluate()

ACForce::Return_t evaluate ( ParticleSet & P )

finalvirtual

Evaluate.

Implements OperatorBase.

Definition at line 101 of file ACForce.cpp.

References ACForce::compute_regularizer_f(), SpaceWarpTransformation::computeSWT(), ACForce::delta_, QMCHamiltonian::evaluateElecGrad(), QMCHamiltonian::evaluateIonDerivsDeterministic(), QMCHamiltonian::evaluateIonDerivsDeterministicFast(), ACForce::f_epsilon_, ACForce::fastDerivatives_, ParticleSet::G, TrialWaveFunction::G, ParticleSet::getTotalNum(), ACForce::ham_, ACForce::hf_force_, ACForce::ions_, ACForce::psi_, ACForce::psi_wrapper_, ACForce::pulay_force_, ACForce::reg_epsilon_, ACForce::sw_grad_, ACForce::sw_pulay_, ACForce::swt_, ACForce::useSpaceWarp_, OperatorBase::value_, and ACForce::wf_grad_.

Referenced by qmcplusplus::TEST_CASE().

 {
   hf_force_    = 0;
   pulay_force_ = 0;
   wf_grad_     = 0;
   sw_pulay_    = 0;
   sw_grad_     = 0;
 
 
   //This function returns d/dR of the sum of all observables in the physical hamiltonian.
   //Note that the sign will be flipped based on definition of force = -d/dR.
   if (fastDerivatives_)
     value_ = ham_.evaluateIonDerivsDeterministicFast(P, ions_, psi_, psi_wrapper_, hf_force_, wf_grad_);
   else
     value_ = ham_.evaluateIonDerivsDeterministic(P, ions_, psi_, hf_force_, pulay_force_, wf_grad_);
 
   if (useSpaceWarp_)
   {
     Forces el_grad;
     el_grad.resize(P.getTotalNum());
     el_grad = 0;
 
     ham_.evaluateElecGrad(P, psi_, el_grad, delta_);
     swt_.computeSWT(P, ions_, el_grad, P.G, sw_pulay_, sw_grad_);
   }
 
   //Now we compute the regularizer.
   //WE ASSUME THAT psi_.evaluateLog(P) HAS ALREADY BEEN CALLED AND Grad(logPsi)
   //IS ALREADY UP TO DATE FOR THIS CONFIGURATION.
 
   f_epsilon_ = compute_regularizer_f(psi_.G, reg_epsilon_);
 
 
   return 0.0;
 };

◆ get()

bool get ( std::ostream & os ) const

finalvirtual

write about the class

Implements OperatorBase.

Definition at line 90 of file ACForce.cpp.

Referenced by qmcplusplus::TEST_CASE().

90 { return true; }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements OperatorBase.

Definition at line 38 of file ACForce.h.

38 { return "ACForce"; }

◆ makeClone() [1/2]

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

finalvirtual

Cloning.

Implements OperatorBase.

Definition at line 46 of file ACForce.cpp.

References APP_ABORT.

Referenced by ACForce::add2Hamiltonian(), and qmcplusplus::TEST_CASE().

 {
   APP_ABORT("ACForce::makeClone(ParticleSet&,TrialWaveFunction&) shouldn't be called");
   return nullptr;
 }

◆ makeClone() [2/2]

std::unique_ptr< OperatorBase > makeClone	(	ParticleSet &	qp,
		TrialWaveFunction &	psi,
		QMCHamiltonian &	H
	)

Definition at line 52 of file ACForce.cpp.

References ACForce::delta_, ACForce::fastDerivatives_, ACForce::first_force_index_, ACForce::ions_, ACForce::reg_epsilon_, and ACForce::useSpaceWarp_.

 {
   std::unique_ptr<ACForce> myclone = std::make_unique<ACForce>(ions_, qp, psi_in, ham_in);
   myclone->fastDerivatives_        = fastDerivatives_;
   myclone->useSpaceWarp_           = useSpaceWarp_;
   myclone->first_force_index_      = first_force_index_;
   myclone->reg_epsilon_            = reg_epsilon_;
   myclone->delta_                  = delta_;
   return myclone;
 }

◆ put()

bool put ( xmlNodePtr cur )

finalvirtual

I/O Routines.

Implements OperatorBase.

Definition at line 63 of file ACForce.cpp.

References OhmmsAttributeSet::add(), qmcplusplus::app_log(), ACForce::delta_, ACForce::fastDerivatives_, OhmmsAttributeSet::put(), ACForce::reg_epsilon_, SpaceWarpTransformation::setPow(), ACForce::swt_, and ACForce::useSpaceWarp_.

Referenced by qmcplusplus::TEST_CASE().

 {
   std::string ionionforce("yes");
   RealType swpow(4);
   OhmmsAttributeSet attr;
   attr.add(useSpaceWarp_, "spacewarp", {false}); //"yes" or "no"
   attr.add(swpow, "swpow");                      //Real number"
   attr.add(delta_, "delta");                     //Real number"
   attr.add(reg_epsilon_, "epsilon");
   attr.add(fastDerivatives_, "fast_derivatives", {false});
   attr.put(cur);
   if (reg_epsilon_ < 0)
     throw std::runtime_error("ACForce::put(): epsilon<0 not allowed.");
   if (fastDerivatives_)
     app_log() << "ACForce is using the fast force algorithm\n";
   else
     app_log() << "ACForce is using the default algorithm\n";
   swt_.setPow(swpow);
 
   if (useSpaceWarp_)
     app_log() << "ACForce is using space warp with power=" << swpow << std::endl;
   else
     app_log() << "ACForce is not using space warp\n";
 
   return true;
 }

◆ resetTargetParticleSet()

void resetTargetParticleSet ( ParticleSet & P )

finalvirtual

Initialization/assignment.

Implements OperatorBase.

Definition at line 137 of file ACForce.cpp.

Referenced by qmcplusplus::TEST_CASE().

137 {}

◆ setObservables()

void setObservables ( PropertySetType & plist )

finalvirtual

Set the values evaluated by this object to plist Default implementation is to assign Value which is updated by evaluate function using my_index_.

Parameters

plist RecordNameProperty

Reimplemented from OperatorBase.

Definition at line 163 of file ACForce.cpp.

References ACForce::f_epsilon_, ACForce::first_force_index_, ParticleSet::getTotalNum(), ACForce::hf_force_, ACForce::ions_, OHMMS_DIM, ACForce::pulay_force_, ACForce::sw_grad_, ACForce::sw_pulay_, OperatorBase::value_, and ACForce::wf_grad_.

 {
   // TODO : bounds check for plist
 
   int myindex = first_force_index_;
   for (int iat = 0; iat < ions_.getTotalNum(); iat++)
   {
     for (int iondim = 0; iondim < OHMMS_DIM; iondim++)
     {
       //Flipping the sign, since these terms currently store d/dR values.
       // add the minus one to be a force.
       plist[myindex++] = -hf_force_[iat][iondim] * f_epsilon_;
       plist[myindex++] = -(pulay_force_[iat][iondim] + sw_pulay_[iat][iondim]) * f_epsilon_;
       plist[myindex++] = -value_ * (wf_grad_[iat][iondim] + sw_grad_[iat][iondim]) * f_epsilon_;
       plist[myindex++] = -(wf_grad_[iat][iondim] + sw_grad_[iat][iondim]) * f_epsilon_;
     }
   }
 };

◆ setParticlePropertyList()

void setParticlePropertyList	(	PropertySetType &	plist,
		int	offset
	)

finalvirtual

Reimplemented from OperatorBase.

Definition at line 181 of file ACForce.cpp.

References ACForce::f_epsilon_, ACForce::first_force_index_, ParticleSet::getTotalNum(), ACForce::hf_force_, ACForce::ions_, OHMMS_DIM, ACForce::pulay_force_, ACForce::sw_grad_, ACForce::sw_pulay_, OperatorBase::value_, and ACForce::wf_grad_.

 {
   int myindex = first_force_index_ + offset;
   for (int iat = 0; iat < ions_.getTotalNum(); iat++)
   {
     for (int iondim = 0; iondim < OHMMS_DIM; iondim++)
     {
       plist[myindex++] = -hf_force_[iat][iondim] * f_epsilon_;
       plist[myindex++] = -(pulay_force_[iat][iondim] + sw_pulay_[iat][iondim]) * f_epsilon_;
       plist[myindex++] = -value_ * (wf_grad_[iat][iondim] + sw_grad_[iat][iondim]) * f_epsilon_;
       plist[myindex++] = -(wf_grad_[iat][iondim] + sw_grad_[iat][iondim]) * f_epsilon_;
     }
   }
 };