Inheritance diagram for Backflow_ee_kSpace:

Collaboration diagram for Backflow_ee_kSpace:

Public Member Functions
	Backflow_ee_kSpace (ParticleSet &ions, ParticleSet &els)

void	initialize (ParticleSet &P, std::vector< RealType > &yk)

void	resize (int NT)

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

void	addFunc (int ia, int ib)

void	registerData (WFBufferType &buf) override

void	reportStatus (std::ostream &os) override

void	resetParameters (const opt_variables_type &active) override

void	checkInVariables (opt_variables_type &active) override

void	checkOutVariables (const opt_variables_type &active) override

bool	isOptimizable () override

int	indexOffset () override

void	acceptMove (int iat, int UpdateMode) override

void	restore (int iat, int UpdateType) override

void	evaluate (const ParticleSet &P, ParticleSet &QP) override
	calculate quasi-particle coordinates only More...

void	evaluate (const ParticleSet &P, ParticleSet &QP, GradVector &Bmat, HessMatrix &Amat)

void	evaluate (const ParticleSet &P, ParticleSet &QP, GradMatrix &Bmat_full, HessMatrix &Amat) override
	calculate quasi-particle coordinates, Bmat and Amat More...

void	evaluatePbyP (const ParticleSet &P, ParticleSet::ParticlePos &newQP, const std::vector< int > &index) override
	calculate quasi-particle coordinates after pbyp move More...

void	evaluatePbyP (const ParticleSet &P, int iat, ParticleSet::ParticlePos &newQP) override
	calculate quasi-particle coordinates after pbyp move More...

void	evaluatePbyP (const ParticleSet &P, ParticleSet::ParticlePos &newQP, const std::vector< int > &index, HessMatrix &Amat) override
	calculate quasi-particle coordinates and Amat after pbyp move More...

void	evaluatePbyP (const ParticleSet &P, int iat, ParticleSet::ParticlePos &newQP, HessMatrix &Amat) override
	calculate quasi-particle coordinates and Amat after pbyp move More...

void	evaluatePbyP (const ParticleSet &P, ParticleSet::ParticlePos &newQP, const std::vector< int > &index, GradMatrix &Bmat, HessMatrix &Amat) override
	calculate quasi-particle coordinates and Amat after pbyp move More...

void	evaluatePbyP (const ParticleSet &P, int iat, ParticleSet::ParticlePos &newQP, GradMatrix &Bmat, HessMatrix &Amat) override
	calculate quasi-particle coordinates and Amat after pbyp move More...

void	evaluateBmatOnly (const ParticleSet &P, GradMatrix &Bmat_full) override
	calculate only Bmat This is used in pbyp moves, in updateBuffer() More...

void	evaluateWithDerivatives (const ParticleSet &P, ParticleSet &QP, GradMatrix &Bmat_full, HessMatrix &Amat, GradMatrix &Cmat, GradMatrix &Ymat, HessArray &Xmat) override
	calculate quasi-particle coordinates, Bmat and Amat calculate derivatives wrt to variational parameters More...

Public Member Functions inherited from BackflowFunctionBase
	BackflowFunctionBase (ParticleSet &ions, ParticleSet &els)

void	resize (int NT, int NC)

virtual	~BackflowFunctionBase ()

int	setParamIndex (int n)

void	updateBuffer (WFBufferType &buf)

void	copyFromBuffer (WFBufferType &buf)

Public Attributes
bool	Optimize

int	numParams

std::vector< RealType >	Fk

std::vector< int >	offsetPrms

int	NumGroups

int	NumKShells

int	NumKVecs

Vector< ComplexType >	Rhok

Matrix< int >	PairID

opt_variables_type	myVars
	set of variables to be optimized More...

Public Attributes inherited from BackflowFunctionBase
ParticleSet &	CenterSys
	Reference to the center. More...

int	NumCenters
	number of centers, e.g., ions More...

int	NumTargets
	number of quantum particles More...

int	numParams

int	indexOfFirstParam

std::vector< TinyVector< RealType, 3 > >	derivs

Matrix< PosType >	UIJ

Vector< PosType >	UIJ_temp

HessMatrix	AIJ

HessVector	AIJ_temp

GradMatrix	BIJ

GradVector	BIJ_temp

RealType *	FirstOfU

RealType *	LastOfU

RealType *	FirstOfA

RealType *	LastOfA

RealType *	FirstOfB

RealType *	LastOfB

bool	uniqueFunctions

opt_variables_type	myVars

Private Types
using	ComplexType = QMCTraits::ComplexType

using	opt_variables_type = optimize::VariableSet
	typedef for real values More...

Additional Inherited Members
Public Types inherited from BackflowFunctionBase
enum	{ DIM = OHMMS_DIM }

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	RealType = OHMMS_PRECISION

using	IndexType = int

using	PosType = TinyVector< RealType, DIM >

using	GradType = TinyVector< RealType, DIM >

using	HessType = Tensor< RealType, DIM >

using	IndexVector = Vector< IndexType >

using	GradVector = Vector< GradType >

using	GradMatrix = Matrix< GradType >

using	HessVector = Vector< HessType >

using	HessMatrix = Matrix< HessType >

using	HessArray = Array< HessType, 3 >

Detailed Description

Definition at line 26 of file Backflow_ee_kSpace.h.

Member Typedef Documentation

◆ ComplexType

using ComplexType = QMCTraits::ComplexType

private

Definition at line 28 of file Backflow_ee_kSpace.h.

◆ opt_variables_type

using opt_variables_type = optimize::VariableSet

private

typedef for real values

typedef for variableset: this is going to be replaced

Definition at line 32 of file Backflow_ee_kSpace.h.

Constructor & Destructor Documentation

◆ Backflow_ee_kSpace()

Backflow_ee_kSpace	(	ParticleSet &	ions,
		ParticleSet &	els
	)

inline

Definition at line 50 of file Backflow_ee_kSpace.h.

References ParticleSet::GroupID, ParticleSet::groups(), Backflow_ee_kSpace::NumGroups, Backflow_ee_kSpace::numParams, BackflowFunctionBase::NumTargets, Backflow_ee_kSpace::offsetPrms, Backflow_ee_kSpace::Optimize, Backflow_ee_kSpace::PairID, Backflow_ee_kSpace::resize(), and Matrix< T, Alloc >::resize().

                                                           : BackflowFunctionBase(ions, els)
   {
     Optimize  = false;
     numParams = 0;
     resize(NumTargets);
     NumGroups = els.groups();
     PairID.resize(NumTargets, NumTargets);
     for (int i = 0; i < NumTargets; ++i)
       for (int j = 0; j < NumTargets; ++j)
         PairID(i, j) = els.GroupID[i] * NumGroups + els.GroupID[j];
     offsetPrms.resize(NumGroups * NumGroups, 0);
   }

Member Function Documentation

◆ acceptMove()

void acceptMove	(	int	iat,
		int	UpdateMode
	)

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 173 of file Backflow_ee_kSpace.h.

References BackflowFunctionBase::AIJ, BackflowFunctionBase::BIJ, BackflowFunctionBase::ORB_PBYP_ALL, BackflowFunctionBase::ORB_PBYP_PARTIAL, BackflowFunctionBase::ORB_PBYP_RATIO, Matrix< T, Alloc >::rows(), and BackflowFunctionBase::UIJ.

   {
     int num;
     switch (UpdateMode)
     {
     case ORB_PBYP_RATIO:
       num = UIJ.rows();
       for (int i = 0; i < num; i++)
       {
         //            UIJ(iat,i) = UIJ_temp(i);
         //            UIJ(i,iat) = -1.0*UIJ_temp(i);
       }
       break;
     case ORB_PBYP_PARTIAL:
       num = UIJ.rows();
       for (int i = 0; i < num; i++)
       {
         //            UIJ(iat,i) = UIJ_temp(i);
         //            UIJ(i,iat) = -1.0*UIJ_temp(i);
       }
       num = AIJ.rows();
       for (int i = 0; i < num; i++)
       {
         //            AIJ(iat,i) = AIJ_temp(i);
         //            AIJ(i,iat) = AIJ_temp(i);
       }
       break;
     case ORB_PBYP_ALL:
       num = UIJ.rows();
       for (int i = 0; i < num; i++)
       {
         //            UIJ(iat,i) = UIJ_temp(i);
         //            UIJ(i,iat) = -1.0*UIJ_temp(i);
       }
       num = AIJ.rows();
       for (int i = 0; i < num; i++)
       {
         //            AIJ(iat,i) = AIJ_temp(i);
         //            AIJ(i,iat) = AIJ_temp(i);
       }
       num = BIJ.rows();
       for (int i = 0; i < num; i++)
       {
         //            BIJ(iat,i) = BIJ_temp(i);
         //            BIJ(i,iat) = -1.0*BIJ_temp(i);
       }
       break;
     default:
       num = UIJ.rows();
       for (int i = 0; i < num; i++)
       {
         //            UIJ(iat,i) = UIJ_temp(i);
         //            UIJ(i,iat) = -1.0*UIJ_temp(i);
       }
       num = AIJ.rows();
       for (int i = 0; i < num; i++)
       {
         //            AIJ(iat,i) = AIJ_temp(i);
         //            AIJ(i,iat) = AIJ_temp(i);
       }
       num = BIJ.rows();
       for (int i = 0; i < num; i++)
       {
         //            BIJ(iat,i) = BIJ_temp(i);
         //            BIJ(i,iat) = -1.0*BIJ_temp(i);
       }
       break;
     }
     //      UIJ_temp=0.0;
     //      AIJ_temp=0.0;
     //      BIJ_temp=0.0;
   }

◆ addFunc()

void addFunc	(	int	ia,
		int	ib
	)

inline

Definition at line 101 of file Backflow_ee_kSpace.h.

Referenced by BackflowBuilder::makeLongRange_twoBody().

   {
     /*
           uniqueRadFun.push_back(rf);
           if(first) {
             // initialize all with rf the first time
             for(int i=0; i<RadFun.size(); i++)
               RadFun[i]=rf;
             first=false;
           } else {
             RadFun[ia*NumGroups+ib] = rf;
             RadFun[ib*NumGroups+ia] = rf;
           }
     */
   }

◆ checkInVariables()

void checkInVariables ( opt_variables_type & active )

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 151 of file Backflow_ee_kSpace.h.

References VariableSet::insertFrom(), Backflow_ee_kSpace::myVars, and Backflow_ee_kSpace::Optimize.

   {
     if (Optimize)
       active.insertFrom(myVars);
   }

◆ checkOutVariables()

void checkOutVariables ( const opt_variables_type & active )

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 157 of file Backflow_ee_kSpace.h.

References VariableSet::getIndex(), Backflow_ee_kSpace::myVars, and Backflow_ee_kSpace::Optimize.

   {
     if (Optimize)
       myVars.getIndex(active);
   }

◆ evaluate() [1/3]

void evaluate	(	const ParticleSet &	P,
		ParticleSet &	QP
	)

inlineoverridevirtual

calculate quasi-particle coordinates only

Implements BackflowFunctionBase.

Definition at line 255 of file Backflow_ee_kSpace.h.

   {
     throw std::runtime_error("Backflow_ee_kSpace::evaluate not implemented. There was an implementation with"
                              " complex-valued storage that may be resurrected using real-valued storage.");
   }

◆ evaluate() [2/3]

void evaluate	(	const ParticleSet &	P,
		ParticleSet &	QP,
		GradVector &	Bmat,
		HessMatrix &	Amat
	)

inline

Definition at line 261 of file Backflow_ee_kSpace.h.

References APP_ABORT.

   {
     APP_ABORT("This shouldn't be called: Backflow_ee_kSpace::evaluate(Bmat)");
   }

◆ evaluate() [3/3]

void evaluate	(	const ParticleSet &	P,
		ParticleSet &	QP,
		GradMatrix &	Bmat_full,
		HessMatrix &	Amat
	)

inlineoverridevirtual

calculate quasi-particle coordinates, Bmat and Amat

Implements BackflowFunctionBase.

Definition at line 269 of file Backflow_ee_kSpace.h.

   {
     throw std::runtime_error("Backflow_ee_kSpace::evaluate not implemented. There was an implementation with"
                              " complex-valued storage that may be resurrected using real-valued storage.");
   }

◆ evaluateBmatOnly()

void evaluateBmatOnly	(	const ParticleSet &	P,
		GradMatrix &	Bmat_full
	)

inlineoverridevirtual

calculate only Bmat This is used in pbyp moves, in updateBuffer()

Implements BackflowFunctionBase.

Definition at line 319 of file Backflow_ee_kSpace.h.

319 {}

◆ evaluatePbyP() [1/6]

void evaluatePbyP	(	const ParticleSet &	P,
		ParticleSet::ParticlePos &	newQP,
		const std::vector< int > &	index
	)

inlineoverridevirtual

calculate quasi-particle coordinates after pbyp move

Implements BackflowFunctionBase.

Definition at line 277 of file Backflow_ee_kSpace.h.

280 {}

◆ evaluatePbyP() [2/6]

void evaluatePbyP	(	const ParticleSet &	P,
		int	iat,
		ParticleSet::ParticlePos &	newQP
	)

inlineoverridevirtual

calculate quasi-particle coordinates after pbyp move

Implements BackflowFunctionBase.

Definition at line 284 of file Backflow_ee_kSpace.h.

284 {}

◆ evaluatePbyP() [3/6]

void evaluatePbyP	(	const ParticleSet &	P,
		ParticleSet::ParticlePos &	newQP,
		const std::vector< int > &	index,
		HessMatrix &	Amat
	)

inlineoverridevirtual

calculate quasi-particle coordinates and Amat after pbyp move

Implements BackflowFunctionBase.

Definition at line 288 of file Backflow_ee_kSpace.h.

292 {}

◆ evaluatePbyP() [4/6]

void evaluatePbyP	(	const ParticleSet &	P,
		int	iat,
		ParticleSet::ParticlePos &	newQP,
		HessMatrix &	Amat
	)

inlineoverridevirtual

calculate quasi-particle coordinates and Amat after pbyp move

Implements BackflowFunctionBase.

Definition at line 296 of file Backflow_ee_kSpace.h.

296 {}

◆ evaluatePbyP() [5/6]

void evaluatePbyP	(	const ParticleSet &	P,
		ParticleSet::ParticlePos &	newQP,
		const std::vector< int > &	index,
		GradMatrix &	Bmat,
		HessMatrix &	Amat
	)

inlineoverridevirtual

calculate quasi-particle coordinates and Amat after pbyp move

Implements BackflowFunctionBase.

Definition at line 300 of file Backflow_ee_kSpace.h.

305 {}

◆ evaluatePbyP() [6/6]

void evaluatePbyP	(	const ParticleSet &	P,
		int	iat,
		ParticleSet::ParticlePos &	newQP,
		GradMatrix &	Bmat,
		HessMatrix &	Amat
	)

inlineoverridevirtual

calculate quasi-particle coordinates and Amat after pbyp move

Implements BackflowFunctionBase.

Definition at line 309 of file Backflow_ee_kSpace.h.

314 {}

◆ evaluateWithDerivatives()

void evaluateWithDerivatives	(	const ParticleSet &	P,
		ParticleSet &	QP,
		GradMatrix &	Bmat_full,
		HessMatrix &	Amat,
		GradMatrix &	Cmat,
		GradMatrix &	Ymat,
		HessArray &	Xmat
	)

inlineoverridevirtual

calculate quasi-particle coordinates, Bmat and Amat calculate derivatives wrt to variational parameters

Implements BackflowFunctionBase.

Definition at line 324 of file Backflow_ee_kSpace.h.

331 {}

◆ indexOffset()

int indexOffset ( )

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 165 of file Backflow_ee_kSpace.h.

References Backflow_ee_kSpace::myVars, Backflow_ee_kSpace::Optimize, and VariableSet::where().

   {
     if (Optimize)
       return myVars.where(0);
     else
       return 0;
   }

◆ initialize()

void initialize	(	ParticleSet &	P,
		std::vector< RealType > &	yk
	)

inline

Definition at line 63 of file Backflow_ee_kSpace.h.

References Backflow_ee_kSpace::Fk, ParticleSet::getSimulationCell(), Backflow_ee_kSpace::NumKShells, Backflow_ee_kSpace::NumKVecs, Backflow_ee_kSpace::numParams, Backflow_ee_kSpace::Optimize, Vector< T, Alloc >::resize(), and Backflow_ee_kSpace::Rhok.

Referenced by BackflowBuilder::makeLongRange_twoBody().

   {
     NumKShells = yk.size();
     Fk         = yk;
     NumKVecs   = P.getSimulationCell().getKLists().kshell[NumKShells + 1];
     Rhok.resize(NumKVecs);
     if (Optimize)
       numParams = NumKShells;
   }

◆ isOptimizable()

bool isOptimizable ( )

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 163 of file Backflow_ee_kSpace.h.

References Backflow_ee_kSpace::Optimize.

163 { return Optimize; }

qmcplusplus::Backflow_ee_kSpace::Optimize

bool Optimize

Definition: Backflow_ee_kSpace.h:36

◆ makeClone()

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

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 75 of file Backflow_ee_kSpace.h.

References BackflowFunctionBase::CenterSys, qmcplusplus::clone, and BackflowFunctionBase::NumTargets.

   {
     auto clone = std::make_unique<Backflow_ee_kSpace>(CenterSys, tqp);
     clone->resize(NumTargets);
     //       clone->uniqueRadFun.resize(uniqueRadFun.size());
     //       clone->RadFun.resize(RadFun.size());
     /*
     for(int i=0; i<uniqueRadFun.size(); i++)
       clone->uniqueRadFun[i] = new FT(*(uniqueRadFun[i]));
     for(int i=0; i<RadFun.size(); i++)
     {
       bool done=false;
       for(int k=0; k<uniqueRadFun.size(); k++)
         if(RadFun[i] == uniqueRadFun[k]) {
           done=true;
           clone->RadFun[i] = clone->uniqueRadFun[k];
           break;
         }
       if(!done) {
         APP_ABORT("Error cloning Backflow_ee_kSpace object. \n");
       }
     }
     */
     return clone;
   }

◆ registerData()

void registerData ( WFBufferType & buf )

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 117 of file Backflow_ee_kSpace.h.

   {
     /*
           FirstOfU = &(UIJ(0,0)[0]);
           LastOfU = FirstOfU + OHMMS_DIM*NumTargets*NumTargets;
           FirstOfA = &(AIJ(0,0)[0]);
           LastOfA = FirstOfA + OHMMS_DIM*OHMMS_DIM*NumTargets*NumTargets;
           FirstOfB = &(BIJ(0,0)[0]);
           LastOfB = FirstOfB + OHMMS_DIM*NumTargets*NumTargets;
           buf.add(FirstOfU,LastOfU);
           buf.add(FirstOfA,LastOfA);
           buf.add(FirstOfB,LastOfB);
     */
   }

◆ reportStatus()

void reportStatus ( std::ostream & os )

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 132 of file Backflow_ee_kSpace.h.

References Backflow_ee_kSpace::myVars, and VariableSet::print().

132 { myVars.print(os); }

optimize::VariableSet::print

void print(std::ostream &os, int leftPadSpaces=0, bool printHeader=false) const

Definition: VariableSet.cpp:195

qmcplusplus::Backflow_ee_kSpace::myVars

opt_variables_type myVars

set of variables to be optimized

Definition: Backflow_ee_kSpace.h:48

◆ resetParameters()

void resetParameters ( const opt_variables_type & active )

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 134 of file Backflow_ee_kSpace.h.

References Backflow_ee_kSpace::Fk, Backflow_ee_kSpace::myVars, Backflow_ee_kSpace::Optimize, and VariableSet::where().

   {
     if (Optimize)
     {
       for (int i = 0; i < Fk.size(); ++i)
       {
         int loc = myVars.where(i);
         if (loc >= 0)
         {
           myVars[i] = active[loc];
           Fk[i]     = std::real(myVars[i]);
           //Fk[i] = myVars[i] = active[loc];
         }
       }
     }
   }

◆ resize()

void resize ( int NT )

inline

Definition at line 73 of file Backflow_ee_kSpace.h.

References BackflowFunctionBase::NumTargets.

Referenced by Backflow_ee_kSpace::Backflow_ee_kSpace().

73 { NumTargets = NT; }

qmcplusplus::BackflowFunctionBase::NumTargets

int NumTargets

number of quantum particles

Definition: BackflowFunctionBase.h:71

◆ restore()

void restore	(	int	iat,
		int	UpdateType
	)

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 246 of file Backflow_ee_kSpace.h.

   {
     //      UIJ_temp=0.0;
     //      AIJ_temp=0.0;
     //      BIJ_temp=0.0;
   }

Member Data Documentation

◆ Fk

std::vector<RealType> Fk

Definition at line 38 of file Backflow_ee_kSpace.h.

Referenced by Backflow_ee_kSpace::initialize(), and Backflow_ee_kSpace::resetParameters().

◆ myVars

opt_variables_type myVars

set of variables to be optimized

Definition at line 48 of file Backflow_ee_kSpace.h.

Referenced by Backflow_ee_kSpace::checkInVariables(), Backflow_ee_kSpace::checkOutVariables(), Backflow_ee_kSpace::indexOffset(), BackflowBuilder::makeLongRange_twoBody(), Backflow_ee_kSpace::reportStatus(), and Backflow_ee_kSpace::resetParameters().

◆ NumGroups

int NumGroups

Definition at line 40 of file Backflow_ee_kSpace.h.

Referenced by Backflow_ee_kSpace::Backflow_ee_kSpace().

◆ NumKShells

int NumKShells

Definition at line 41 of file Backflow_ee_kSpace.h.

Referenced by Backflow_ee_kSpace::initialize(), and BackflowBuilder::makeLongRange_twoBody().

◆ NumKVecs

int NumKVecs

Definition at line 42 of file Backflow_ee_kSpace.h.

Referenced by Backflow_ee_kSpace::initialize().

◆ numParams

int numParams

Definition at line 37 of file Backflow_ee_kSpace.h.

Referenced by Backflow_ee_kSpace::Backflow_ee_kSpace(), Backflow_ee_kSpace::initialize(), and BackflowBuilder::makeLongRange_twoBody().

◆ offsetPrms

std::vector<int> offsetPrms

Definition at line 39 of file Backflow_ee_kSpace.h.

Referenced by Backflow_ee_kSpace::Backflow_ee_kSpace().

◆ Optimize

bool Optimize

Definition at line 36 of file Backflow_ee_kSpace.h.

Referenced by Backflow_ee_kSpace::Backflow_ee_kSpace(), Backflow_ee_kSpace::checkInVariables(), Backflow_ee_kSpace::checkOutVariables(), Backflow_ee_kSpace::indexOffset(), Backflow_ee_kSpace::initialize(), Backflow_ee_kSpace::isOptimizable(), BackflowBuilder::makeLongRange_twoBody(), and Backflow_ee_kSpace::resetParameters().

◆ PairID

Matrix<int> PairID

Definition at line 46 of file Backflow_ee_kSpace.h.

Referenced by Backflow_ee_kSpace::Backflow_ee_kSpace().

◆ Rhok

Vector<ComplexType> Rhok

Definition at line 44 of file Backflow_ee_kSpace.h.

Referenced by Backflow_ee_kSpace::initialize().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/Fermion/Backflow_ee_kSpace.h

Public Member Functions

Public Attributes

Private Types

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ ComplexType

◆ opt_variables_type

Constructor & Destructor Documentation

◆ Backflow_ee_kSpace()

Member Function Documentation

◆ acceptMove()

◆ addFunc()

◆ checkInVariables()

◆ checkOutVariables()

◆ evaluate() [1/3]

◆ evaluate() [2/3]

◆ evaluate() [3/3]

◆ evaluateBmatOnly()

◆ evaluatePbyP() [1/6]

◆ evaluatePbyP() [2/6]

◆ evaluatePbyP() [3/6]

◆ evaluatePbyP() [4/6]

◆ evaluatePbyP() [5/6]

◆ evaluatePbyP() [6/6]

◆ evaluateWithDerivatives()

◆ indexOffset()

◆ initialize()

◆ isOptimizable()

◆ makeClone()

◆ registerData()

◆ reportStatus()

◆ resetParameters()

◆ resize()

◆ restore()

Member Data Documentation

◆ Fk

◆ myVars

◆ NumGroups

◆ NumKShells

◆ NumKVecs

◆ numParams

◆ offsetPrms

◆ Optimize

◆ PairID

◆ Rhok