Inheritance diagram for Backflow_eI< FT >:

Collaboration diagram for Backflow_eI< FT >:

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

	Backflow_eI (ParticleSet &ions, ParticleSet &els, FT *RF)

std::unique_ptr< BackflowFunctionBase >	makeClone (ParticleSet &tqp) const 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	registerData (WFBufferType &buf) 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_full, HessMatrix &Amat) override
	calculate quasi-particle coordinates, Bmat and Amat after pbyp move More...

void	evaluatePbyP (const ParticleSet &P, int iat, ParticleSet::ParticlePos &newQP, GradMatrix &Bmat_full, HessMatrix &Amat) override
	calculate quasi-particle coordinates, Bmat 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
std::vector< FT * >	RadFun

std::vector< std::unique_ptr< FT > >	uniqueRadFun

std::vector< int >	offsetPrms

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 Attributes
const int	myTableIndex_
	distance table index 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

template<class FT>
class qmcplusplus::Backflow_eI< FT >

Definition at line 26 of file Backflow_eI.h.

Constructor & Destructor Documentation

◆ Backflow_eI() [1/2]

Backflow_eI	(	ParticleSet &	ions,
		ParticleSet &	els
	)

inline

Definition at line 37 of file Backflow_eI.h.

References BackflowFunctionBase::NumCenters, BackflowFunctionBase::NumTargets, and BackflowFunctionBase::resize().

                                                    : BackflowFunctionBase(ions, els), myTableIndex_(els.addTable(ions))
   {
     resize(NumTargets, NumCenters);
   }

◆ Backflow_eI() [2/2]

Backflow_eI	(	ParticleSet &	ions,
		ParticleSet &	els,
		FT *	RF
	)

inline

Definition at line 43 of file Backflow_eI.h.

References BackflowFunctionBase::NumCenters, Backflow_eI< FT >::RadFun, and Backflow_eI< FT >::uniqueRadFun.

       : BackflowFunctionBase(ions, els), myTableIndex_(els.addTable(ions))
   {
     // same radial function for all centers by default
     uniqueRadFun.push_back(RF);
     for (int i = 0; i < NumCenters; i++)
       RadFun.push_back(RF);
   }

Member Function Documentation

◆ acceptMove()

void acceptMove	(	int	iat,
		int	UpdateMode
	)

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 122 of file Backflow_eI.h.

References BackflowFunctionBase::AIJ, BackflowFunctionBase::AIJ_temp, BackflowFunctionBase::BIJ, BackflowFunctionBase::BIJ_temp, Matrix< T, Alloc >::cols(), BackflowFunctionBase::ORB_PBYP_ALL, BackflowFunctionBase::ORB_PBYP_PARTIAL, BackflowFunctionBase::ORB_PBYP_RATIO, BackflowFunctionBase::UIJ, and BackflowFunctionBase::UIJ_temp.

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

◆ checkInVariables()

void checkInVariables ( opt_variables_type & active )

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 99 of file Backflow_eI.h.

References Backflow_eI< FT >::uniqueRadFun.

   {
     for (int i = 0; i < uniqueRadFun.size(); i++)
       uniqueRadFun[i]->checkInVariablesExclusive(active);
   }

◆ checkOutVariables()

void checkOutVariables ( const opt_variables_type & active )

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 105 of file Backflow_eI.h.

References Backflow_eI< FT >::uniqueRadFun.

   {
     for (int i = 0; i < uniqueRadFun.size(); i++)
       uniqueRadFun[i]->checkOutVariables(active);
   }

◆ evaluate() [1/3]

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

inlineoverridevirtual

calculate quasi-particle coordinates only

Implements BackflowFunctionBase.

Definition at line 190 of file Backflow_eI.h.

References APP_ABORT.

   {
     APP_ABORT("Backflow_eI.h::evaluate(P,QP) not implemented for SoA\n");
     //RealType du, d2u;
     //const auto& myTable = P.getDistTableAB(myTableIndex_);
     //for (int i = 0; i < myTable.sources(); i++)
     //{
     //  for (int nn = myTable.M[i]; nn < myTable.M[i + 1]; nn++)
     //  {
     //    int j        = myTable.J[nn];
     //    RealType uij = RadFun[i]->evaluate(myTable.r(nn), du, d2u);
     //    QP.R[j] += (UIJ(j, i) = uij * myTable.dr(nn)); // dr(ij) = r_j-r_i
     //  }
     //}
   }

◆ evaluate() [2/3]

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

inline

Definition at line 207 of file Backflow_eI.h.

References APP_ABORT.

   {
     APP_ABORT("Backflow_eI.h::evaluate(P,QP,Bmat_vec,Amat) not implemented for SoA\n");
     //RealType du, d2u;
     //const auto& myTable = P.getDistTableAB(myTableIndex_);
     //for (int i = 0; i < myTable.sources(); i++)
     //{
     //  for (int nn = myTable.M[i]; nn < myTable.M[i + 1]; nn++)
     //  {
     //    int j        = myTable.J[nn];
     //    RealType uij = RadFun[i]->evaluate(myTable.r(nn), du, d2u);
     //    //PosType u = uij*myTable.dr(nn);
     //    du *= myTable.rinv(nn);
     //    QP.R[j] += (UIJ(j, i) = uij * myTable.dr(nn));
     //    HessType& hess = AIJ(j, i);
     //    hess           = du * outerProduct(myTable.dr(nn), myTable.dr(nn));
     //    hess[0] += uij;
     //    hess[4] += uij;
     //    hess[8] += uij;
     //    Amat(j, j) += hess;
     //    //u = (d2u+4.0*du)*myTable.dr(nn);
     //    Bmat[j] += (BIJ(j, i) = (d2u + 4.0 * du) * myTable.dr(nn));
     //  }
     //}
   }

◆ 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 236 of file Backflow_eI.h.

References BackflowFunctionBase::AIJ, BackflowFunctionBase::BIJ, DistanceTableAB::getDistRow(), ParticleSet::getDistTableAB(), ParticleSet::getTotalNum(), Backflow_eI< FT >::myTableIndex_, BackflowFunctionBase::NumCenters, qmcplusplus::outerProduct(), ParticleSet::R, Backflow_eI< FT >::RadFun, and BackflowFunctionBase::UIJ.

   {
     RealType du, d2u;
     const auto& myTable = P.getDistTableAB(myTableIndex_);
     for (int jel = 0; jel < P.getTotalNum(); jel++)
     {
       const auto& dist  = myTable.getDistRow(jel);
       const auto& displ = myTable.getDisplRow(jel);
       for (int iat = 0; iat < NumCenters; iat++)
       {
         if (dist[iat] > 0)
         {
           RealType uij = RadFun[iat]->evaluate(dist[iat], du, d2u);
           du /= dist[iat];
           QP.R[jel] += (UIJ(jel, iat) = -uij * displ[iat]);
           HessType& hess = AIJ(jel, iat);
           hess           = du * outerProduct(displ[iat], displ[iat]);
           hess[0] += uij;
           hess[4] += uij;
           hess[8] += uij;
           Amat(jel, jel) += hess;
           // this will create problems with QMC_COMPLEX, because Bmat is ValueType and dr is RealType
           //u = (d2u+4.0*du)*myTable.dr(nn);
           Bmat_full(jel, jel) += (BIJ(jel, iat) = -(d2u + 4.0 * du) * displ[iat]);
         }
       }
     }
   }

◆ 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 406 of file Backflow_eI.h.

References APP_ABORT.

   {
     APP_ABORT("Backflow_eI.h::evaluateBmatOnly(P,QP,Bmat) not implemented for SoA\n");
     //RealType du, d2u;
     //const auto& myTable = P.getDistTableAB(myTableIndex_);
     //for (int i = 0; i < myTable.sources(); i++)
     //{
     //  for (int nn = myTable.M[i]; nn < myTable.M[i + 1]; nn++)
     //  {
     //    int j        = myTable.J[nn];
     //    RealType uij = RadFun[i]->evaluate(myTable.r(nn), du, d2u);
     //    Bmat_full(j, j) += (BIJ(j, i) = (d2u + 4.0 * du * myTable.rinv(nn)) * myTable.dr(nn));
     //  }
     //}
   }

◆ 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 267 of file Backflow_eI.h.

References APP_ABORT.

   {
     APP_ABORT("Backflow_eI.h::evaluatePbyP(P,QP,index_vec) not implemented for SoA\n");
     //RealType du, d2u;
     //const auto& myTable = P.getDistTableAB(myTableIndex_);
     //int maxI            = myTable.sources();
     //int iat             = index[0];
     //for (int j = 0; j < maxI; j++)
     //{
     //  RealType uij = RadFun[j]->evaluate(myTable.Temp[j].r1, du, d2u);
     //  PosType u    = (UIJ_temp[j] = uij * myTable.Temp[j].dr1) - UIJ(iat, j);
     //  newQP[iat] += u;
     //}
   }

◆ 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 287 of file Backflow_eI.h.

References ParticleSet::getDistTableAB(), Backflow_eI< FT >::myTableIndex_, Backflow_eI< FT >::RadFun, DistanceTable::sources(), BackflowFunctionBase::UIJ, and BackflowFunctionBase::UIJ_temp.

   {
     RealType du, d2u;
     const auto& myTable = P.getDistTableAB(myTableIndex_);
     int maxI            = myTable.sources();
     for (int j = 0; j < maxI; j++)
     {
       RealType uij = RadFun[j]->evaluate(myTable.getTempDists()[j], du, d2u);
       PosType u    = (UIJ_temp[j] = -uij * myTable.getTempDispls()[j]) - UIJ(iat, j);
       newQP[iat] += u;
     }
   }

◆ 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 300 of file Backflow_eI.h.

References APP_ABORT.

   {
     APP_ABORT("Backflow_eI.h::evaluatePbyP(P,QP,index_vec,Amat) not implemented for SoA\n");
     //RealType du, d2u;
     //const auto& myTable = P.getDistTableAB(myTableIndex_);
     //int maxI            = myTable.sources();
     //int iat             = index[0];
     //for (int j = 0; j < maxI; j++)
     //{
     //  RealType uij = RadFun[j]->evaluate(myTable.Temp[j].r1, du, d2u);
     //  PosType u    = (UIJ_temp[j] = uij * myTable.Temp[j].dr1) - UIJ(iat, j);
     //  newQP[iat] += u;
     //  HessType& hess = AIJ_temp[j];
     //  hess           = (du * myTable.Temp[j].rinv1) * outerProduct(myTable.Temp[j].dr1, myTable.Temp[j].dr1);
     //  hess[0] += uij;
     //  hess[4] += uij;
     //  hess[8] += uij;
     //  // should I expand this??? Is the compiler smart enough???
     //  Amat(iat, iat) += (hess - AIJ(iat, j));
     //}
   }

◆ 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 325 of file Backflow_eI.h.

References BackflowFunctionBase::AIJ, BackflowFunctionBase::AIJ_temp, ParticleSet::getDistTableAB(), Backflow_eI< FT >::myTableIndex_, qmcplusplus::outerProduct(), Backflow_eI< FT >::RadFun, DistanceTable::sources(), BackflowFunctionBase::UIJ, and BackflowFunctionBase::UIJ_temp.

   {
     RealType du, d2u;
     const auto& myTable = P.getDistTableAB(myTableIndex_);
     int maxI            = myTable.sources();
     for (int j = 0; j < maxI; j++)
     {
       if (myTable.getTempDists()[j] > 0)
       {
         RealType uij = RadFun[j]->evaluate(myTable.getTempDists()[j], du, d2u);
         PosType u    = (UIJ_temp[j] = -uij * myTable.getTempDispls()[j]) - UIJ(iat, j);
         newQP[iat] += u;
         HessType& hess = AIJ_temp[j];
         hess = (du / myTable.getTempDists()[j]) * outerProduct(myTable.getTempDispls()[j], myTable.getTempDispls()[j]);
         hess[0] += uij;
         hess[4] += uij;
         hess[8] += uij;
         // should I expand this??? Is the compiler smart enough???
         Amat(iat, iat) += (hess - AIJ(iat, j));
       }
     }
   }

◆ 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, Bmat and Amat after pbyp move

Implements BackflowFunctionBase.

Definition at line 348 of file Backflow_eI.h.

References APP_ABORT.

   {
     APP_ABORT("Backflow_eI.h::evaluatePbyP(P,QP,index_vec,Bmat,Amat) not implemented for SoA\n");
     //RealType du, d2u;
     //const auto& myTable = P.getDistTableAB(myTableIndex_);
     //int maxI            = myTable.sources();
     //int iat             = index[0];
     //for (int j = 0; j < maxI; j++)
     //{
     //  RealType uij = RadFun[j]->evaluate(myTable.Temp[j].r1, du, d2u);
     //  PosType u    = (UIJ_temp[j] = uij * myTable.Temp[j].dr1) - UIJ(iat, j);
     //  newQP[iat] += u;
     //  du *= myTable.Temp[j].rinv1;
     //  HessType& hess = AIJ_temp[j];
     //  hess           = du * outerProduct(myTable.Temp[j].dr1, myTable.Temp[j].dr1);
     //  hess[0] += uij;
     //  hess[4] += uij;
     //  hess[8] += uij;
     //  Amat(iat, iat) += (hess - AIJ(iat, j));
     //  BIJ_temp[j] = (d2u + 4.0 * du) * myTable.Temp[j].dr1;
     //  Bmat_full(iat, iat) += (BIJ_temp[j] - BIJ(iat, j));
     //}
   }

◆ evaluatePbyP() [6/6]

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

inlineoverridevirtual

calculate quasi-particle coordinates, Bmat and Amat after pbyp move

Implements BackflowFunctionBase.

Definition at line 376 of file Backflow_eI.h.

References APP_ABORT.

   {
     APP_ABORT("Backflow_eI.h::evaluatePbyP(P,iat,QP,Bmat,Amat) not implemented for SoA\n");
     //RealType du, d2u;
     //const auto& myTable = P.getDistTableAB(myTableIndex_);
     //int maxI            = myTable.sources();
     //for (int j = 0; j < maxI; j++)
     //{
     //  RealType uij = RadFun[j]->evaluate(myTable.Temp[j].r1, du, d2u);
     //  PosType u    = (UIJ_temp[j] = uij * myTable.Temp[j].dr1) - UIJ(iat, j);
     //  newQP[iat] += u;
     //  du *= myTable.Temp[j].rinv1;
     //  HessType& hess = AIJ_temp[j];
     //  hess           = du * outerProduct(myTable.Temp[j].dr1, myTable.Temp[j].dr1);
     //  hess[0] += uij;
     //  hess[4] += uij;
     //  hess[8] += uij;
     //  Amat(iat, iat) += (hess - AIJ(iat, j));
     //  BIJ_temp[j] = (d2u + 4.0 * du) * myTable.Temp[j].dr1;
     //  Bmat_full(iat, iat) += (BIJ_temp[j] - BIJ(iat, j));
     //}
   }

◆ 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 425 of file Backflow_eI.h.

References BackflowFunctionBase::AIJ, BackflowFunctionBase::BIJ, DistanceTableAB::getDistRow(), ParticleSet::getDistTableAB(), ParticleSet::getTotalNum(), BackflowFunctionBase::indexOfFirstParam, Backflow_eI< FT >::myTableIndex_, BackflowFunctionBase::NumCenters, Backflow_eI< FT >::offsetPrms, qmcplusplus::outerProduct(), ParticleSet::R, Backflow_eI< FT >::RadFun, and BackflowFunctionBase::UIJ.

   {
     RealType du, d2u;
     const auto& myTable = P.getDistTableAB(myTableIndex_);
     for (int jel = 0; jel < P.getTotalNum(); jel++)
     {
       const auto& dist  = myTable.getDistRow(jel);
       const auto& displ = myTable.getDisplRow(jel);
       for (int iat = 0; iat < NumCenters; iat++)
       {
         if (dist[iat] > 0)
         {
           RealType uij = RadFun[iat]->evaluate(dist[iat], du, d2u);
           int NPrms    = RadFun[iat]->NumParams;
           std::vector<TinyVector<RealType, 3>> derivsju(NPrms);
           RadFun[iat]->evaluateDerivatives(dist[iat], derivsju);
           du /= dist[iat];
           QP.R[jel] += (UIJ(jel, iat) = -uij * displ[iat]);
           HessType op    = outerProduct(displ[iat], displ[iat]);
           HessType& hess = AIJ(jel, iat);
           hess           = du * op;
           hess[0] += uij;
           hess[4] += uij;
           hess[8] += uij;
           Amat(jel, jel) += hess;
           Bmat_full(jel, jel) += (BIJ(jel, iat) = -(d2u + 4.0 * du) * displ[iat]);
           for (int prm = 0, la = indexOfFirstParam + offsetPrms[iat]; prm < NPrms; prm++, la++)
           {
             Cmat(la, jel) -= displ[iat] * derivsju[prm][0];
             Xmat(la, jel, jel) += (derivsju[prm][1] / dist[iat]) * op;
             Xmat(la, jel, jel)[0] += derivsju[prm][0];
             Xmat(la, jel, jel)[4] += derivsju[prm][0];
             Xmat(la, jel, jel)[8] += derivsju[prm][0];
             Ymat(la, jel) -= (derivsju[prm][2] + 4.0 * derivsju[prm][1] / dist[iat]) * displ[iat];
           }
         }
       }
     }
   }

◆ indexOffset()

int indexOffset ( )

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 119 of file Backflow_eI.h.

References Backflow_eI< FT >::RadFun.

119 { return RadFun[0]->myVars.where(0); }

qmcplusplus::Backflow_eI::RadFun

std::vector< FT * > RadFun

Definition: Backflow_eI.h:33

◆ isOptimizable()

bool isOptimizable ( )

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 111 of file Backflow_eI.h.

References Backflow_eI< FT >::uniqueRadFun.

Referenced by Backflow_eI< FT >::reportStatus().

   {
     for (int i = 0; i < uniqueRadFun.size(); i++)
       if (uniqueRadFun[i]->isOptimizable())
         return true;
     return false;
   }

◆ makeClone()

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

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 52 of file Backflow_eI.h.

References APP_ABORT, BackflowFunctionBase::CenterSys, qmcplusplus::clone, BackflowFunctionBase::derivs, BLAS::done, BackflowFunctionBase::indexOfFirstParam, BackflowFunctionBase::NumCenters, BackflowFunctionBase::numParams, BackflowFunctionBase::NumTargets, Backflow_eI< FT >::offsetPrms, Backflow_eI< FT >::RadFun, and Backflow_eI< FT >::uniqueRadFun.

   {
     auto clone = std::make_unique<Backflow_eI<FT>>(CenterSys, tqp);
     clone->resize(NumTargets, NumCenters);
     clone->indexOfFirstParam = indexOfFirstParam;
     clone->offsetPrms        = offsetPrms;
     clone->numParams         = numParams;
     clone->derivs            = derivs;
     clone->uniqueRadFun.resize(uniqueRadFun.size());
     clone->RadFun.resize(RadFun.size());
     for (int i = 0; i < uniqueRadFun.size(); i++)
       clone->uniqueRadFun[i] = std::make_unique<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].get())
         {
           done             = true;
           clone->RadFun[i] = clone->uniqueRadFun[k].get();
           break;
         }
       if (!done)
       {
         APP_ABORT("Error cloning Backflow_eI object. \n");
       }
     }
     return clone;
   }

◆ registerData()

void registerData ( WFBufferType & buf )

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 175 of file Backflow_eI.h.

References PooledMemory< T_scalar, Alloc >::add(), BackflowFunctionBase::AIJ, BackflowFunctionBase::BIJ, BackflowFunctionBase::FirstOfA, BackflowFunctionBase::FirstOfB, BackflowFunctionBase::FirstOfU, BackflowFunctionBase::LastOfA, BackflowFunctionBase::LastOfB, BackflowFunctionBase::LastOfU, BackflowFunctionBase::NumCenters, BackflowFunctionBase::NumTargets, OHMMS_DIM, and BackflowFunctionBase::UIJ.

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

◆ reportStatus()

void reportStatus ( std::ostream & os )

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 82 of file Backflow_eI.h.

References Backflow_eI< FT >::isOptimizable(), Backflow_eI< FT >::myTableIndex_, Backflow_eI< FT >::offsetPrms, Backflow_eI< FT >::RadFun, and Backflow_eI< FT >::uniqueRadFun.

   {
     std::cerr << RadFun.size() << std::endl;
     std::cerr << isOptimizable() << std::endl;
     std::cerr << myTableIndex_ << std::endl;
     for (int i = 0; i < offsetPrms.size(); i++)
       std::cerr << offsetPrms[i] << std::endl;
     for (int i = 0; i < uniqueRadFun.size(); i++)
       uniqueRadFun[i]->reportStatus(os);
   }

◆ resetParameters()

void resetParameters ( const opt_variables_type & active )

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 93 of file Backflow_eI.h.

References Backflow_eI< FT >::uniqueRadFun.

   {
     for (int i = 0; i < uniqueRadFun.size(); i++)
       uniqueRadFun[i]->resetParametersExclusive(active);
   }

◆ restore()

void restore	(	int	iat,
		int	UpdateType
	)

inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 168 of file Backflow_eI.h.

References BackflowFunctionBase::AIJ_temp, BackflowFunctionBase::BIJ_temp, and BackflowFunctionBase::UIJ_temp.

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

Member Data Documentation

◆ myTableIndex_

const int myTableIndex_

private

distance table index

Definition at line 30 of file Backflow_eI.h.

Referenced by Backflow_eI< FT >::evaluate(), Backflow_eI< FT >::evaluatePbyP(), Backflow_eI< FT >::evaluateWithDerivatives(), and Backflow_eI< FT >::reportStatus().

◆ offsetPrms

std::vector<int> offsetPrms

Definition at line 35 of file Backflow_eI.h.

Referenced by Backflow_eI< FT >::evaluateWithDerivatives(), Backflow_eI< FT >::makeClone(), and Backflow_eI< FT >::reportStatus().

◆ RadFun

std::vector<FT*> RadFun

Definition at line 33 of file Backflow_eI.h.

Referenced by Backflow_eI< FT >::Backflow_eI(), Backflow_eI< FT >::evaluate(), Backflow_eI< FT >::evaluatePbyP(), Backflow_eI< FT >::evaluateWithDerivatives(), Backflow_eI< FT >::indexOffset(), Backflow_eI< FT >::makeClone(), and Backflow_eI< FT >::reportStatus().

◆ uniqueRadFun

std::vector<std::unique_ptr<FT> > uniqueRadFun

Definition at line 34 of file Backflow_eI.h.

Referenced by Backflow_eI< FT >::Backflow_eI(), Backflow_eI< FT >::checkInVariables(), Backflow_eI< FT >::checkOutVariables(), Backflow_eI< FT >::isOptimizable(), Backflow_eI< FT >::makeClone(), Backflow_eI< FT >::reportStatus(), and Backflow_eI< FT >::resetParameters().

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

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

Public Member Functions

Public Attributes

Private Attributes

Additional Inherited Members

Detailed Description

template<class FT> class qmcplusplus::Backflow_eI< FT >

Constructor & Destructor Documentation

◆ Backflow_eI() [1/2]

◆ Backflow_eI() [2/2]

Member Function Documentation

◆ acceptMove()

◆ 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()

◆ isOptimizable()

◆ makeClone()

◆ registerData()

◆ reportStatus()

◆ resetParameters()

◆ restore()

Member Data Documentation

◆ myTableIndex_

◆ offsetPrms

◆ RadFun

◆ uniqueRadFun

template<class FT>
class qmcplusplus::Backflow_eI< FT >