Implements a Pade Function $u[r]=A*r/(1+B*r)$ . More...

Inheritance diagram for PadeFunctor< T >:

Collaboration diagram for PadeFunctor< T >:

Public Member Functions
	PadeFunctor (const std::string &my_name)
	default constructor More...

void	setCusp (real_type cusp) override
	empty virtual function to help builder classes More...

OptimizableFunctorBase *	makeClone () const override
	create a clone of this object More...

void	reset () override
	reset function More...

real_type	evaluate (real_type r) const

real_type	evaluate (real_type r, real_type &dudr, real_type &d2udr2) const

real_type	evaluate (real_type r, real_type &dudr, real_type &d2udr2, real_type &d3udr3) const

real_type	evaluateV (const int iat, const int iStart, const int iEnd, const T restrict _distArray, T restrict distArrayCompressed) const

void	evaluateVGL (const int iat, const int iStart, const int iEnd, const T distArray, T restrict valArray, T restrict gradArray, T restrict laplArray, T restrict distArrayCompressed, int restrict distIndices) const

real_type	f (real_type r) override
	evaluate the value at r More...

real_type	df (real_type r) override
	evaluate the first derivative More...

bool	evaluateDerivatives (real_type r, std::vector< TinyVector< real_type, 3 >> &derivs) override
	compute derivatives with respect to A and B More...

bool	evaluateDerivatives (real_type r, std::vector< real_type > &derivs) override
	compute derivatives with respect to A and B More...

bool	put (xmlNodePtr cur) override
	process xmlnode and registers variables to optimize More...

void	checkInVariablesExclusive (opt_variables_type &active) override
	check in variational parameters to the global list of parameters used by the optimizer. More...

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

void	resetParametersExclusive (const opt_variables_type &active) override
	reset the parameters during optimizations. More...

Public Member Functions inherited from OptimizableFunctorBase
	OptimizableFunctorBase (const std::string &name="")
	default constructor More...

virtual	~OptimizableFunctorBase ()=default
	virtual destrutor More...

void	getIndex (const opt_variables_type &active)

virtual void	setDensity (real_type n)
	empty virtual function to help builder classes More...

virtual void	setPeriodic (bool periodic)
	empty virtual function to help builder classes More...

virtual void	setGridManager (bool willmanage)

virtual void	checkInVariablesExclusive (opt_variables_type &active)=0
	check in variational parameters to the global list of parameters used by the optimizer. More...

virtual void	resetParametersExclusive (const opt_variables_type &active)=0
	reset the parameters during optimizations More...

Public Member Functions inherited from OptimizableObject
	OptimizableObject (const std::string &name)

const std::string &	getName () const

bool	isOptimized () const

virtual void	reportStatus (std::ostream &os)
	print the state, e.g., optimizables More...

void	setOptimization (bool state)

virtual void	writeVariationalParameters (hdf_archive &hout)
	Write the variational parameters for this object to the VP HDF file. More...

virtual void	readVariationalParameters (hdf_archive &hin)
	Read the variational parameters for this object from the VP HDF file. More...

Static Public Member Functions
static void	mw_evaluateV (const int num_groups, const PadeFunctor const functors[], const int n_src, const int grp_ids, const int num_pairs, const int ref_at, const T mw_dist, const int dist_stride, T *mw_vals, Vector< char, OffloadPinnedAllocator< char >> &transfer_buffer)
	evaluate sum of the pair potentials FIXME More...

static void	mw_evaluateVGL (const int iat, const int num_groups, const PadeFunctor const functors[], const int n_src, const int grp_ids, const int nw, T mw_vgl, const int n_padded, const T mw_dist, T *mw_cur_allu, Vector< char, OffloadPinnedAllocator< char >> &transfer_buffer)

static void	mw_updateVGL (const int iat, const std::vector< bool > &isAccepted, const int num_groups, const PadeFunctor const functors[], const int n_src, const int grp_ids, const int nw, T mw_vgl, const int n_padded, const T mw_dist, T mw_allUat, T mw_cur_allu, Vector< char, OffloadPinnedAllocator< char >> &transfer_buffer)

Public Attributes
bool	Opt_A
	true, if A is optimizable More...

bool	Opt_B
	true, if B is optimizable More...

real_type	A
	input A More...

real_type	B0
	input B More...

real_type	Scale
	input scaling, default=1.0 More...

real_type	B
	B=B0*Scale. More...

real_type	AB
	AB=A*B. More...

real_type	B2
	B2=2*B. More...

real_type	AoverB
	AoverB=A/B. More...

std::string	ID_A
	id of A More...

std::string	ID_B
	id of B More...

Public Attributes inherited from OptimizableFunctorBase
real_type	cutoff_radius = 0.0
	maximum cutoff More...

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

Additional Inherited Members
Public Types inherited from OptimizableFunctorBase
using	real_type = optimize::VariableSet::real_type
	typedef for real values More...

using	opt_variables_type = optimize::VariableSet
	typedef for variableset: this is going to be replaced More...

Detailed Description

template<class T>
struct qmcplusplus::PadeFunctor< T >

Implements a Pade Function $u[r]=A*r/(1+B*r)$ .

Similar to PadeJastrow with a scale.

Definition at line 38 of file PadeFunctors.h.

Constructor & Destructor Documentation

◆ PadeFunctor()

PadeFunctor ( const std::string & my_name )

inline

default constructor

Definition at line 64 of file PadeFunctors.h.

References PadeFunctor< T >::reset().

Referenced by PadeFunctor< T >::makeClone().

       : OptimizableFunctorBase(my_name), Opt_A(false), Opt_B(true), A(1.0), B0(1.0), Scale(1.0), ID_A("0"), ID_B("0")
   {
     reset();
   }

Member Function Documentation

◆ checkInVariablesExclusive()

void checkInVariablesExclusive ( opt_variables_type & active )

inlineoverridevirtual

check in variational parameters to the global list of parameters used by the optimizer.

Parameters

active a super set of optimizable variables

The existing checkInVariables implementation in WFC/SPO/.. are inclusive and it calls checkInVariables of its members class A: public SPOSet {} class B: public WFC { A objA; checkInVariables() { objA.checkInVariables(); } };

With OptimizableObject, class A: public OptimizableObject {} class B: public OptimizableObject { A objA; checkInVariablesExclusive() { // should not call objA.checkInVariablesExclusive() if objA has been extracted; } }; A vector of OptimizableObject, will be created by calling extractOptimizableObjects(). All the checkInVariablesExclusive() will be called through this vector and thus checkInVariablesExclusive implementation should only handle non-OptimizableObject members.

Implements OptimizableObject.

Definition at line 290 of file PadeFunctors.h.

References VariableSet::insertFrom(), and OptimizableFunctorBase::myVars.

   {
     active.insertFrom(myVars);
   }

◆ checkOutVariables()

void checkOutVariables ( const opt_variables_type & active )

inlineoverridevirtual

check out variational optimizable variables

Parameters

active a super set of optimizable variables

Implements OptimizableFunctorBase.

Definition at line 295 of file PadeFunctors.h.

References VariableSet::getIndex(), and OptimizableFunctorBase::myVars.

   {
     myVars.getIndex(active);
   }

◆ df()

real_type df ( real_type r )

inlineoverridevirtual

evaluate the first derivative

Parameters

r distance

virtual function necessary for a transformation to a numerical functor

Implements OptimizableFunctorBase.

Definition at line 184 of file PadeFunctors.h.

References PadeFunctor< T >::evaluate().

   {
     real_type dudr, d2udr2;
     real_type res = evaluate(r, dudr, d2udr2);
     return dudr;
   }

◆ evaluate() [1/3]

real_type evaluate ( real_type r ) const

inline

Definition at line 89 of file PadeFunctors.h.

References PadeFunctor< T >::A, PadeFunctor< T >::AoverB, and PadeFunctor< T >::B.

Referenced by PadeFunctor< T >::df(), PadeFunctor< T >::evaluateV(), PadeFunctor< T >::evaluateVGL(), PadeFunctor< T >::f(), and qmcplusplus::TEST_CASE().

89 { return A * r / (1.0 + B * r) - AoverB; }

qmcplusplus::PadeFunctor::AoverB

real_type AoverB

AoverB=A/B.

Definition: PadeFunctors.h:57

qmcplusplus::PadeFunctor::B

real_type B

B=B0*Scale.

Definition: PadeFunctors.h:51

qmcplusplus::PadeFunctor::A

real_type A

input A

Definition: PadeFunctors.h:45

◆ evaluate() [2/3]

real_type evaluate	(	real_type	r,
		real_type &	dudr,
		real_type &	d2udr2
	)		const

inline

Definition at line 91 of file PadeFunctors.h.

References PadeFunctor< T >::A, PadeFunctor< T >::AoverB, PadeFunctor< T >::B, and PadeFunctor< T >::B2.

   {
     real_type u = 1.0 / (1.0 + B * r);
     dudr        = A * u * u;
     d2udr2      = -B2 * dudr * u;
     return A * u * r - AoverB;
   }

◆ evaluate() [3/3]

real_type evaluate	(	real_type	r,
		real_type &	dudr,
		real_type &	d2udr2,
		real_type &	d3udr3
	)		const

inline

Definition at line 99 of file PadeFunctors.h.

References PadeFunctor< T >::A, PadeFunctor< T >::AoverB, PadeFunctor< T >::B, and PadeFunctor< T >::B2.

   {
     real_type u = 1.0 / (1.0 + B * r);
     dudr        = A * u * u;
     d2udr2      = -B2 * dudr * u;
     d3udr3      = -3.0 * B * d2udr2 * u;
     return A * u * r - AoverB;
   }

◆ evaluateDerivatives() [1/2]

bool evaluateDerivatives	(	real_type	r,
		std::vector< TinyVector< real_type, 3 >> &	derivs
	)

inlineoverridevirtual

compute derivatives with respect to A and B

Reimplemented from OptimizableFunctorBase.

Definition at line 209 of file PadeFunctors.h.

References PadeFunctor< T >::A, PadeFunctor< T >::AoverB, PadeFunctor< T >::B, PadeFunctor< T >::B2, PadeFunctor< T >::Opt_A, and PadeFunctor< T >::Opt_B.

   {
     int i       = 0;
     real_type u = 1.0 / (1.0 + B * r);
     if (Opt_A)
     {
       derivs[i][0] = r * u - 1 / B;   //du/da
       derivs[i][1] = u * u;           //d(du/da)/dr
       derivs[i][2] = -B2 * u * u * u; //d^2 (du/da)/dr
       ++i;
     }
     if (Opt_B)
     {
       derivs[i][0] = -A * r * r * u * u + AoverB / B;        //du/db
       derivs[i][1] = -2.0 * A * r * u * u * u;               //d(du/db)/dr
       derivs[i][2] = 2.0 * A * (B2 * r - 1) * u * u * u * u; //d^2(du/db)/dr^2
     }
     return true;
   }

◆ evaluateDerivatives() [2/2]

bool evaluateDerivatives	(	real_type	r,
		std::vector< real_type > &	derivs
	)

inlineoverridevirtual

compute derivatives with respect to A and B

Reimplemented from OptimizableFunctorBase.

Definition at line 230 of file PadeFunctors.h.

References PadeFunctor< T >::A, PadeFunctor< T >::AoverB, PadeFunctor< T >::B, PadeFunctor< T >::Opt_A, and PadeFunctor< T >::Opt_B.

   {
     int i       = 0;
     real_type u = 1.0 / (1.0 + B * r);
     if (Opt_A)
     {
       derivs[i] = r * u - 1 / B; //du/da
       ++i;
     }
     if (Opt_B)
     {
       derivs[i] = -A * r * r * u * u + AoverB / B; //du/db
     }
     return true;
   }

◆ evaluateV()

real_type evaluateV	(	const int	iat,
		const int	iStart,
		const int	iEnd,
		const T *restrict	_distArray,
		T *restrict	distArrayCompressed
	)		const

inline

Definition at line 108 of file PadeFunctors.h.

References PadeFunctor< T >::evaluate().

   {
     real_type sum(0);
     for (int idx = iStart; idx < iEnd; idx++)
       if (idx != iat)
         sum += evaluate(_distArray[idx]);
     return sum;
   }

◆ evaluateVGL()

void evaluateVGL	(	const int	iat,
		const int	iStart,
		const int	iEnd,
		const T *	distArray,
		T *restrict	valArray,
		T *restrict	gradArray,
		T *restrict	laplArray,
		T *restrict	distArrayCompressed,
		int *restrict	distIndices
	)		const

inline

Definition at line 148 of file PadeFunctors.h.

References PadeFunctor< T >::evaluate().

   {
     for (int idx = iStart; idx < iEnd; idx++)
     {
       valArray[idx] = evaluate(distArray[idx], gradArray[idx], laplArray[idx]);
       gradArray[idx] /= distArray[idx];
     }
     if (iat >= iStart && iat < iEnd)
       valArray[iat] = gradArray[iat] = laplArray[iat] = T(0);
   }

◆ f()

real_type f ( real_type r )

inlineoverridevirtual

evaluate the value at r

Parameters

r distance

virtual function necessary for a transformation to a numerical functor

Implements OptimizableFunctorBase.

Definition at line 182 of file PadeFunctors.h.

References PadeFunctor< T >::AoverB, and PadeFunctor< T >::evaluate().

182 { return evaluate(r) - AoverB; }

qmcplusplus::PadeFunctor::AoverB

real_type AoverB

AoverB=A/B.

Definition: PadeFunctors.h:57

qmcplusplus::PadeFunctor::evaluate

real_type evaluate(real_type r) const

Definition: PadeFunctors.h:89

◆ makeClone()

OptimizableFunctorBase* makeClone ( ) const

inlineoverridevirtual

create a clone of this object

Implements OptimizableFunctorBase.

Definition at line 77 of file PadeFunctors.h.

References PadeFunctor< T >::PadeFunctor().

77 { return new PadeFunctor(*this); }

qmcplusplus::PadeFunctor::PadeFunctor

PadeFunctor(const std::string &my_name)

default constructor

Definition: PadeFunctors.h:64

◆ mw_evaluateV()

static void mw_evaluateV	(	const int	num_groups,
		const PadeFunctor< T > *const	functors[],
		const int	n_src,
		const int *	grp_ids,
		const int	num_pairs,
		const int *	ref_at,
		const T *	mw_dist,
		const int	dist_stride,
		T *	mw_vals,
		Vector< char, OffloadPinnedAllocator< char >> &	transfer_buffer
	)

inlinestatic

evaluate sum of the pair potentials FIXME

Returns: $\sum u(r_j)$ for r_j < cutoff_radius

Definition at line 124 of file PadeFunctors.h.

   {
     for (int ip = 0; ip < num_pairs; ip++)
     {
       mw_vals[ip] = 0;
       for (int j = 0; j < n_src; j++)
       {
         const int ig = grp_ids[j];
         auto& functor(*functors[ig]);
         if (j != ref_at[ip])
           mw_vals[ip] += functor.evaluate(mw_dist[ip * dist_stride + j]);
       }
     }
   }

◆ mw_evaluateVGL()

static void mw_evaluateVGL	(	const int	iat,
		const int	num_groups,
		const PadeFunctor< T > *const	functors[],
		const int	n_src,
		const int *	grp_ids,
		const int	nw,
		T *	mw_vgl,
		const int	n_padded,
		const T *	mw_dist,
		T *	mw_cur_allu,
		Vector< char, OffloadPinnedAllocator< char >> &	transfer_buffer
	)

inlinestatic

Definition at line 167 of file PadeFunctors.h.

   {
     throw std::runtime_error("PadeFunctor mw_evaluateVGL not implemented!");
   }

◆ mw_updateVGL()

static void mw_updateVGL	(	const int	iat,
		const std::vector< bool > &	isAccepted,
		const int	num_groups,
		const PadeFunctor< T > *const	functors[],
		const int	n_src,
		const int *	grp_ids,
		const int	nw,
		T *	mw_vgl,
		const int	n_padded,
		const T *	mw_dist,
		T *	mw_allUat,
		T *	mw_cur_allu,
		Vector< char, OffloadPinnedAllocator< char >> &	transfer_buffer
	)

inlinestatic

Definition at line 191 of file PadeFunctors.h.

   {
     throw std::runtime_error("PadeFunctor mw_updateVGL not implemented!");
   }

◆ put()

bool put ( xmlNodePtr cur )

inlineoverridevirtual

process xmlnode and registers variables to optimize

Parameters

cur	xmlNode for a functor

Implements OptimizableFunctorBase.

Definition at line 246 of file PadeFunctors.h.

References PadeFunctor< T >::A, OhmmsAttributeSet::add(), qmcplusplus::app_log(), PadeFunctor< T >::B0, VariableSet::clear(), PadeFunctor< T >::ID_A, PadeFunctor< T >::ID_B, VariableSet::insert(), optimize::LOGLINEAR_P, OptimizableFunctorBase::myVars, PadeFunctor< T >::Opt_A, PadeFunctor< T >::Opt_B, optimize::OTHER_P, VariableSet::print(), OhmmsAttributeSet::put(), putContent(), and PadeFunctor< T >::reset().

   {
     real_type Atemp(A), Btemp(B0);
     cur = cur->xmlChildrenNode;
     while (cur != NULL)
     {
       std::string cname((const char*)(cur->name));
       if (cname == "var") //only accept var
       {
         std::string id_in("0");
         std::string p_name("B");
         OhmmsAttributeSet rAttrib;
         rAttrib.add(id_in, "id");
         rAttrib.add(p_name, "name");
         rAttrib.put(cur);
         if (p_name == "A")
         {
           ID_A = id_in;
           putContent(Atemp, cur);
           Opt_A = true;
         }
         else if (p_name == "B")
         {
           ID_B = id_in;
           putContent(Btemp, cur);
           Opt_B = true;
         }
       }
       cur = cur->next;
     }
     A  = Atemp;
     B0 = Btemp;
     reset();
     myVars.clear();
     if (Opt_A)
       myVars.insert(ID_A, A, Opt_A, optimize::LOGLINEAR_P);
     if (Opt_B)
       myVars.insert(ID_B, B0, Opt_B, optimize::OTHER_P);
     int left_pad_space = 5;
     app_log() << std::endl;
     myVars.print(app_log(), left_pad_space, true);
     return true;
   }

◆ reset()

void reset ( )

inlineoverridevirtual

reset function

Implements OptimizableFunctorBase.

Definition at line 79 of file PadeFunctors.h.

References PadeFunctor< T >::A, PadeFunctor< T >::AB, PadeFunctor< T >::AoverB, PadeFunctor< T >::B, PadeFunctor< T >::B0, PadeFunctor< T >::B2, OptimizableFunctorBase::cutoff_radius, and PadeFunctor< T >::Scale.

Referenced by PadeFunctor< T >::PadeFunctor(), PadeFunctor< T >::put(), PadeFunctor< T >::resetParametersExclusive(), and PadeFunctor< T >::setCusp().

   {
     cutoff_radius = 1.0e4; //some big range
     //A=a; B0=b; Scale=s;
     B      = B0 * Scale;
     AB     = A * B;
     B2     = 2.0 * B;
     AoverB = A / B;
   }

◆ resetParametersExclusive()

void resetParametersExclusive ( const opt_variables_type & active )

inlineoverridevirtual

reset the parameters during optimizations.

Exclusive, see checkInVariablesExclusive

Implements OptimizableObject.

Definition at line 300 of file PadeFunctors.h.

References PadeFunctor< T >::A, PadeFunctor< T >::B0, OptimizableFunctorBase::myVars, PadeFunctor< T >::Opt_A, PadeFunctor< T >::Opt_B, PadeFunctor< T >::reset(), VariableSet::size(), and VariableSet::where().

   {
     if (myVars.size())
     {
       int ia = myVars.where(0);
       if (ia > -1)
       {
         int i = 0;
         if (Opt_A)
           A = std::real(myVars[i++] = active[ia++]);
         if (Opt_B)
           B0 = std::real(myVars[i] = active[ia]);
       }
       reset();
     }
   }

◆ setCusp()

void setCusp ( real_type cusp )

inlineoverridevirtual

empty virtual function to help builder classes

Reimplemented from OptimizableFunctorBase.

Definition at line 70 of file PadeFunctors.h.

References PadeFunctor< T >::A, PadeFunctor< T >::Opt_A, and PadeFunctor< T >::reset().

Referenced by qmcplusplus::TEST_CASE().

   {
     A     = cusp;
     Opt_A = false;
     reset();
   }

Member Data Documentation

◆ A

real_type A

input A

Definition at line 45 of file PadeFunctors.h.

Referenced by PadeFunctor< T >::evaluate(), PadeFunctor< T >::evaluateDerivatives(), PadeFunctor< T >::put(), PadeFunctor< T >::reset(), PadeFunctor< T >::resetParametersExclusive(), and PadeFunctor< T >::setCusp().

◆ AB

real_type AB

AB=A*B.

Definition at line 53 of file PadeFunctors.h.

Referenced by PadeFunctor< T >::reset().

◆ AoverB

real_type AoverB

AoverB=A/B.

Definition at line 57 of file PadeFunctors.h.

Referenced by PadeFunctor< T >::evaluate(), PadeFunctor< T >::evaluateDerivatives(), PadeFunctor< T >::f(), and PadeFunctor< T >::reset().

◆ B

real_type B

B=B0*Scale.

Definition at line 51 of file PadeFunctors.h.

Referenced by PadeFunctor< T >::evaluate(), PadeFunctor< T >::evaluateDerivatives(), and PadeFunctor< T >::reset().

◆ B0

real_type B0

input B

Definition at line 47 of file PadeFunctors.h.

Referenced by PadeFunctor< T >::put(), PadeFunctor< T >::reset(), PadeFunctor< T >::resetParametersExclusive(), and qmcplusplus::TEST_CASE().

◆ B2

real_type B2

B2=2*B.

Definition at line 55 of file PadeFunctors.h.

Referenced by PadeFunctor< T >::evaluate(), PadeFunctor< T >::evaluateDerivatives(), and PadeFunctor< T >::reset().

◆ ID_A

std::string ID_A

id of A

Definition at line 59 of file PadeFunctors.h.

Referenced by PadeFunctor< T >::put().

◆ ID_B

std::string ID_B

id of B

Definition at line 61 of file PadeFunctors.h.

Referenced by PadeFunctor< T >::put().

◆ Opt_A

bool Opt_A

true, if A is optimizable

Definition at line 41 of file PadeFunctors.h.

Referenced by PadeFunctor< T >::evaluateDerivatives(), PadeFunctor< T >::put(), PadeFunctor< T >::resetParametersExclusive(), and PadeFunctor< T >::setCusp().

◆ Opt_B

bool Opt_B

true, if B is optimizable

Definition at line 43 of file PadeFunctors.h.

Referenced by PadeFunctor< T >::evaluateDerivatives(), PadeFunctor< T >::put(), and PadeFunctor< T >::resetParametersExclusive().

◆ Scale

real_type Scale

input scaling, default=1.0

Definition at line 49 of file PadeFunctors.h.

Referenced by PadeFunctor< T >::reset().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/Jastrow/PadeFunctors.h

Public Member Functions

Static Public Member Functions

Public Attributes

Additional Inherited Members

Detailed Description

template<class T> struct qmcplusplus::PadeFunctor< T >

Constructor & Destructor Documentation

◆ PadeFunctor()

Member Function Documentation

◆ checkInVariablesExclusive()

◆ checkOutVariables()

◆ df()

◆ evaluate() [1/3]

◆ evaluate() [2/3]

◆ evaluate() [3/3]

◆ evaluateDerivatives() [1/2]

◆ evaluateDerivatives() [2/2]

◆ evaluateV()

◆ evaluateVGL()

◆ f()

◆ makeClone()

◆ mw_evaluateV()

◆ mw_evaluateVGL()

◆ mw_updateVGL()

◆ put()

◆ reset()

◆ resetParametersExclusive()

◆ setCusp()

Member Data Documentation

◆ A

◆ AB

◆ AoverB

◆ B

◆ B0

◆ B2

◆ ID_A

◆ ID_B

◆ Opt_A

◆ Opt_B

◆ Scale

template<class T>
struct qmcplusplus::PadeFunctor< T >