Pade functional of

$u(r) = \frac{a*f(r)}{1+b*f(r)}$

with a scale function f(r) More...

Inheritance diagram for ScaledPadeFunctor< T >:

Collaboration diagram for ScaledPadeFunctor< T >:

Public Member Functions
	ScaledPadeFunctor (real_type a=1.0, real_type b=1.0, real_type c=1.0)
	constructor More...

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

void	reset () override
	reset the internal variables. More...

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

real_type	evaluate (real_type r, real_type &dudr, real_type &d2udr2)
	evaluate the value, first derivative and second derivative More...

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

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

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

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

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

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...

Public Attributes
real_type	A
	coefficients More...

real_type	B

real_type	C

real_type	OneOverC

real_type	B2

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::ScaledPadeFunctor< T >

Pade functional of

$u(r) = \frac{a*f(r)}{1+b*f(r)}$

with a scale function f(r)

Prototype of the template parameter of TwoBodyJastrow and OneBodyJastrow

Definition at line 947 of file PadeFunctors.h.

Constructor & Destructor Documentation

◆ ScaledPadeFunctor()

ScaledPadeFunctor	(	real_type	a = `1.0`,
		real_type	b = `1.0`,
		real_type	c = `1.0`
	)

inlineexplicit

constructor

Definition at line 954 of file PadeFunctors.h.

References ScaledPadeFunctor< T >::reset().

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

954 : A(a), B(b), C(c) { reset(); }

qmcplusplus::ScaledPadeFunctor::C

real_type C

Definition: PadeFunctors.h:950

qmcplusplus::ScaledPadeFunctor::A

real_type A

coefficients

Definition: PadeFunctors.h:950

qmcplusplus::ScaledPadeFunctor::B

real_type B

Definition: PadeFunctors.h:950

qmcplusplus::ScaledPadeFunctor::reset

void reset() override

reset the internal variables.

Definition: PadeFunctors.h:960

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 1019 of file PadeFunctors.h.

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

1019 { active.insertFrom(myVars); }

qmcplusplus::OptimizableFunctorBase::myVars

opt_variables_type myVars

set of variables to be optimized

Definition: OptimizableFunctorBase.h:56

◆ 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 1021 of file PadeFunctors.h.

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

1021 { myVars.getIndex(active); }

optimize::VariableSet::getIndex

int getIndex(const std::string &vname) const

return the Index vaule for the named parameter

Definition: VariableSet.cpp:177

qmcplusplus::OptimizableFunctorBase::myVars

opt_variables_type myVars

set of variables to be optimized

Definition: OptimizableFunctorBase.h:56

◆ 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 1010 of file PadeFunctors.h.

References ScaledPadeFunctor< T >::evaluate().

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

◆ evaluate() [1/3]

real_type evaluate ( real_type r )

inline

evaluate the value at r

Parameters

r	the distance

Returns: $u(r_{eff}) = a*r_{eff}/(1+b*r_{eff})$

Definition at line 970 of file PadeFunctors.h.

References ScaledPadeFunctor< T >::A, ScaledPadeFunctor< T >::B, ScaledPadeFunctor< T >::C, qmcplusplus::exp(), and ScaledPadeFunctor< T >::OneOverC.

Referenced by ScaledPadeFunctor< T >::df(), and ScaledPadeFunctor< T >::f().

   {
     real_type reff((1.0 - std::exp(-C * r)) * OneOverC);
     return A * reff / (1.0 + B * reff);
   }

◆ evaluate() [2/3]

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

inline

evaluate the value, first derivative and second derivative

Parameters

r	the distance
dudr	return value
d2udr2	return value

Returns: $u(r_{eff}) = a*r_{eff}/(1+b*r_{eff})$

Definition at line 982 of file PadeFunctors.h.

References ScaledPadeFunctor< T >::A, ScaledPadeFunctor< T >::B, ScaledPadeFunctor< T >::B2, ScaledPadeFunctor< T >::C, qmcplusplus::exp(), and ScaledPadeFunctor< T >::OneOverC.

   {
     real_type reff_1(std::exp(-C * r));
     real_type reff((1.0 - reff_1) * OneOverC);
     real_type u(1.0 / (1.0 + B * reff));
     real_type auu(A * u * u);
     dudr = reff_1 * auu;
     //d2udr=auu*(-C*reff_1*reff_2-B2*reff_1*reff_1*u);
     d2udr2 = -reff_1 * auu * (C + B2 * reff_1 * u);
     return A * u * reff;
   }

◆ evaluate() [3/3]

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

inline

Definition at line 994 of file PadeFunctors.h.

References ScaledPadeFunctor< T >::A, ScaledPadeFunctor< T >::B, ScaledPadeFunctor< T >::B2, ScaledPadeFunctor< T >::C, qmcplusplus::exp(), and ScaledPadeFunctor< T >::OneOverC.

   {
     real_type reff_1(std::exp(-C * r));
     real_type reff((1.0 - reff_1) * OneOverC);
     real_type u(1.0 / (1.0 + B * reff));
     real_type auu(A * u * u);
     dudr = reff_1 * auu;
     //d2udr=auu*(-C*reff_1*reff_2-B2*reff_1*reff_1*u);
     d2udr2 = -reff_1 * auu * (C + B2 * reff_1 * u);
     std::cerr << "Third derivative not imlemented for Pade functor.\n";
     return A * u * reff;
   }

◆ 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 1008 of file PadeFunctors.h.

References ScaledPadeFunctor< T >::evaluate().

1008 { return evaluate(r); }

qmcplusplus::ScaledPadeFunctor::evaluate

real_type evaluate(real_type r)

evaluate the value at r

Definition: PadeFunctors.h:970

◆ makeClone()

OptimizableFunctorBase* makeClone ( ) const

inlineoverridevirtual

create a clone of this object

Implements OptimizableFunctorBase.

Definition at line 956 of file PadeFunctors.h.

References ScaledPadeFunctor< T >::ScaledPadeFunctor().

956 { return new ScaledPadeFunctor(*this); }

qmcplusplus::ScaledPadeFunctor::ScaledPadeFunctor

ScaledPadeFunctor(real_type a=1.0, real_type b=1.0, real_type c=1.0)

constructor

Definition: PadeFunctors.h:954

◆ put()

bool put ( xmlNodePtr cur )

inlineoverridevirtual

process xmlnode and registers variables to optimize

Parameters

cur	xmlNode for a functor

Implements OptimizableFunctorBase.

Definition at line 1017 of file PadeFunctors.h.

1017 { return true; }

◆ reset()

void reset ( )

inlineoverridevirtual

reset the internal variables.

Implements OptimizableFunctorBase.

Definition at line 960 of file PadeFunctors.h.

References ScaledPadeFunctor< T >::B, ScaledPadeFunctor< T >::B2, ScaledPadeFunctor< T >::C, and ScaledPadeFunctor< T >::OneOverC.

Referenced by ScaledPadeFunctor< T >::ScaledPadeFunctor().

   {
     OneOverC = 1.0 / C;
     B2       = 2.0 * B;
   }

◆ resetParametersExclusive()

void resetParametersExclusive ( const opt_variables_type & active )

inlineoverridevirtual

reset the parameters during optimizations.

Exclusive, see checkInVariablesExclusive

Implements OptimizableObject.

Definition at line 1023 of file PadeFunctors.h.

References ScaledPadeFunctor< T >::B, ScaledPadeFunctor< T >::B2, ScaledPadeFunctor< T >::C, and ScaledPadeFunctor< T >::OneOverC.

   {
     OneOverC = 1.0 / C;
     B2       = 2.0 * B;
   }

Member Data Documentation

◆ A

real_type A

coefficients

Definition at line 950 of file PadeFunctors.h.

Referenced by ScaledPadeFunctor< T >::evaluate().

◆ B

real_type B

Definition at line 950 of file PadeFunctors.h.

Referenced by ScaledPadeFunctor< T >::evaluate(), ScaledPadeFunctor< T >::reset(), and ScaledPadeFunctor< T >::resetParametersExclusive().

◆ B2

real_type B2

Definition at line 951 of file PadeFunctors.h.

Referenced by ScaledPadeFunctor< T >::evaluate(), ScaledPadeFunctor< T >::reset(), and ScaledPadeFunctor< T >::resetParametersExclusive().

◆ C

real_type C

Definition at line 950 of file PadeFunctors.h.

Referenced by ScaledPadeFunctor< T >::evaluate(), ScaledPadeFunctor< T >::reset(), and ScaledPadeFunctor< T >::resetParametersExclusive().

◆ OneOverC

real_type OneOverC

Definition at line 951 of file PadeFunctors.h.

Referenced by ScaledPadeFunctor< T >::evaluate(), ScaledPadeFunctor< T >::reset(), and ScaledPadeFunctor< T >::resetParametersExclusive().

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

Public Attributes

Additional Inherited Members

Detailed Description

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

Constructor & Destructor Documentation

◆ ScaledPadeFunctor()

Member Function Documentation

◆ checkInVariablesExclusive()

◆ checkOutVariables()

◆ df()

◆ evaluate() [1/3]

◆ evaluate() [2/3]

◆ evaluate() [3/3]

◆ f()

◆ makeClone()

◆ put()

◆ reset()

◆ resetParametersExclusive()

Member Data Documentation

◆ A

◆ B

◆ B2

◆ C

◆ OneOverC

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