ShortRangePartAdapter< T > Struct Template Reference

Inheritance diagram for ShortRangePartAdapter< T >:

Collaboration diagram for ShortRangePartAdapter< T >:

Public Types
using	HandlerType = LRHandlerBase
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...

Public Member Functions
	ShortRangePartAdapter (HandlerType *inhandler)
OptimizableFunctorBase *	makeClone () const override
	create a clone of this object More...
void	reset () override
	reset function More...
void	setRmax (real_type rm)
real_type	evaluate (real_type r)
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...
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 &optVariables) override
	reset the parameters during optimizations. More...
bool	put (xmlNodePtr cur) override
	process xmlnode and registers variables to optimize 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	Uconst
HandlerType *	myHandler
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...

Detailed Description

template<typename T>
struct qmcplusplus::ShortRangePartAdapter< T >

Definition at line 466 of file LRBreakupUtilities.h.

Member Typedef Documentation

HandlerType

using HandlerType = LRHandlerBase

Definition at line 468 of file LRBreakupUtilities.h.

Constructor & Destructor Documentation

ShortRangePartAdapter()

ShortRangePartAdapter ( HandlerType *  inhandler )

inlineexplicit

Definition at line 470 of file LRBreakupUtilities.h.

: Uconst(0), myHandler(inhandler) {}

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 479 of file LRBreakupUtilities.h.

{}

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 480 of file LRBreakupUtilities.h.

{}

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 478 of file LRBreakupUtilities.h.

References ShortRangePartAdapter< T >::myHandler, and LRHandlerBase::srDf().

{ return myHandler->srDf(r, 1.0 / r); }

evaluate()

real_type evaluate ( real_type  r )

inline

Definition at line 476 of file LRBreakupUtilities.h.

References ShortRangePartAdapter< T >::f().

{ return f(r); }

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 477 of file LRBreakupUtilities.h.

References LRHandlerBase::evaluate(), ShortRangePartAdapter< T >::myHandler, and ShortRangePartAdapter< T >::Uconst.

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

{ return myHandler->evaluate(r, 1.0 / r) - Uconst; }

makeClone()

OptimizableFunctorBase* makeClone ( ) const

inlineoverridevirtual

create a clone of this object

Implements OptimizableFunctorBase.

Definition at line 472 of file LRBreakupUtilities.h.

{ return new ShortRangePartAdapter<T>(*this); }

put()

bool put ( xmlNodePtr  cur )

inlineoverridevirtual

process xmlnode and registers variables to optimize

Parameters

cur	xmlNode for a functor

Implements OptimizableFunctorBase.

Definition at line 482 of file LRBreakupUtilities.h.

{ return true; }

reset()

void reset ( )

inlineoverridevirtual

reset function

Implements OptimizableFunctorBase.

Definition at line 474 of file LRBreakupUtilities.h.

{}

resetParametersExclusive()

void resetParametersExclusive ( const opt_variables_type &  active )

inlineoverridevirtual

reset the parameters during optimizations.

Exclusive, see checkInVariablesExclusive

Implements OptimizableObject.

Definition at line 481 of file LRBreakupUtilities.h.

{}

setRmax()

void setRmax ( real_type  rm )

inline

Definition at line 475 of file LRBreakupUtilities.h.

References LRHandlerBase::evaluate(), ShortRangePartAdapter< T >::myHandler, and ShortRangePartAdapter< T >::Uconst.

Referenced by RadialJastrowBuilder::createJ1(), and RPAJastrow::makeShortRange().

{ Uconst = myHandler->evaluate(rm, 1.0 / rm); }

Member Data Documentation

myHandler

HandlerType* myHandler

Definition at line 484 of file LRBreakupUtilities.h.

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

Uconst

real_type Uconst

Definition at line 483 of file LRBreakupUtilities.h.

Referenced by ShortRangePartAdapter< T >::f(), and ShortRangePartAdapter< T >::setRmax().

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

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