CubicSplineBasisSet< RT > Struct Template Reference

Inheritance diagram for CubicSplineBasisSet< RT >:

Collaboration diagram for CubicSplineBasisSet< RT >:

Public Types
using	FNIN = OptimizableFunctorBase
	typedef of the source functor More...
using	FNOUT = CubicBspline< RT, LINEAR_1DGRID, FIRSTDERIV_CONSTRAINTS >
	typedef for the argument More...
using	grid_type = OneDimGridBase< real_type >
	typedef for the grid More...
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
	CubicSplineBasisSet ()
	constructor More...
	CubicSplineBasisSet (FNIN *in_, grid_type *agrid)
	constructor with arguments More...
void	setInFunc (FNIN *in_)
	set the input, analytic function More...
void	setOutFunc (FNOUT *out_)
	set the output numerical function More...
void	resetParametersExclusive (const opt_variables_type &active) override
	reset the input/output function More...
void	reset () override
	reset function More...
real_type	evaluate (real_type r, real_type &dudr, real_type &d2udr2)
	evaluate everything: value, first and second derivatives More...
real_type	evaluate (real_type r)
	evaluate value only More...
real_type	f (real_type r) override
	implement the virtual function of OptimizableFunctorBase More...
real_type	df (real_type r) override
	implement the virtual function of OptimizableFunctorBase More...
bool	put (xmlNodePtr cur) override
	process xmlnode and registers variables to optimize More...
void	print (std::ostream &os)
void	initialize (FNIN *in_, grid_type *agrid)
	set the input, analytic function More...
Public Member Functions inherited from OptimizableFunctorBase
	OptimizableFunctorBase (const std::string &name="")
	default constructor More...
virtual	~OptimizableFunctorBase ()=default
	virtual destrutor More...
virtual void	checkOutVariables (const opt_variables_type &active)=0
	check out variational optimizable variables More...
void	getIndex (const opt_variables_type &active)
virtual OptimizableFunctorBase *	makeClone () const =0
	create a clone of this object More...
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	checkInVariablesExclusive (opt_variables_type &active)=0
	check in variational parameters to the global list of parameters used by the optimizer. More...
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
FNIN *	InFunc
FNOUT *	OutFunc
int	NumGridPoints
real_type	Rmax
real_type	GridDelta
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 RT>
struct qmcplusplus::CubicSplineBasisSet< RT >

Definition at line 236 of file SplineFunctors.h.

Member Typedef Documentation

FNIN

using FNIN = OptimizableFunctorBase

typedef of the source functor

Definition at line 239 of file SplineFunctors.h.

FNOUT

using FNOUT = CubicBspline<RT, LINEAR_1DGRID, FIRSTDERIV_CONSTRAINTS>

typedef for the argument

Definition at line 241 of file SplineFunctors.h.

grid_type

using grid_type = OneDimGridBase<real_type>

typedef for the grid

Definition at line 243 of file SplineFunctors.h.

Constructor & Destructor Documentation

CubicSplineBasisSet() [1/2]

CubicSplineBasisSet ( )

inline

constructor

Definition at line 252 of file SplineFunctors.h.

: InFunc(0), OutFunc(0) {}

CubicSplineBasisSet() [2/2]

CubicSplineBasisSet ( FNIN *  in_, grid_type *  agrid  )

inline

constructor with arguments

Definition at line 254 of file SplineFunctors.h.

References CubicSplineBasisSet< RT >::initialize().

{ initialize(in_, agrid); }

Member Function Documentation

df()

real_type df ( real_type  r )

inlineoverridevirtual

implement the virtual function of OptimizableFunctorBase

Implements OptimizableFunctorBase.

Definition at line 294 of file SplineFunctors.h.

References CubicSplineBasisSet< RT >::OutFunc, and CubicBspline< T, GRIDTYPE, BC >::splint().

  {
    real_type dudr, d2udr2;
    OutFunc->splint(r, dudr, d2udr2);
    return dudr;
  }

evaluate() [1/2]

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

inline

evaluate everything: value, first and second derivatives

Definition at line 281 of file SplineFunctors.h.

References CubicSplineBasisSet< RT >::OutFunc, and CubicBspline< T, GRIDTYPE, BC >::splint().

  {
    return OutFunc->splint(r, dudr, d2udr2);
  }

evaluate() [2/2]

real_type evaluate ( real_type  r )

inline

evaluate value only

Definition at line 288 of file SplineFunctors.h.

References CubicSplineBasisSet< RT >::OutFunc, and CubicBspline< T, GRIDTYPE, BC >::splint().

{ return OutFunc->splint(r); }

f()

real_type f ( real_type  r )

inlineoverridevirtual

implement the virtual function of OptimizableFunctorBase

Implements OptimizableFunctorBase.

Definition at line 291 of file SplineFunctors.h.

References CubicSplineBasisSet< RT >::OutFunc, and CubicBspline< T, GRIDTYPE, BC >::splint().

{ return OutFunc->splint(r); }

initialize()

void initialize ( FNIN *  in_, grid_type *  agrid  )

inline

set the input, analytic function

Definition at line 311 of file SplineFunctors.h.

References CubicSplineBasisSet< RT >::GridDelta, CubicSplineBasisSet< RT >::InFunc, CubicSplineBasisSet< RT >::NumGridPoints, CubicSplineBasisSet< RT >::reset(), OneDimGridBase< T, CT >::rmax(), CubicSplineBasisSet< RT >::Rmax, and OneDimGridBase< T, CT >::size().

Referenced by CubicSplineBasisSet< RT >::CubicSplineBasisSet().

  {
    Rmax          = agrid->rmax();
    NumGridPoints = agrid->size();
    GridDelta     = Rmax / static_cast<real_type>(NumGridPoints - 1);
    InFunc        = in_;
    reset();
  }

print()

void print ( std::ostream &  os )

inline

Definition at line 303 of file SplineFunctors.h.

References CubicSplineBasisSet< RT >::GridDelta, CubicSplineBasisSet< RT >::NumGridPoints, CubicSplineBasisSet< RT >::OutFunc, and CubicBspline< T, GRIDTYPE, BC >::splint().

  {
    real_type r = 0;
    for (int i = 0; i < NumGridPoints; i++, r += GridDelta)
      os << r << " " << OutFunc->splint(r) << std::endl;
  }

put()

bool put ( xmlNodePtr  cur )

inlineoverridevirtual

process xmlnode and registers variables to optimize

Parameters

cur	xmlNode for a functor

Implements OptimizableFunctorBase.

Definition at line 301 of file SplineFunctors.h.

References CubicSplineBasisSet< RT >::InFunc, and OptimizableFunctorBase::put().

{ return InFunc->put(cur); }

reset()

void reset ( )

inlineoverridevirtual

reset function

Implements OptimizableFunctorBase.

Definition at line 268 of file SplineFunctors.h.

References OptimizableFunctorBase::df(), OptimizableFunctorBase::f(), CubicSplineBasisSet< RT >::GridDelta, CubicSplineBasisSet< RT >::InFunc, CubicBspline< T, GRIDTYPE, BC >::Init(), CubicSplineBasisSet< RT >::NumGridPoints, CubicSplineBasisSet< RT >::OutFunc, and CubicSplineBasisSet< RT >::Rmax.

Referenced by CubicSplineBasisSet< RT >::initialize(), and CubicSplineBasisSet< RT >::resetParametersExclusive().

  {
    if (!OutFunc)
      OutFunc = new FNOUT;
    typename FNOUT::container_type datain(NumGridPoints);
    real_type r = 0;
    for (int i = 0; i < NumGridPoints; i++, r += GridDelta)
      datain[i] = InFunc->f(r);
    OutFunc->Init(0.0, Rmax, datain, true, InFunc->df(0.0), 0.0);
  }

resetParametersExclusive()

void resetParametersExclusive ( const opt_variables_type &  active )

inlineoverridevirtual

reset the input/output function

Implements OptimizableObject.

Definition at line 260 of file SplineFunctors.h.

References APP_ABORT, CubicSplineBasisSet< RT >::InFunc, CubicSplineBasisSet< RT >::reset(), and OptimizableFunctorBase::resetParametersExclusive().

  {
    if (!InFunc)
      APP_ABORT("CubicSplineBasisSet::resetParameters failed due to null input function ");
    InFunc->resetParametersExclusive(active);
    reset();
  }

setInFunc()

void setInFunc ( FNIN *  in_ )

inline

set the input, analytic function

Definition at line 256 of file SplineFunctors.h.

References CubicSplineBasisSet< RT >::InFunc.

{ InFunc = in_; }

setOutFunc()

void setOutFunc ( FNOUT *  out_ )

inline

set the output numerical function

Definition at line 258 of file SplineFunctors.h.

References CubicSplineBasisSet< RT >::OutFunc.

{ OutFunc = out_; }

Member Data Documentation

GridDelta

real_type GridDelta

Definition at line 249 of file SplineFunctors.h.

Referenced by CubicSplineBasisSet< RT >::initialize(), CubicSplineBasisSet< RT >::print(), and CubicSplineBasisSet< RT >::reset().

InFunc

FNIN* InFunc

Definition at line 245 of file SplineFunctors.h.

Referenced by CubicSplineBasisSet< RT >::initialize(), CubicSplineBasisSet< RT >::put(), CubicSplineBasisSet< RT >::reset(), CubicSplineBasisSet< RT >::resetParametersExclusive(), and CubicSplineBasisSet< RT >::setInFunc().

NumGridPoints

int NumGridPoints

Definition at line 247 of file SplineFunctors.h.

Referenced by CubicSplineBasisSet< RT >::initialize(), CubicSplineBasisSet< RT >::print(), and CubicSplineBasisSet< RT >::reset().

OutFunc

FNOUT* OutFunc

Definition at line 246 of file SplineFunctors.h.

Referenced by CubicSplineBasisSet< RT >::df(), CubicSplineBasisSet< RT >::evaluate(), CubicSplineBasisSet< RT >::f(), CubicSplineBasisSet< RT >::print(), CubicSplineBasisSet< RT >::reset(), and CubicSplineBasisSet< RT >::setOutFunc().

Rmax

real_type Rmax

Definition at line 248 of file SplineFunctors.h.

Referenced by CubicSplineBasisSet< RT >::initialize(), and CubicSplineBasisSet< RT >::reset().

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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/SplineFunctors.h