CubicSplineSingle< RT, FNOUT > Struct Template Reference

A numerical functor. More...

Inheritance diagram for CubicSplineSingle< RT, FNOUT >:

Collaboration diagram for CubicSplineSingle< RT, FNOUT >:

Public Types
using	value_type = RT
	typedef for the value_type More...
using	FNIN = OptimizableFunctorBase
	typedef of the source functor 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
	CubicSplineSingle ()
	constructor More...
	CubicSplineSingle (const CubicSplineSingle &old)
OptimizableFunctorBase *	makeClone () const override
	create a clone of this object More...
	CubicSplineSingle (FNIN *in_, grid_type *agrid)
	constructor with arguments More...
	CubicSplineSingle (FNIN *in_, real_type rc, int npts)
	constructor with arguments More...
void	setInFunc (FNIN *in_)
	set the input, analytic function More...
void	reportStatus (std::ostream &os) override
	print the state, e.g., optimizables More...
bool	isOptimizable ()
real_type	evaluate (real_type r, real_type &dudr, real_type &d2udr2, real_type &d3udr3)
	evaluate everything: value, first, second and third derivatives 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	evaluate (real_type r, real_type rinv)
	evaluate value only More...
real_type	evaluateAll (real_type r, real_type rinv)
	evaluate everything: value, first and second derivatives 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...
real_type	evaluateV (const int iat, const int iStart, const int iEnd, const real_type *restrict _distArray, real_type *restrict distArrayCompressed) const
void	evaluateVGL (const int iat, const int iStart, const int iEnd, const real_type *distArray, real_type *restrict valArray, real_type *restrict gradArray, real_type *restrict laplArray, real_type *restrict distArrayCompressed, int *restrict distIndices) const
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 input/output function More...
void	print (std::ostream &os)
void	initialize (FNIN *in_, grid_type *agrid)
	set the input, analytic function More...
void	initialize (FNIN *in_, real_type rmax, int npts)
void	reset () override
	reset function 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
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 CubicSplineSingle *const functors[], const int n_src, const int *grp_ids, const int num_pairs, const int *ref_at, const RT *mw_dist, const int dist_stride, RT *mw_vals, Vector< char, OffloadPinnedAllocator< char >> &transfer_buffer)
	evaluate sum of the pair potentials FIXME More...

Public Attributes
int	NumParams
FNIN *	InFunc
FNOUT	OutFunc
int	NumGridPoints
real_type	Rmax
real_type	GridDelta
real_type	Y
real_type	dY
real_type	d2Y
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, typename FNOUT>
struct qmcplusplus::CubicSplineSingle< RT, FNOUT >

A numerical functor.

implements interfaces to be used for Jastrow functions and replaces CubicBsplineSingle. Template parameters

• RT real data type
• FNOUT final numerical functor An example is in CBSOBuilder.h which uses CubicBspline using SplineEngineType = CubicBspline<RealType,LINEAR_1DGRID,FIRSTDERIV_CONSTRAINTS>; using RadialOrbitalType = CubicSplineSingle<RealType,SplineEngineType>;

Definition at line 38 of file SplineFunctors.h.

Member Typedef Documentation

FNIN

using FNIN = OptimizableFunctorBase

typedef of the source functor

Definition at line 43 of file SplineFunctors.h.

grid_type

using grid_type = OneDimGridBase<real_type>

typedef for the grid

Definition at line 45 of file SplineFunctors.h.

value_type

using value_type = RT

typedef for the value_type

Definition at line 41 of file SplineFunctors.h.

Constructor & Destructor Documentation

CubicSplineSingle() [1/4]

CubicSplineSingle ( )

inline

constructor

Definition at line 58 of file SplineFunctors.h.

: InFunc(0) {}

CubicSplineSingle() [2/4]

CubicSplineSingle ( const CubicSplineSingle< RT, FNOUT > &  old )

inline

Definition at line 60 of file SplineFunctors.h.

References CubicSplineSingle< RT, FNOUT >::InFunc, CubicSplineSingle< RT, FNOUT >::initialize(), OptimizableFunctorBase::makeClone(), CubicSplineSingle< RT, FNOUT >::NumGridPoints, CubicSplineSingle< RT, FNOUT >::NumParams, and CubicSplineSingle< RT, FNOUT >::Rmax.

      : OptimizableFunctorBase(old), NumGridPoints(old.NumGridPoints), Rmax(old.Rmax), GridDelta(old.GridDelta)
  {
    NumParams = 0;
    if (old.InFunc)
    {
      initialize(old.InFunc->makeClone(), old.Rmax, old.NumGridPoints);
    }
  }

CubicSplineSingle() [3/4]

CubicSplineSingle ( FNIN *  in_, grid_type *  agrid  )

inline

constructor with arguments

Definition at line 73 of file SplineFunctors.h.

References CubicSplineSingle< RT, FNOUT >::initialize().

: InFunc(in_) { initialize(in_, agrid); }

CubicSplineSingle() [4/4]

CubicSplineSingle ( FNIN *  in_, real_type  rc, int  npts  )

inline

constructor with arguments

Definition at line 75 of file SplineFunctors.h.

References CubicSplineSingle< RT, FNOUT >::initialize().

: InFunc(in_) { initialize(in_, rc, npts); }

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 174 of file SplineFunctors.h.

References OptimizableFunctorBase::checkInVariablesExclusive(), and CubicSplineSingle< RT, FNOUT >::InFunc.

  {
    if (InFunc)
      InFunc->checkInVariablesExclusive(active);
  }

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 180 of file SplineFunctors.h.

References OptimizableFunctorBase::checkOutVariables(), and CubicSplineSingle< RT, FNOUT >::InFunc.

  {
    if (InFunc)
      InFunc->checkOutVariables(active);
  }

df()

real_type df ( real_type  r )

inlineoverridevirtual

implement the virtual function of OptimizableFunctorBase

Implements OptimizableFunctorBase.

Definition at line 119 of file SplineFunctors.h.

References CubicSplineSingle< RT, FNOUT >::OutFunc.

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

evaluate() [1/4]

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

inline

evaluate everything: value, first, second and third derivatives

Definition at line 88 of file SplineFunctors.h.

References CubicSplineSingle< RT, FNOUT >::OutFunc.

  {
    std::cerr << "Third derivative not implemented for CubicSplineSingle.\n";
    return OutFunc.splint(r, dudr, d2udr2);
  }

evaluate() [2/4]

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

inline

evaluate everything: value, first and second derivatives

Definition at line 97 of file SplineFunctors.h.

References CubicSplineSingle< RT, FNOUT >::OutFunc.

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

evaluate() [3/4]

real_type evaluate ( real_type  r )

inline

evaluate value only

Definition at line 101 of file SplineFunctors.h.

References CubicSplineSingle< RT, FNOUT >::OutFunc.

{ return OutFunc.splint(r); }

evaluate() [4/4]

real_type evaluate ( real_type  r, real_type  rinv  )

inline

evaluate value only

Function required for SphericalBasisSet

Definition at line 107 of file SplineFunctors.h.

References CubicSplineSingle< RT, FNOUT >::OutFunc, and CubicSplineSingle< RT, FNOUT >::Y.

{ return Y = OutFunc.splint(r); }

evaluateAll()

real_type evaluateAll ( real_type  r, real_type  rinv  )

inline

evaluate everything: value, first and second derivatives

Function required for SphericalBasisSet

Definition at line 113 of file SplineFunctors.h.

References CubicSplineSingle< RT, FNOUT >::d2Y, CubicSplineSingle< RT, FNOUT >::dY, CubicSplineSingle< RT, FNOUT >::OutFunc, and CubicSplineSingle< RT, FNOUT >::Y.

{ return Y = OutFunc.splint(r, dY, d2Y); }

evaluateV()

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

inline

Definition at line 126 of file SplineFunctors.h.

  {
    // need to actually implement this!
    return real_type(0);
  }

evaluateVGL()

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

inline

Definition at line 153 of file SplineFunctors.h.

  {
    // need to actually implement this!
  }

f()

real_type f ( real_type  r )

inlineoverridevirtual

implement the virtual function of OptimizableFunctorBase

Implements OptimizableFunctorBase.

Definition at line 116 of file SplineFunctors.h.

References CubicSplineSingle< RT, FNOUT >::OutFunc.

{ return OutFunc.splint(r); }

initialize() [1/2]

void initialize ( FNIN *  in_, grid_type *  agrid  )

inline

set the input, analytic function

Definition at line 204 of file SplineFunctors.h.

References CubicSplineSingle< RT, FNOUT >::initialize(), OneDimGridBase< T, CT >::rmax(), and OneDimGridBase< T, CT >::size().

Referenced by CubicSplineSingle< RT, FNOUT >::CubicSplineSingle(), and CubicSplineSingle< RT, FNOUT >::initialize().

{ initialize(in_, agrid->rmax(), agrid->size()); }

initialize() [2/2]

void initialize ( FNIN *  in_, real_type  rmax, int  npts  )

inline

Definition at line 206 of file SplineFunctors.h.

References CubicSplineSingle< RT, FNOUT >::GridDelta, CubicSplineSingle< RT, FNOUT >::InFunc, CubicSplineSingle< RT, FNOUT >::NumGridPoints, CubicSplineSingle< RT, FNOUT >::reset(), and CubicSplineSingle< RT, FNOUT >::Rmax.

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

isOptimizable()

bool isOptimizable ( )

inline

Definition at line 84 of file SplineFunctors.h.

{ return false; }

makeClone()

OptimizableFunctorBase* makeClone ( ) const

inlineoverridevirtual

create a clone of this object

Implements OptimizableFunctorBase.

Definition at line 70 of file SplineFunctors.h.

{ return new CubicSplineSingle<RT, FNOUT>(*this); }

mw_evaluateV()

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

inlinestatic

evaluate sum of the pair potentials FIXME

Returns

for r_j < cutoff_radius

Definition at line 139 of file SplineFunctors.h.

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

print()

void print ( std::ostream &  os )

inline

Definition at line 196 of file SplineFunctors.h.

References CubicSplineSingle< RT, FNOUT >::GridDelta, CubicSplineSingle< RT, FNOUT >::NumGridPoints, and CubicSplineSingle< RT, FNOUT >::OutFunc.

  {
    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 166 of file SplineFunctors.h.

References CubicSplineSingle< RT, FNOUT >::InFunc, OptimizableFunctorBase::put(), and qmcplusplus::Units::time::s.

  {
    bool s = false;
    if (InFunc)
      s = InFunc->put(cur);
    return s;
  }

reportStatus()

void reportStatus ( std::ostream &  os )

inlineoverridevirtual

print the state, e.g., optimizables

Reimplemented from OptimizableObject.

Definition at line 79 of file SplineFunctors.h.

  {
    //myVars.print(os);
  }

reset()

void reset ( )

inlineoverridevirtual

reset function

Implements OptimizableFunctorBase.

Definition at line 215 of file SplineFunctors.h.

References APP_ABORT, OptimizableFunctorBase::df(), OptimizableFunctorBase::f(), CubicSplineSingle< RT, FNOUT >::GridDelta, CubicSplineSingle< RT, FNOUT >::InFunc, CubicSplineSingle< RT, FNOUT >::NumGridPoints, CubicSplineSingle< RT, FNOUT >::OutFunc, and CubicSplineSingle< RT, FNOUT >::Rmax.

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

  {
    if (InFunc)
    {
      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);
    }
    else
    {
      APP_ABORT("CubicSplineSingle::reset has no input functor");
    }
  }

resetParametersExclusive()

void resetParametersExclusive ( const opt_variables_type &  active )

inlineoverridevirtual

reset the input/output function

Implements OptimizableObject.

Definition at line 187 of file SplineFunctors.h.

References CubicSplineSingle< RT, FNOUT >::InFunc, CubicSplineSingle< RT, FNOUT >::reset(), and OptimizableFunctorBase::resetParametersExclusive().

  {
    if (InFunc)
    {
      InFunc->resetParametersExclusive(active);
      reset();
    }
  }

setInFunc()

void setInFunc ( FNIN *  in_ )

inline

set the input, analytic function

Definition at line 77 of file SplineFunctors.h.

References CubicSplineSingle< RT, FNOUT >::InFunc.

{ InFunc = in_; }

Member Data Documentation

d2Y

real_type d2Y

Definition at line 56 of file SplineFunctors.h.

Referenced by CubicSplineSingle< RT, FNOUT >::evaluateAll().

dY

real_type dY

Definition at line 55 of file SplineFunctors.h.

Referenced by CubicSplineSingle< RT, FNOUT >::evaluateAll().

GridDelta

real_type GridDelta

Definition at line 53 of file SplineFunctors.h.

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

InFunc

FNIN* InFunc

Definition at line 49 of file SplineFunctors.h.

Referenced by CubicSplineSingle< RT, FNOUT >::checkInVariablesExclusive(), CubicSplineSingle< RT, FNOUT >::checkOutVariables(), CubicSplineSingle< RT, FNOUT >::CubicSplineSingle(), CubicSplineSingle< RT, FNOUT >::initialize(), CubicSplineSingle< RT, FNOUT >::put(), CubicSplineSingle< RT, FNOUT >::reset(), CubicSplineSingle< RT, FNOUT >::resetParametersExclusive(), and CubicSplineSingle< RT, FNOUT >::setInFunc().

NumGridPoints

int NumGridPoints

Definition at line 51 of file SplineFunctors.h.

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

NumParams

int NumParams

Definition at line 48 of file SplineFunctors.h.

Referenced by CubicSplineSingle< RT, FNOUT >::CubicSplineSingle().

OutFunc

FNOUT OutFunc

Definition at line 50 of file SplineFunctors.h.

Referenced by CubicSplineSingle< RT, FNOUT >::df(), CubicSplineSingle< RT, FNOUT >::evaluate(), CubicSplineSingle< RT, FNOUT >::evaluateAll(), CubicSplineSingle< RT, FNOUT >::f(), CubicSplineSingle< RT, FNOUT >::print(), and CubicSplineSingle< RT, FNOUT >::reset().

Rmax

real_type Rmax

Definition at line 52 of file SplineFunctors.h.

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

Y

real_type Y

Definition at line 54 of file SplineFunctors.h.

Referenced by CubicSplineSingle< RT, FNOUT >::evaluate(), and CubicSplineSingle< RT, FNOUT >::evaluateAll().

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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