GaussianTimesRN< T > Struct Template Reference

Inheritance diagram for GaussianTimesRN< T >:

Collaboration diagram for GaussianTimesRN< T >:

Classes
struct	BasicGaussian

Public Types
using	value_type = T
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
	GaussianTimesRN (const char *node_name="radfunc", const char *exp_name="exponent", const char *c_name="contraction", const char *p_name="power")
	~GaussianTimesRN () override
OptimizableFunctorBase *	makeClone () const override
	create a clone of this object More...
void	reset () override
	reset function 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...
int	size () const
	return the number Gaussians More...
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...
real_type	evaluate (real_type r, real_type rinv)
void	evaluateAll (real_type r, real_type rinv)
bool	put (xmlNodePtr cur) override
	process xmlnode and registers variables to optimize More...
bool	putBasisGroup (xmlNodePtr cur, int baseOff=0)
	process cur xmlnode 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	Y
real_type	dY
real_type	d2Y
int	basePower
std::string	nodeName
std::string	expName
std::string	coeffName
std::string	powerName
std::vector< xmlNodePtr >	InParam
std::vector< BasicGaussian >	gset
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<class T>
struct qmcplusplus::GaussianTimesRN< T >

Definition at line 26 of file GaussianTimesRN.h.

Member Typedef Documentation

value_type

using value_type = T

Definition at line 28 of file GaussianTimesRN.h.

Constructor & Destructor Documentation

GaussianTimesRN()

GaussianTimesRN ( const char *  node_name = "radfunc", const char *  exp_name = "exponent", const char *  c_name = "contraction", const char *  p_name = "power"  )

inlineexplicit

Definition at line 112 of file GaussianTimesRN.h.

      : basePower(0), nodeName(node_name), expName(exp_name), coeffName(c_name), powerName(p_name)
  {}

~GaussianTimesRN()

~GaussianTimesRN ( )

inlineoverride

Definition at line 119 of file GaussianTimesRN.h.

{}

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 125 of file GaussianTimesRN.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 126 of file GaussianTimesRN.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 150 of file GaussianTimesRN.h.

References GaussianTimesRN< T >::gset.

  {
    real_type res = 0;
    real_type r2  = r * r;
    typename std::vector<BasicGaussian>::iterator it(gset.begin());
    typename std::vector<BasicGaussian>::iterator it_end(gset.end());
    while (it != it_end)
    {
      res += (*it).df(r, r2);
      ++it;
    }
    return res;
  }

evaluate()

real_type evaluate ( real_type  r, real_type  rinv  )

inline

Definition at line 164 of file GaussianTimesRN.h.

References GaussianTimesRN< T >::gset, and GaussianTimesRN< T >::Y.

  {
    Y            = 0.0;
    real_type rr = r * r;
    typename std::vector<BasicGaussian>::iterator it(gset.begin()), it_end(gset.end());
    while (it != it_end)
    {
      Y += (*it).f(r, rr);
      ++it;
    }
    return Y;
  }

evaluateAll()

void evaluateAll ( real_type  r, real_type  rinv  )

inline

Definition at line 177 of file GaussianTimesRN.h.

References GaussianTimesRN< T >::d2Y, GaussianTimesRN< T >::dY, GaussianTimesRN< T >::gset, and GaussianTimesRN< T >::Y.

  {
    Y            = 0.0;
    dY           = 0.0;
    d2Y          = 0.0;
    real_type rr = r * r;
    typename std::vector<BasicGaussian>::iterator it(gset.begin()), it_end(gset.end());
    while (it != it_end)
    {
      Y += (*it).evaluate(r, rr, dY, d2Y);
      ++it;
    }
  }

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 136 of file GaussianTimesRN.h.

References GaussianTimesRN< T >::gset.

  {
    real_type res = 0;
    real_type r2  = r * r;
    typename std::vector<BasicGaussian>::iterator it(gset.begin());
    typename std::vector<BasicGaussian>::iterator it_end(gset.end());
    while (it != it_end)
    {
      res += (*it).f(r, r2);
      ++it;
    }
    return res;
  }

makeClone()

OptimizableFunctorBase* makeClone ( ) const

inlineoverridevirtual

create a clone of this object

Implements OptimizableFunctorBase.

Definition at line 121 of file GaussianTimesRN.h.

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

put()

bool put ( xmlNodePtr  cur )

overridevirtual

process xmlnode and registers variables to optimize

Parameters

cur	xmlNode for a functor

Implements OptimizableFunctorBase.

Definition at line 201 of file GaussianTimesRN.h.

{
  InParam.push_back(cur);
  return true;
}

putBasisGroup()

bool putBasisGroup	(	xmlNodePtr	cur,
		int	baseOff = 0
	)

process cur xmlnode

Parameters

cur	root node
baseOff	offset to the basePower

Definition at line 238 of file GaussianTimesRN.h.

References getXMLAttributeValue().

Referenced by ECPComponentBuilder::createVrWithBasisGroup().

{
  const std::string t(getXMLAttributeValue(cur, "basePower"));
  if (!t.empty())
    basePower = std::stoi(t);
  basePower += baseOff;
  cur = cur->children;
  while (cur != NULL)
  {
    std::string cname((const char*)cur->name);
    if (cname == "radfunc")
    {
      put(cur);
    }
    cur = cur->next;
  }
  reset();
  return true;
}

reset()

void reset ( )

overridevirtual

reset function

Implements OptimizableFunctorBase.

Definition at line 208 of file GaussianTimesRN.h.

References OhmmsAttributeSet::add(), qmcplusplus::n, and OhmmsAttributeSet::put().

{
  if (InParam.empty())
  {
    for (int i = 0; i < gset.size(); i++)
      gset[i].reset();
  }
  else
  {
    int n = gset.size();
    while (n < InParam.size())
    {
      gset.push_back(BasicGaussian());
      n++;
    }
    for (int i = 0; i < InParam.size(); i++)
    {
      T alpha(1.0), c(1.0);
      int np(0);
      OhmmsAttributeSet radAttrib;
      radAttrib.add(alpha, expName);
      radAttrib.add(c, coeffName);
      radAttrib.add(np, powerName);
      radAttrib.put(InParam[i]);
      gset[i].resetGaussian(alpha, c, np + basePower);
    }
  }
}

resetParametersExclusive()

void resetParametersExclusive ( const opt_variables_type &  active )

inlineoverridevirtual

reset the parameters during optimizations.

Exclusive, see checkInVariablesExclusive

DO NOTHING FOR NOW

Implements OptimizableObject.

Definition at line 127 of file GaussianTimesRN.h.

  {
    ///DO NOTHING FOR NOW
  }

size()

int size ( void  ) const

inline

return the number Gaussians

Definition at line 134 of file GaussianTimesRN.h.

References GaussianTimesRN< T >::gset.

{ return gset.size(); }

Member Data Documentation

basePower

int basePower

Definition at line 104 of file GaussianTimesRN.h.

coeffName

std::string coeffName

Definition at line 107 of file GaussianTimesRN.h.

d2Y

real_type d2Y

Definition at line 29 of file GaussianTimesRN.h.

Referenced by GaussianTimesRN< T >::evaluateAll().

dY

real_type dY

Definition at line 29 of file GaussianTimesRN.h.

Referenced by GaussianTimesRN< T >::evaluateAll().

expName

std::string expName

Definition at line 106 of file GaussianTimesRN.h.

gset

std::vector<BasicGaussian> gset

Definition at line 110 of file GaussianTimesRN.h.

Referenced by GaussianTimesRN< T >::df(), GaussianTimesRN< T >::evaluate(), GaussianTimesRN< T >::evaluateAll(), GaussianTimesRN< T >::f(), and GaussianTimesRN< T >::size().

InParam

std::vector<xmlNodePtr> InParam

Definition at line 109 of file GaussianTimesRN.h.

nodeName

std::string nodeName

Definition at line 105 of file GaussianTimesRN.h.

powerName

std::string powerName

Definition at line 108 of file GaussianTimesRN.h.

Y

real_type Y

Definition at line 29 of file GaussianTimesRN.h.

Referenced by GaussianTimesRN< T >::evaluate(), and GaussianTimesRN< T >::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/Numerics/GaussianTimesRN.h