Pade function of

$u(r) = \frac{a*r+b*r^2}{1+c*r+d*r^2}$

Inheritance diagram for PadeTwo2ndOrderFunctor< T >:

Collaboration diagram for PadeTwo2ndOrderFunctor< T >:

Public Member Functions
	PadeTwo2ndOrderFunctor (real_type a=1.0, real_type b=1.0, real_type c=1.0, real_type d=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)

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

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

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

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

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	evaluateDerivatives (real_type r, std::vector< TinyVector< real_type, 3 >> &derivs) override

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

bool	put (xmlNodePtr cur) override
	process input xml node 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 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	D

bool	Opt_A

bool	Opt_B

bool	Opt_C

bool	Opt_D

std::string	ID_A
	id for A More...

std::string	ID_B
	id for B More...

std::string	ID_C
	id for C More...

std::string	ID_D
	id for D More...

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::PadeTwo2ndOrderFunctor< T >

Pade function of

$u(r) = \frac{a*r+b*r^2}{1+c*r+d*r^2}$

.

Prototype of the template parameter of TwoBodyJastrow and OneBodyJastrow

Definition at line 627 of file PadeFunctors.h.

Constructor & Destructor Documentation

◆ PadeTwo2ndOrderFunctor()

PadeTwo2ndOrderFunctor	(	real_type	a = `1.0`,
		real_type	b = `1.0`,
		real_type	c = `1.0`,
		real_type	d = `1.0`
	)

inline

constructor

Definition at line 642 of file PadeFunctors.h.

References PadeTwo2ndOrderFunctor< T >::reset().

Referenced by PadeTwo2ndOrderFunctor< T >::makeClone().

       : A(a),
         B(b),
         C(c),
         D(d),
         Opt_A(false),
         Opt_B(false),
         Opt_C(false),
         Opt_D(false),
         ID_A("0"),
         ID_B("0"),
         ID_C("0"),
         ID_D("0")
   {
     reset();
   }

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 916 of file PadeFunctors.h.

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

916 { 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 918 of file PadeFunctors.h.

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

918 { 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 728 of file PadeFunctors.h.

References PadeTwo2ndOrderFunctor< 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

Definition at line 668 of file PadeFunctors.h.

References PadeTwo2ndOrderFunctor< T >::A, PadeTwo2ndOrderFunctor< T >::B, PadeTwo2ndOrderFunctor< T >::C, and PadeTwo2ndOrderFunctor< T >::D.

Referenced by PadeTwo2ndOrderFunctor< T >::df(), PadeTwo2ndOrderFunctor< T >::evaluate(), PadeTwo2ndOrderFunctor< T >::evaluateV(), PadeTwo2ndOrderFunctor< T >::evaluateVGL(), and PadeTwo2ndOrderFunctor< T >::f().

   {
     real_type br(B * r);
     real_type dr(D * r);
     return (A * r + br * r) / (1.0 + C * C * r + dr * dr);
   }

◆ evaluate() [2/3]

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

inline

Definition at line 675 of file PadeFunctors.h.

References PadeTwo2ndOrderFunctor< T >::A, PadeTwo2ndOrderFunctor< T >::B, PadeTwo2ndOrderFunctor< T >::C, and PadeTwo2ndOrderFunctor< T >::D.

   {
     real_type ar(A * r);
     real_type br(B * r);
     real_type cr(C * r);
     real_type dr(D * r);
     real_type bttm(1.0 / (1.0 + C * cr + dr * dr));
     dudr   = (A - A * dr * dr + br * (2.0 + C * cr)) * bttm * bttm;
     d2udr2 = -2.0 * (A * (C * C + 3.0 * dr * D - dr * dr * dr * D) + B * (-1.0 + dr * dr * (3.0 + C * cr))) * bttm *
         bttm * bttm;
     return (A * r + br * r) * bttm;
   }

◆ evaluate() [3/3]

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

inline

Definition at line 688 of file PadeFunctors.h.

References PadeTwo2ndOrderFunctor< T >::evaluate().

   {
     d3udr3 = 0;
     return evaluate(r, dudr, d2udr2);
   }

◆ evaluateDerivatives() [1/2]

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

inlineoverridevirtual

Reimplemented from OptimizableFunctorBase.

Definition at line 735 of file PadeFunctors.h.

References PadeTwo2ndOrderFunctor< T >::A, PadeTwo2ndOrderFunctor< T >::B, PadeTwo2ndOrderFunctor< T >::C, PadeTwo2ndOrderFunctor< T >::D, PadeTwo2ndOrderFunctor< T >::Opt_A, PadeTwo2ndOrderFunctor< T >::Opt_B, and PadeTwo2ndOrderFunctor< T >::Opt_C.

   {
     real_type ar(A * r);
     real_type br(B * r);
     real_type cr(C * r);
     real_type dr(D * r);
     real_type r2(r * r);
     real_type dr2(D * r2);
     real_type d2r2(dr * dr);
     real_type c2(C * C);
     real_type c2r(c2 * r);
     real_type bttm(1.0 / (1.0 + c2r + d2r2));
     real_type tp(A * r + br * r);
     real_type c2r2(cr * cr);
     real_type d4r4(d2r2 * d2r2);
     real_type bttm2(bttm * bttm);
     real_type bttm3(bttm * bttm2);
     real_type bttm4(bttm2 * bttm2);
     int i = 0;
     if (Opt_A)
     {
       derivs[i][0] = r2 * bttm;
       derivs[i][1] = r * (2.0 + c2r) * bttm2;
       derivs[i][2] = (2.0 - 2.0 * d2r2 * (3.0 + c2r)) * bttm3;
       i++;
     }
 
     if (Opt_B)
     {
       derivs[i][0] = -2.0 * cr * tp * bttm2;
       derivs[i][1] = -2 * cr * (A * (2.0 - 2.0 * d2r2) + br * (3.0 + c2r - d2r2)) * bttm3;
       derivs[i][2] = 4.0 * C *
           (A * (-1.0 + 2.0 * c2r + 8.0 * d2r2 - 3.0 * d4r4) + br * (-3.0 - d4r4 + 2.0 * d2r2 * (4.0 + c2r))) * bttm4;
       i++;
     }
 
     if (Opt_C)
     {
       derivs[i][0] = -2.0 * dr2 * tp * bttm2;
       derivs[i][1] = -2.0 * dr2 * (2.0 * br * (2.0 + c2r) + A * (3.0 + c2r - d2r2)) * bttm3;
       derivs[i][2] = -4.0 * dr *
           (br * (6.0 + 4.0 * c2r + c2 * c2r2 - 6.0 * d2r2 - 2.0 * c2r * d2r2) +
            A * (3.0 + d4r4 - 2.0 * d2r2 * (4.0 + c2r))) *
           bttm4;
       i++;
     }
     return true;
   }

◆ evaluateDerivatives() [2/2]

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

inlinevirtual

Reimplemented from OptimizableFunctorBase.

Definition at line 785 of file PadeFunctors.h.

References PadeTwo2ndOrderFunctor< T >::A, PadeTwo2ndOrderFunctor< T >::B, PadeTwo2ndOrderFunctor< T >::C, PadeTwo2ndOrderFunctor< T >::D, PadeTwo2ndOrderFunctor< T >::Opt_A, PadeTwo2ndOrderFunctor< T >::Opt_B, and PadeTwo2ndOrderFunctor< T >::Opt_C.

   {
     real_type ar(A * r);
     real_type br(B * r);
     real_type cr(C * r);
     real_type dr(D * r);
     real_type r2(r * r);
     real_type dr2(D * r2);
     real_type d2r2(dr * dr);
     real_type c2(C * C);
     real_type c2r(c2 * r);
     real_type bttm(1.0 / (1.0 + c2r + d2r2));
     real_type tp(A * r + br * r);
     real_type c2r2(cr * cr);
     real_type d4r4(d2r2 * d2r2);
     real_type bttm2(bttm * bttm);
     int i = 0;
     if (Opt_A)
     {
       derivs[i] = r2 * bttm;
       i++;
     }
 
     if (Opt_B)
     {
       derivs[i] = -2.0 * cr * tp * bttm2;
       i++;
     }
 
     if (Opt_C)
     {
       derivs[i] = -2.0 * dr2 * tp * bttm2;
       i++;
     }
     return true;
   }

◆ evaluateV()

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

inline

Definition at line 694 of file PadeFunctors.h.

References PadeTwo2ndOrderFunctor< T >::evaluate().

   {
     real_type sum(0);
     for (int idx = iStart; idx < iEnd; idx++)
       if (idx != iat)
         sum += evaluate(_distArray[idx]);
     return sum;
   }

◆ evaluateVGL()

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

inline

Definition at line 707 of file PadeFunctors.h.

References PadeTwo2ndOrderFunctor< T >::evaluate().

   {
     for (int idx = iStart; idx < iEnd; idx++)
     {
       valArray[idx] = evaluate(distArray[idx], gradArray[idx], laplArray[idx]);
       gradArray[idx] /= distArray[idx];
     }
     if (iat >= iStart && iat < iEnd)
       valArray[iat] = gradArray[iat] = laplArray[iat] = T(0);
   }

◆ 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 726 of file PadeFunctors.h.

References PadeTwo2ndOrderFunctor< T >::evaluate().

726 { return evaluate(r); }

qmcplusplus::PadeTwo2ndOrderFunctor::evaluate

real_type evaluate(real_type r)

Definition: PadeFunctors.h:668

◆ makeClone()

OptimizableFunctorBase* makeClone ( ) const

inlineoverridevirtual

create a clone of this object

Implements OptimizableFunctorBase.

Definition at line 659 of file PadeFunctors.h.

References PadeTwo2ndOrderFunctor< T >::PadeTwo2ndOrderFunctor().

659 { return new PadeTwo2ndOrderFunctor(*this); }

qmcplusplus::PadeTwo2ndOrderFunctor::PadeTwo2ndOrderFunctor

PadeTwo2ndOrderFunctor(real_type a=1.0, real_type b=1.0, real_type c=1.0, real_type d=1.0)

constructor

Definition: PadeFunctors.h:642

◆ put()

bool put ( xmlNodePtr cur )

inlineoverridevirtual

process input xml node

Parameters

cur	current xmlNode from which the data members are reset

Read in the Pade parameters from the xml input file.

Implements OptimizableFunctorBase.

Definition at line 828 of file PadeFunctors.h.

   {
     std::string fcup("yes");
     OhmmsAttributeSet p;
     p.add(fcup, "fixcusp");
     p.put(cur);
     if (fcup == "true")
       fcup = "yes";
     // if (fcup=="yes") app_log()<<" fixing cusp conditions"<< std::endl;
     real_type Atemp = A, Btemp = B, Ctemp = C, Dtemp = D;
     //jastrow[iab]->put(cur->xmlChildrenNode,wfs_ref.RealVars);
     xmlNodePtr tcur = cur->xmlChildrenNode;
     bool renewed    = false;
     while (tcur != NULL)
     {
       std::string cname((const char*)(tcur->name));
       if (cname == "parameter")
       {
         throw std::runtime_error(
             "Keyword 'parameter' has been replaced by 'var' in the 'correlation' of pade2 Jastrow!");
       }
       else if (cname == "var" || cname == "Var")
       {
         std::string id_in("0");
         std::string p_name("B");
         std::string doopt("yes");
         OhmmsAttributeSet rAttrib;
         rAttrib.add(id_in, "id");
         rAttrib.add(p_name, "name");
         rAttrib.add(doopt, "optimize");
         rAttrib.put(tcur);
         if (p_name == "A")
         {
           ID_A  = id_in;
           Opt_A = (doopt != "no");
           putContent(Atemp, tcur);
           renewed = true;
         }
         else if (p_name == "B")
         {
           ID_B  = id_in;
           Opt_B = (doopt != "no");
           putContent(Btemp, tcur);
           renewed = true;
         }
         else if (p_name == "C")
         {
           ID_C  = id_in;
           Opt_C = (doopt != "no");
           putContent(Ctemp, tcur);
           renewed = true;
         }
         else if (p_name == "D")
         {
           ID_D  = id_in;
           Opt_D = (doopt != "no");
           putContent(Dtemp, tcur);
           renewed = true;
         }
       }
       tcur = tcur->next;
     }
     if (renewed)
     {
       A = Atemp;
       B = Btemp;
       C = Ctemp;
       D = Dtemp;
       reset();
       //these are always active
       myVars.clear();
       if (Opt_A)
         myVars.insert(ID_A, B, true, optimize::LOGLINEAR_P);
       if (Opt_B)
         myVars.insert(ID_B, B, true, optimize::LOGLINEAR_P);
       if (Opt_C)
         myVars.insert(ID_C, C, true, optimize::OTHER_P);
       if (Opt_D)
         myVars.insert(ID_D, D, true, optimize::OTHER_P);
       //myVars.insert(ID_A,A,fcup!="yes");
     }
     int left_pad_space = 5;
     app_log() << std::endl;
     myVars.print(app_log(), left_pad_space, true);
     //LOGMSG("Jastrow (A*r+C*r*r)/(1+Br) = (" << A << "," << B << "," << C << ")")
     return true;
   }

◆ reset()

void reset ( )

inlineoverridevirtual

reset the internal variables.

Implements OptimizableFunctorBase.

Definition at line 663 of file PadeFunctors.h.

Referenced by PadeTwo2ndOrderFunctor< T >::PadeTwo2ndOrderFunctor(), PadeTwo2ndOrderFunctor< T >::put(), and PadeTwo2ndOrderFunctor< T >::resetParametersExclusive().

   {
     // A = a; B=b; C = c;
   }

◆ resetParametersExclusive()

void resetParametersExclusive ( const opt_variables_type & active )

inlineoverridevirtual

reset the parameters during optimizations.

Exclusive, see checkInVariablesExclusive

Implements OptimizableObject.

Definition at line 919 of file PadeFunctors.h.

References PadeTwo2ndOrderFunctor< T >::A, PadeTwo2ndOrderFunctor< T >::B, PadeTwo2ndOrderFunctor< T >::C, PadeTwo2ndOrderFunctor< T >::D, OptimizableFunctorBase::myVars, PadeTwo2ndOrderFunctor< T >::Opt_A, PadeTwo2ndOrderFunctor< T >::Opt_B, PadeTwo2ndOrderFunctor< T >::Opt_C, PadeTwo2ndOrderFunctor< T >::Opt_D, PadeTwo2ndOrderFunctor< T >::reset(), VariableSet::size(), and VariableSet::where().

   {
     if (myVars.size() == 0)
       return;
 
     int ia = myVars.where(0);
     if (ia < 0)
       return;
 
     int i = 0;
     if (Opt_A)
       A = std::real(myVars[i++] = active[ia++]);
     if (Opt_B)
       B = std::real(myVars[i++] = active[ia++]);
     if (Opt_C)
       C = std::real(myVars[i++] = active[ia++]);
     if (Opt_D)
       D = std::real(myVars[i++] = active[ia++]);
 
     reset();
   }