Pade function of

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

Inheritance diagram for Pade2ndOrderFunctor< T >:

Collaboration diagram for Pade2ndOrderFunctor< T >:

Public Member Functions
	Pade2ndOrderFunctor (const std::string &my_name, real_type a=1.0, real_type b=1.0, real_type c=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) const

real_type	evaluate (real_type r, real_type &dudr, real_type &d2udr2) const
	evaluate the value at r More...

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

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) override

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...

Static Public Member Functions
static void	mw_evaluateV (const int num_groups, const Pade2ndOrderFunctor const functors[], const int n_src, const int grp_ids, const int num_pairs, const int ref_at, const T mw_dist, const int dist_stride, T *mw_vals, Vector< char, OffloadPinnedAllocator< char >> &transfer_buffer)
	evaluate sum of the pair potentials FIXME More...

Public Attributes
real_type	A
	coefficients More...

real_type	B

real_type	C

real_type	C2

bool	Opt_A

bool	Opt_B

bool	Opt_C

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

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

std::string	ID_C
	id for C 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::Pade2ndOrderFunctor< T >

Pade function of

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

.

Prototype of the template parameter of TwoBodyJastrow and OneBodyJastrow

Definition at line 324 of file PadeFunctors.h.

Constructor & Destructor Documentation

◆ Pade2ndOrderFunctor()

Pade2ndOrderFunctor	(	const std::string &	my_name,
		real_type	a = `1.0`,
		real_type	b = `1.0`,
		real_type	c = `1.0`
	)

inline

constructor

Definition at line 337 of file PadeFunctors.h.

References Pade2ndOrderFunctor< T >::reset().

Referenced by Pade2ndOrderFunctor< T >::makeClone().

       : OptimizableFunctorBase(my_name), A(a), B(b), C(c), ID_A("0"), ID_B("0"), ID_C("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 591 of file PadeFunctors.h.

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

591 { 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 593 of file PadeFunctors.h.

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

593 { 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 452 of file PadeFunctors.h.

References Pade2ndOrderFunctor< T >::evaluate().

   {
     real_type dudr, d2udr2;
     real_type res = evaluate(r, dudr, d2udr2);
     return dudr;
   }

◆ evaluate() [1/3]

real_type evaluate ( real_type r ) const

inline

Parameters

r	the distance

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

Definition at line 357 of file PadeFunctors.h.

References Pade2ndOrderFunctor< T >::A, Pade2ndOrderFunctor< T >::B, and Pade2ndOrderFunctor< T >::C.

Referenced by Pade2ndOrderFunctor< T >::df(), Pade2ndOrderFunctor< T >::evaluateV(), Pade2ndOrderFunctor< T >::evaluateVGL(), Pade2ndOrderFunctor< T >::f(), and qmcplusplus::TEST_CASE().

   {
     real_type u = 1.0 / (1.0 + B * r);
     real_type v = A * r + C * r * r;
     return u * v;
   }

◆ evaluate() [2/3]

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

inline

evaluate the value at r

Parameters

r	the distance
dudr	return value
d2udr2	return value

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

Definition at line 370 of file PadeFunctors.h.

References Pade2ndOrderFunctor< T >::A, Pade2ndOrderFunctor< T >::B, Pade2ndOrderFunctor< T >::C, and Pade2ndOrderFunctor< T >::C2.

   {
     real_type u = 1.0 / (1.0 + B * r);
     real_type v = A * r + C * r * r;
     real_type w = A + C2 * r;
     dudr        = u * (w - B * u * v);
     d2udr2      = 2.0 * u * u * u * (C - B * A);
     return u * v;
   }

◆ evaluate() [3/3]

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

inline

Definition at line 380 of file PadeFunctors.h.

References Pade2ndOrderFunctor< T >::A, Pade2ndOrderFunctor< T >::B, Pade2ndOrderFunctor< T >::C, and Pade2ndOrderFunctor< T >::C2.

   {
     real_type u = 1.0 / (1.0 + B * r);
     real_type v = A * r + C * r * r;
     real_type w = A + C2 * r;
     dudr        = u * (w - B * u * v);
     d2udr2      = 2.0 * u * u * u * (C - B * A);
     std::cerr << "Third derivative not imlemented for Pade functor.\n";
     return u * v;
   }

◆ evaluateDerivatives() [1/2]

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

inlineoverridevirtual

Reimplemented from OptimizableFunctorBase.

Definition at line 459 of file PadeFunctors.h.

References Pade2ndOrderFunctor< T >::A, Pade2ndOrderFunctor< T >::B, Pade2ndOrderFunctor< T >::C, Pade2ndOrderFunctor< T >::Opt_A, Pade2ndOrderFunctor< T >::Opt_B, and Pade2ndOrderFunctor< T >::Opt_C.

   {
     real_type u  = 1.0 / (1.0 + B * r);
     real_type u2 = u * u;
     real_type u3 = u * u * u;
     real_type u4 = u * u * u * u;
     int i        = 0;
     if (Opt_A)
     {
       derivs[i][0] = r * u;
       derivs[i][1] = u2;
       derivs[i][2] = -2.0 * B * u3;
       i++;
     }
 
     if (Opt_B)
     {
       derivs[i][0] = -r * r * (A + C * r) * u2;
       derivs[i][1] = -r * (2.0 * A + C * r * (3.0 + B * r)) * u3;
       derivs[i][2] = -2.0 * u4 * (A - 2.0 * A * B * r + 3.0 * C * r);
       i++;
     }
 
     if (Opt_C)
     {
       derivs[i][0] = r * r * u;
       derivs[i][1] = r * (2.0 + B * r) * u2;
       derivs[i][2] = 2.0 * u3;
       i++;
     }
     return true;
   }

◆ evaluateDerivatives() [2/2]

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

inlineoverridevirtual

Reimplemented from OptimizableFunctorBase.

Definition at line 493 of file PadeFunctors.h.

References Pade2ndOrderFunctor< T >::A, Pade2ndOrderFunctor< T >::B, Pade2ndOrderFunctor< T >::C, Pade2ndOrderFunctor< T >::Opt_A, Pade2ndOrderFunctor< T >::Opt_B, and Pade2ndOrderFunctor< T >::Opt_C.

   {
     real_type u = 1.0 / (1.0 + B * r);
     int i       = 0;
     if (Opt_A)
     {
       derivs[i] = r * u;
       i++;
     }
     if (Opt_B)
     {
       derivs[i] = -r * r * (A + C * r) * u * u;
       i++;
     }
     if (Opt_C)
     {
       derivs[i] = r * r * u;
       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 391 of file PadeFunctors.h.

References Pade2ndOrderFunctor< 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 431 of file PadeFunctors.h.

References Pade2ndOrderFunctor< 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 450 of file PadeFunctors.h.

References Pade2ndOrderFunctor< T >::evaluate().

450 { return evaluate(r); }

qmcplusplus::Pade2ndOrderFunctor::evaluate

real_type evaluate(real_type r) const

Definition: PadeFunctors.h:357

◆ makeClone()

OptimizableFunctorBase* makeClone ( ) const

inlineoverridevirtual

create a clone of this object

Implements OptimizableFunctorBase.

Definition at line 343 of file PadeFunctors.h.

References Pade2ndOrderFunctor< T >::Pade2ndOrderFunctor().

343 { return new Pade2ndOrderFunctor(*this); }

qmcplusplus::Pade2ndOrderFunctor::Pade2ndOrderFunctor

Pade2ndOrderFunctor(const std::string &my_name, real_type a=1.0, real_type b=1.0, real_type c=1.0)

constructor

Definition: PadeFunctors.h:337

◆ mw_evaluateV()

static void mw_evaluateV	(	const int	num_groups,
		const Pade2ndOrderFunctor< T > *const	functors[],
		const int	n_src,
		const int *	grp_ids,
		const int	num_pairs,
		const int *	ref_at,
		const T *	mw_dist,
		const int	dist_stride,
		T *	mw_vals,
		Vector< char, OffloadPinnedAllocator< char >> &	transfer_buffer
	)

inlinestatic

evaluate sum of the pair potentials FIXME

Returns: $\sum u(r_j)$ for r_j < cutoff_radius

Definition at line 407 of file PadeFunctors.h.

   {
     for (int ip = 0; ip < num_pairs; ip++)
     {
       mw_vals[ip] = 0;
       for (int j = 0; j < n_src; j++)
       {
         const int ig = grp_ids[j];
         auto& functor(*functors[ig]);
         if (j != ref_at[ip])
           mw_vals[ip] += functor.evaluate(mw_dist[ip * dist_stride + j]);
       }
     }
   }

◆ 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 521 of file PadeFunctors.h.

   {
     real_type Atemp, Btemp, Ctemp;
     //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 doopt("yes");
         std::string id_in("0");
         std::string p_name("B");
         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;
         }
       }
       tcur = tcur->next;
     }
     if (renewed)
     {
       A = Atemp;
       B = Btemp;
       C = Ctemp;
       reset();
       //these are always active
       myVars.clear();
       if (Opt_A)
         myVars.insert(ID_A, A, true, optimize::LOGLINEAR_P);
       if (Opt_B)
         myVars.insert(ID_B, B, true, optimize::OTHER_P);
       if (Opt_C)
         myVars.insert(ID_C, C, true, optimize::LOGLINEAR_P);
     }
     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 347 of file PadeFunctors.h.

References Pade2ndOrderFunctor< T >::C, Pade2ndOrderFunctor< T >::C2, and OptimizableFunctorBase::cutoff_radius.

Referenced by Pade2ndOrderFunctor< T >::Pade2ndOrderFunctor(), Pade2ndOrderFunctor< T >::put(), and qmcplusplus::TEST_CASE().

   {
     // A = a; B=b; C = c;
     cutoff_radius = 1.0e4; //some big range
     C2            = 2.0 * C;
   }

◆ resetParametersExclusive()

void resetParametersExclusive ( const opt_variables_type & active )

inlineoverridevirtual

reset the parameters during optimizations.

Exclusive, see checkInVariablesExclusive

Implements OptimizableObject.

Definition at line 594 of file PadeFunctors.h.

References Pade2ndOrderFunctor< T >::A, Pade2ndOrderFunctor< T >::B, Pade2ndOrderFunctor< T >::C, Pade2ndOrderFunctor< T >::C2, Pade2ndOrderFunctor< T >::ID_A, Pade2ndOrderFunctor< T >::ID_B, Pade2ndOrderFunctor< T >::ID_C, OptimizableFunctorBase::myVars, and VariableSet::where().

   {
     int i = 0;
     if (ID_A != "0")
     {
       int ia = myVars.where(i);
       if (ia > -1)
         A = std::real(myVars[i] = active[ia]);
       i++;
     }
     if (ID_B != "0")
     {
       int ib = myVars.where(i);
       if (ib > -1)
         B = std::real(myVars[i] = active[ib]);
       i++;
     }
     if (ID_C != "0")
     {
       int ic = myVars.where(i);
       if (ic > -1)
         C = std::real(myVars[i] = active[ic]);
       i++;
     }
     C2 = 2.0 * C;
   }