Collaboration diagram for mpqc::math::FiniteDifferenceDerivative< Order, Value, Parameters >:

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Documentation

template<size_t Order, typename Value, typename Parameters>
class mpqc::math::FiniteDifferenceDerivative< Order, Value, Parameters >

Computes finite-difference approximation to function derivatives.

Public Member Functions
	FiniteDifferenceDerivative (const KeyVal &kv)

Public Member Functions inherited from mpqc::math::TaylorExpansionFunction< Value, Parameters >
size_t	order () const

double	target_precision (size_t ord) const

Public Member Functions inherited from mpqc::math::Function< TaylorExpansionCoefficients< Value >, Parameters >
	Function ()=default

	Function (std::shared_ptr< Parameters > params)

virtual	~Function ()

std::shared_ptr< const TaylorExpansionCoefficients< Value > >	value ()

bool	must_compute () const

std::shared_ptr< const Parameters >	params () const

virtual void	set_params (std::shared_ptr< Parameters > params)

Public Member Functions inherited from mpqc::DescribedClass
	DescribedClass ()=default

virtual	~DescribedClass ()

std::string	class_key () const

Public Member Functions inherited from mpqc::enable_shared_from_this< DescribedClass >
virtual	~enable_shared_from_this ()=default

std::shared_ptr< DescribedClass >	shared_from_this ()
	returns the pointer to this object More...

std::shared_ptr< std::add_const_t< DescribedClass > >	shared_from_this () const
	returns the pointer to this object More...

Public Member Functions inherited from mpqc::detail::virt_base_of_enable_shared_from_this
virtual	~virt_base_of_enable_shared_from_this ()=default

bool	shared_from_this_possible () const

template<typename Target , typename = std::enable_if_t<!std::is_const_v<Target>>>
std::shared_ptr< Target >	cast_shared_from_this_to ()
	returns the pointer to this cast to a particular type More...

template<typename Target >
std::shared_ptr< std::add_const_t< Target > >	cast_shared_from_this_to () const
	returns the pointer to this cast to a particular type More...

Protected Types
using	DerivIdx = std::array< size_t, Order >

using	Displacement = std::array< double, Order >

using	LinearCombinationOfDisplacements = std::vector< std::pair< Displacement, double > >

using	function_type = TaylorExpansionFunction< Value, Parameters >
	the function to differentiate More...

Protected Member Functions
	FiniteDifferenceDerivative (const KeyVal &kv, std::shared_ptr< Parameters > params, double default_target_precision)
	The KeyVal constructor. More...

virtual LinearCombinationOfDisplacements	generate_displacements (DerivIdx idx) const

std::shared_ptr< const function_type >	function () const

double	delta () const

size_t	error_order () const

Protected Member Functions inherited from mpqc::math::TaylorExpansionFunction< Value, Parameters >
	TaylorExpansionFunction (const KeyVal &kv, std::shared_ptr< Parameters > params, double default_precision=default_precision_)
	auxiliary KeyVal constructor More...

Protected Member Functions inherited from mpqc::math::Function< TaylorExpansionCoefficients< Value >, Parameters >
const Timestampable< TaylorExpansionCoefficients< Value > > &	get_value () const

void	set_value (TaylorExpansionCoefficients< Value > v)

Additional Inherited Members
Public Types inherited from mpqc::math::TaylorExpansionFunction< Value, Parameters >
typedef Function< TaylorExpansionCoefficients< Value >, Parameters >	function_base_type

Public Types inherited from mpqc::math::Function< TaylorExpansionCoefficients< Value >, Parameters >
typedef TaylorExpansionCoefficients< Value >	value_type

typedef Parameters	parameters_type

using	Timestampable = ::mpqc::utility::Timestampable< X >

Public Types inherited from mpqc::DescribedClass
typedef std::shared_ptr< DescribedClass >(*	keyval_ctor_wrapper_type) (const KeyVal &)

Static Public Member Functions inherited from mpqc::DescribedClass
static keyval_ctor_wrapper_type	type_to_keyval_ctor (const std::string &type_name)

template<typename T >
static void	register_keyval_ctor ()

template<typename T >
static bool	is_registered ()

template<typename T >
static std::string	class_key ()

static const keyval_ctor_registry_type &	keyval_ctor_registry ()
	returns const ref to the keyval ctor registry More...

Static Protected Attributes inherited from mpqc::math::TaylorExpansionFunction< Value, Parameters >
static constexpr double	default_precision_ = 1e-8
	the default target precision to use if not provided to the constructor More...

Member Typedef Documentation

◆ DerivIdx

template<size_t Order, typename Value , typename Parameters >

using mpqc::math::FiniteDifferenceDerivative< Order, Value, Parameters >::DerivIdx = std::array<size_t, Order>

protected

◆ Displacement

template<size_t Order, typename Value , typename Parameters >

using mpqc::math::FiniteDifferenceDerivative< Order, Value, Parameters >::Displacement = std::array<double, Order>

protected

◆ function_type

template<size_t Order, typename Value , typename Parameters >

using mpqc::math::FiniteDifferenceDerivative< Order, Value, Parameters >::function_type = TaylorExpansionFunction<Value, Parameters>

protected

the function to differentiate

◆ LinearCombinationOfDisplacements

template<size_t Order, typename Value , typename Parameters >

using mpqc::math::FiniteDifferenceDerivative< Order, Value, Parameters >::LinearCombinationOfDisplacements = std::vector<std::pair<Displacement, double> >

protected

Constructor & Destructor Documentation

◆ FiniteDifferenceDerivative() [1/2]

template<size_t Order, typename Value , typename Parameters >

mpqc::math::FiniteDifferenceDerivative< Order, Value, Parameters >::FiniteDifferenceDerivative ( const KeyVal & kv )

inline

◆ FiniteDifferenceDerivative() [2/2]

template<size_t Order, typename Value , typename Parameters >

mpqc::math::FiniteDifferenceDerivative< Order, Value, Parameters >::FiniteDifferenceDerivative	(	const KeyVal &	kv,
		std::shared_ptr< Parameters >	params,
		double	default_target_precision
	)

inlineprotected

The KeyVal constructor.

Parameters

kv	the KeyVal object to be queried

The KeyVal object will be queried for all keywords of the protected KeyVal ctor of the TaylorExpansionFunction class, as well as the following keywords:

Keyword	Type	Default	Description
delta	real	0.01	the displacement size, in the internal units of Parameters
error_order	int	accuracy of the finite difference stencil	controls the stencil order to use: 0 = use the lowest order stensil (accurate to $\mathcal{O}(\delta^2)$ ), 1 = next lowest order (accurate to $\mathcal{O}(\delta^24)$ ), etc.

Member Function Documentation

◆ delta()

template<size_t Order, typename Value , typename Parameters >

double mpqc::math::FiniteDifferenceDerivative< Order, Value, Parameters >::delta ( ) const

inlineprotected

◆ error_order()

template<size_t Order, typename Value , typename Parameters >

size_t mpqc::math::FiniteDifferenceDerivative< Order, Value, Parameters >::error_order ( ) const

inlineprotected

◆ function()

template<size_t Order, typename Value , typename Parameters >

std::shared_ptr<const function_type> mpqc::math::FiniteDifferenceDerivative< Order, Value, Parameters >::function ( ) const

inlineprotected

◆ generate_displacements()

template<size_t Order, typename Value , typename Parameters >

virtual LinearCombinationOfDisplacements mpqc::math::FiniteDifferenceDerivative< Order, Value, Parameters >::generate_displacements ( DerivIdx idx ) const

inlineprotectedvirtual

derived classes may need to customize how displacements are computed

Parameters

idx	the index of the derivative

Returns: the stensil formula as a LinearCombinationOfDisplacements

manual implementations of FiniteDifferenceDerivative::generate_displacements for different orders

The documentation for this class was generated from the following file:

mpqc/math/function/findif.h

Documentation

template<size_t Order, typename Value, typename Parameters> class mpqc::math::FiniteDifferenceDerivative< Order, Value, Parameters >

Public Member Functions

Protected Types

Protected Member Functions

Additional Inherited Members

Member Typedef Documentation

◆ DerivIdx

◆ Displacement

◆ function_type

◆ LinearCombinationOfDisplacements

Constructor & Destructor Documentation

◆ FiniteDifferenceDerivative() [1/2]

◆ FiniteDifferenceDerivative() [2/2]

Member Function Documentation

◆ delta()

◆ error_order()

◆ function()

◆ generate_displacements()

template<size_t Order, typename Value, typename Parameters>
class mpqc::math::FiniteDifferenceDerivative< Order, Value, Parameters >