Collaboration diagram for mpqc::MolecularFiniteDifferenceDerivative< Order, Value >:

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Documentation

template<size_t Order, typename Value>
class mpqc::MolecularFiniteDifferenceDerivative< Order, Value >

Evaluates FiniteDifferenceDerivative with respect to molecular coordinates.

Public Member Functions
MolecularFiniteDifferenceDerivative (const KeyVal &kv)
The KeyVal constructor. More...

void write (KeyVal &kv) const override

Public Member Functions inherited from mpqc::math::FiniteDifferenceDerivative< Order, Value, MolecularCoordinates >
FiniteDifferenceDerivative (const KeyVal &kv)

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

double target_precision (size_t ord) const

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

Function (std::shared_ptr< MolecularCoordinates > params)

virtual ~Function ()

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

bool must_compute () const

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

virtual void set_params (std::shared_ptr< MolecularCoordinates > 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...

Static Public Attributes
constexpr static double default_target_precision_ = 1e-6

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

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

typedef MolecularCoordinates 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...

Protected Types inherited from mpqc::math::FiniteDifferenceDerivative< Order, Value, MolecularCoordinates >
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, MolecularCoordinates >
the function to differentiate More...

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

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

void set_value (TaylorExpansionCoefficients< Value > v)

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

Constructor & Destructor Documentation

◆ MolecularFiniteDifferenceDerivative()

template<size_t Order, typename Value >

mpqc::MolecularFiniteDifferenceDerivative< Order, Value >::MolecularFiniteDifferenceDerivative ( const KeyVal & kv )

inline

The KeyVal constructor.

Parameters

kv	the KeyVal object to be queried

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

Keyword	Type	Default	Description
coords	MolecularCoordinates	CartMolecularCoordinates (must specify the `atoms` keyword)	specifies which molecular coordinates will be used to compute the derivative. The only valid choice is CartMolecularCoordinates
atoms	Molecule	none	if `coords` is not specified, must specify this keyword to be able to construct CartMolecularCoordinates

Member Function Documentation

◆ write()

template<size_t Order, typename Value >

void mpqc::MolecularFiniteDifferenceDerivative< Order, Value >::write ( KeyVal & kv ) const

inlineoverridevirtual

prints this object to kv

Parameters

kv	the output KeyVal object

Implements mpqc::Property.

Member Data Documentation

◆ default_target_precision_

template<size_t Order, typename Value >

constexpr static double mpqc::MolecularFiniteDifferenceDerivative< Order, Value >::default_target_precision_ = 1e-6

staticconstexpr

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

mpqc/chemistry/qc/properties/findif.h

Search Results

Documentation

template<size_t Order, typename Value> class mpqc::MolecularFiniteDifferenceDerivative< Order, Value >

Public Member Functions

Static Public Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ MolecularFiniteDifferenceDerivative()

Member Function Documentation

◆ write()

Member Data Documentation

◆ default_target_precision_

template<size_t Order, typename Value>
class mpqc::MolecularFiniteDifferenceDerivative< Order, Value >