mpqc::CartMolecularCoordinates Class Reference

Collaboration diagram for mpqc::CartMolecularCoordinates:

Documentation

The CartMolecularCoordinates class represents Cartesian coordinates of a Molecule.

Public Member Functions
	CartMolecularCoordinates (const std::shared_ptr< Molecule > &mol)
	CartMolecularCoordinates (const KeyVal &kv)
	The KeyVal constructor. More...
virtual	~CartMolecularCoordinates ()
size_t	size () const override
std::shared_ptr< MolecularCoordinates >	clone () const override
void	displace (size_t ncoords, size_t *coords, double *displacements) override
void	print (std::ostream &os=ExEnv::out0()) const override
Public Member Functions inherited from mpqc::MolecularCoordinates
	MolecularCoordinates (const std::shared_ptr< Molecule > &mol)
	MolecularCoordinates (const KeyVal &kv)
	The KeyVal constructor. More...
virtual	~MolecularCoordinates ()
virtual size_t	nconstrained () const
const std::shared_ptr< Molecule >	molecule () const
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...

Additional Inherited Members
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 Member Functions inherited from mpqc::MolecularCoordinates
void	update_molecule (const std::vector< Atom > &atoms)

Constructor & Destructor Documentation

CartMolecularCoordinates() [1/2]

CartMolecularCoordinates::CartMolecularCoordinates

(

const std::shared_ptr< Molecule > &

mol

)

CartMolecularCoordinates() [2/2]

CartMolecularCoordinates::CartMolecularCoordinates

(

const KeyVal &

kv

)

The KeyVal constructor.

Parameters

kv	the KeyVal object to be queried

The KeyVal object will be query the keywords of class MolecularCoordinates.

~CartMolecularCoordinates()

CartMolecularCoordinates::~CartMolecularCoordinates ( )

virtual

Member Function Documentation

clone()

std::shared_ptr< MolecularCoordinates > CartMolecularCoordinates::clone ( ) const

overridevirtual

clones this object

Returns

a clone of this object

Implements mpqc::MolecularCoordinates.

displace()

void CartMolecularCoordinates::displace ( size_t  ncoords, size_t *  coords, double *  displacements  )

overridevirtual

Implements mpqc::MolecularCoordinates.

print()

void CartMolecularCoordinates::print ( std::ostream &  os = ExEnv::out0() ) const

overridevirtual

prints this object to a std::ostream @params os the std::ostream object to which the output will be directed

Implements mpqc::MolecularCoordinates.

size()

size_t CartMolecularCoordinates::size ( ) const

overridevirtual

Reports the number of coordinates

Returns

the number of coordinates

Implements mpqc::MolecularCoordinates.

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

• mpqc/chemistry/molecule/coords.h
• mpqc/chemistry/molecule/coords.cpp