#include <points.h>

Inheritance diagram for psi::RKSFunctions:

Public Member Functions
	RKSFunctions (std::shared_ptr< BasisSet > primary, int max_points, int max_functions)

	~RKSFunctions () override

void	set_pointers (SharedMatrix Da_occ_AO) override

void	set_pointers (SharedMatrix Da_occ_AO, SharedMatrix Db_occ_AO) override

void	compute_points (std::shared_ptr< BlockOPoints > block, bool force_compute=true) override

std::vector< SharedMatrix >	scratch () override

std::vector< SharedMatrix >	D_scratch () override

void	print (std::string out_fname="outfile", int print=2) const override

void	compute_orbitals (std::shared_ptr< BlockOPoints > block, bool force_compute=true) override

void	set_Cs (SharedMatrix Cocc) override

void	set_Cs (SharedMatrix Caocc, SharedMatrix Cbocc) override

size_t	block_index ()

Public Member Functions inherited from psi::PointFunctions
	PointFunctions (std::shared_ptr< BasisSet > primary, int max_points, int max_functions)

	~PointFunctions () override

void	set_cache_map (std::unordered_map< size_t, std::map< std::string, SharedMatrix >> *cache_map)

std::shared_ptr< Vector >	point_value (const std::string &key)

std::map< std::string, SharedVector > &	point_values ()

SharedMatrix	basis_value (const std::string &key)

std::map< std::string, SharedMatrix > &	basis_values ()

int	ansatz () const

void	set_ansatz (int ansatz)

std::shared_ptr< Matrix >	orbital_value (const std::string &key)

std::map< std::string, SharedMatrix > &	orbital_values ()

Public Member Functions inherited from psi::BasisFunctions
	BasisFunctions (std::shared_ptr< BasisSet > primary, int max_points, int max_functions)

virtual	~BasisFunctions ()

void	compute_functions (std::shared_ptr< BlockOPoints > block)

SharedMatrix	basis_value (const std::string &key)

std::map< std::string, SharedMatrix > &	basis_values ()

int	max_functions () const

int	max_points () const

int	deriv () const

void	set_deriv (int deriv)

void	set_max_functions (int max_functions)

void	set_max_points (int max_points)

Protected Member Functions
void	build_temps ()
	Build temporary work arrays. More...

void	allocate () override
	Allocate registers. More...

Protected Attributes
SharedMatrix	D_AO_
	Density matrix, AO. More...

SharedMatrix	temp_
	Buffer for half-transform. More...

SharedMatrix	D_local_
	Local D matrix. More...

SharedMatrix	C_AO_
	Orbital coefficients, AO. More...

SharedMatrix	C_local_
	Orbital coefficeints, local AO. More...

Protected Attributes inherited from psi::PointFunctions
size_t	block_index_
	The index of the current referenced block. More...

std::unordered_map< size_t, std::map< std::string, SharedMatrix > > *	cache_map_ = nullptr

std::map< std::string, SharedMatrix > *	current_basis_map_ = nullptr

int	ansatz_
	Ansatz (0 - LSDA, 1 - GGA, 2 - Meta-GGA) More...

std::map< std::string, std::shared_ptr< Vector > >	point_values_
	Map of value names to Vectors containing values. More...

std::map< std::string, std::shared_ptr< Matrix > >	orbital_values_
	Map of value names to Matrices containing values. More...

Protected Attributes inherited from psi::BasisFunctions
std::shared_ptr< BasisSet >	primary_
	Basis set for this BasisFunctions. More...

bool	puream_
	Pure AM or not. More...

int	max_points_
	Maximum number of points in a block. More...

int	max_functions_
	Maximum number of functions in a block. More...

int	deriv_
	Maximum derivative to compute. More...

std::map< std::string, SharedMatrix >	basis_values_
	Map of value names to Matrices containing values. More...

std::map< std::string, SharedMatrix >	basis_temps_
	Map of temp names to Matrices containing temps. More...

Constructor & Destructor Documentation

psi::RKSFunctions::RKSFunctions	(	std::shared_ptr< BasisSet >	primary,
		int	max_points,
		int	max_functions
	)

psi::RKSFunctions::~RKSFunctions ( )

override

Member Function Documentation

void psi::RKSFunctions::allocate ( )

overrideprotectedvirtual

Allocate registers.

Reimplemented from psi::BasisFunctions.

size_t psi::RKSFunctions::block_index ( )

inline

void psi::RKSFunctions::build_temps ( )

protected

Build temporary work arrays.

void psi::RKSFunctions::compute_orbitals	(	std::shared_ptr< BlockOPoints >	block,
		bool	force_compute = `true`
	)

overridevirtual

Implements psi::PointFunctions.

void psi::RKSFunctions::compute_points	(	std::shared_ptr< BlockOPoints >	block,
		bool	force_compute = `true`
	)

overridevirtual

Implements psi::PointFunctions.

std::vector< SharedMatrix > psi::RKSFunctions::D_scratch ( )

overridevirtual

Implements psi::PointFunctions.

void psi::RKSFunctions::print	(	std::string	out_fname = `"outfile"`,
		int	print = `2`
	)		const

overridevirtual

Reimplemented from psi::BasisFunctions.

std::vector< SharedMatrix > psi::RKSFunctions::scratch ( )

overridevirtual

Implements psi::PointFunctions.

void psi::RKSFunctions::set_Cs ( SharedMatrix Cocc )

overridevirtual

Implements psi::PointFunctions.

void psi::RKSFunctions::set_Cs	(	SharedMatrix	Caocc,
		SharedMatrix	Cbocc
	)

overridevirtual

Implements psi::PointFunctions.

void psi::RKSFunctions::set_pointers ( SharedMatrix Da_occ_AO )

overridevirtual

Implements psi::PointFunctions.

void psi::RKSFunctions::set_pointers	(	SharedMatrix	Da_occ_AO,
		SharedMatrix	Db_occ_AO
	)

overridevirtual

Implements psi::PointFunctions.

Member Data Documentation

SharedMatrix psi::RKSFunctions::C_AO_

protected

Orbital coefficients, AO.

SharedMatrix psi::RKSFunctions::C_local_

protected

Orbital coefficeints, local AO.

SharedMatrix psi::RKSFunctions::D_AO_

protected

Density matrix, AO.

SharedMatrix psi::RKSFunctions::D_local_

protected

Local D matrix.

SharedMatrix psi::RKSFunctions::temp_

protected

Buffer for half-transform.

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

Public Member Functions

Protected Member Functions

Protected Attributes

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation