Documentation

template<typename Tile, typename Policy>
class mpqc::lcao::LCAOWavefunction< Tile, Policy >

LCAOWavefunction is a Wavefunction with an LCAOFactory.

This models wave function methods expressed in LCAO basis (e.g. traditional electron correlation methods, like MO-basis CCSD).

Todo:: elaborate LCAOWavefunction documentation

Public Types
using	AOFactoryType = gaussian::AOFactory< Tile, Policy >

using	ArrayType = typename AOFactoryType::TArray

using	DirectTArray = typename AOFactoryType::DirectTArray

using	LCAOFactoryType = LCAOFactory< Tile, Policy >

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

virtual	~LCAOWavefunction ()=default

LCAOFactoryType &	lcao_factory ()

const LCAOFactoryType &	lcao_factory () const

AOFactoryType &	ao_factory ()

const AOFactoryType &	ao_factory () const

void	obsolete () override

virtual void	init_sdref (std::shared_ptr< lcao::Wavefunction > ref_wfn, double target_ref_precision)
	initializes the orbital spaces associated with a (closed-shell, for now) single-determinant reference state More...

const std::shared_ptr< const ::mpqc::utility::TRange1Engine > &	trange1_engine () const

bool	is_frozen_core () const

int	charge () const

size_t	occ_block () const

size_t	unocc_block () const

auto	localizer () const

auto	cluster_occupied_orbitals () const

Protected Member Functions
std::tuple< Eigen::VectorXd, TA::DistArray< Tile, Policy > >	compute_canonical_occupied_orbitals (bool use_df=true) const

std::unique_ptr< Eigen::VectorXd >	compute_diagonal_fpq (bool df)
	computes the MO-basis Fock matrix and extracts the diagonal elements More...

void	init_closed_shell_cabs_svd ()

void	init_closed_shell_dualbasis_cabs_svd (std::string ri_method)

Member Typedef Documentation

◆ AOFactoryType

template<typename Tile , typename Policy >

using mpqc::lcao::LCAOWavefunction< Tile, Policy >::AOFactoryType = gaussian::AOFactory<Tile, Policy>

◆ ArrayType

template<typename Tile , typename Policy >

using mpqc::lcao::LCAOWavefunction< Tile, Policy >::ArrayType = typename AOFactoryType::TArray

◆ DirectTArray

template<typename Tile , typename Policy >

using mpqc::lcao::LCAOWavefunction< Tile, Policy >::DirectTArray = typename AOFactoryType::DirectTArray

◆ LCAOFactoryType

template<typename Tile , typename Policy >

using mpqc::lcao::LCAOWavefunction< Tile, Policy >::LCAOFactoryType = LCAOFactory<Tile, Policy>

Constructor & Destructor Documentation

◆ LCAOWavefunction()

template<typename Tile , typename Policy >

LCAOWavefunction::LCAOWavefunction ( const KeyVal & kv )

The KeyVal constructor.

The KeyVal object will be queried for all keywords of Wavefunction and LCAOFactory, and the following keywords:

Keyword	Type	Default	Description
`frozen_core`	bool	`true`	if true, core electrons (defined by the standard "large" core convention) are not correlated
`n_frozen_core`	int	the size of "large" core, if `frozen_core` is true, else 0	specifies the number of frozen core orbitals
`n_frozen_uocc`	int	0	specifies the number of frozen unoccupied orbitals, i.e. the number of highest-energy unoccupied orbitals to be excluded from correlated treatment; nonzero value only supported for references producing canonical orbitals
`"charge"`	int	0	the net charge of the molecule (derived classes may refine the meaning of this keyword)
`"obs_block_size"`	int	24	the target OBS (Orbital Basis Set) space block size
`"occ_block_size"`	int	`"$obs_block_size"`	the target block size of the occupied space
`"uocc_block_size"`	int	`"$obs_block_size"`	the target block size of the unoccupied space
`"localizer"`	OrbitalLocalizer	null	specifies the object used to localize the occupied orbitals (core and valence orbitals are localized separately)
`"cluster_occupied_orbitals"`	bool	true, if `"localizer"` is given, false otherwise	whether the (localized) occupied orbitals will be clustered; only used if `"localizer"` is given
`"export_orbitals"`	bool	false	if true, export orbitals to a molden file; file is written by rank 0
`"population_analysis"`	PopulationAnalysis	none	if given, perform population analysis and print the results in ad-hoc format to the standard output

◆ ~LCAOWavefunction()

template<typename Tile , typename Policy >

virtual mpqc::lcao::LCAOWavefunction< Tile, Policy >::~LCAOWavefunction ( )

virtualdefault

Member Function Documentation

◆ ao_factory() [1/2]

template<typename Tile , typename Policy >

AOFactoryType& mpqc::lcao::LCAOWavefunction< Tile, Policy >::ao_factory ( )

inline

◆ ao_factory() [2/2]

template<typename Tile , typename Policy >

const AOFactoryType& mpqc::lcao::LCAOWavefunction< Tile, Policy >::ao_factory ( ) const

inline

◆ charge()

template<typename Tile , typename Policy >

int mpqc::lcao::LCAOWavefunction< Tile, Policy >::charge ( ) const

inline

◆ cluster_occupied_orbitals()

template<typename Tile , typename Policy >

auto mpqc::lcao::LCAOWavefunction< Tile, Policy >::cluster_occupied_orbitals ( ) const

inline

Returns: true if occupied orbitals were clustered

◆ compute_canonical_occupied_orbitals()

template<typename Tile , typename Policy >

std::tuple< Eigen::VectorXd, TA::DistArray< Tile, Policy > > LCAOWavefunction::compute_canonical_occupied_orbitals ( bool use_df = true ) const

protected

◆ compute_diagonal_fpq()

template<typename Tile , typename Policy >

std::unique_ptr< Eigen::VectorXd > LCAOWavefunction::compute_diagonal_fpq ( bool df )

protected

computes the MO-basis Fock matrix and extracts the diagonal elements

◆ init_closed_shell_cabs_svd()

template<typename Tile , typename Policy >

void LCAOWavefunction::init_closed_shell_cabs_svd

protected

◆ init_closed_shell_dualbasis_cabs_svd()

template<typename Tile , typename Policy >

void LCAOWavefunction::init_closed_shell_dualbasis_cabs_svd ( std::string ri_method )

protected

◆ init_sdref()

template<typename Tile , typename Policy >

void LCAOWavefunction::init_sdref	(	std::shared_ptr< lcao::Wavefunction >	ref_wfn,
		double	target_ref_precision
	)

virtual

initializes the orbital spaces associated with a (closed-shell, for now) single-determinant reference state

Parameters

ref_wfn	the reference wave function; expected to provide either CanonicalOrbitalSpace or PopulatedOrbitalSpace
target_ref_precision	the precision with which to compute the orbitals (also see OrbitalSpace::Provider::evaluate())

◆ is_frozen_core()

template<typename Tile , typename Policy >

bool mpqc::lcao::LCAOWavefunction< Tile, Policy >::is_frozen_core ( ) const

inline

◆ lcao_factory() [1/2]

template<typename Tile , typename Policy >

LCAOFactoryType& mpqc::lcao::LCAOWavefunction< Tile, Policy >::lcao_factory ( )

inline

◆ lcao_factory() [2/2]

template<typename Tile , typename Policy >

const LCAOFactoryType& mpqc::lcao::LCAOWavefunction< Tile, Policy >::lcao_factory ( ) const

inline

◆ localizer()

template<typename Tile , typename Policy >

auto mpqc::lcao::LCAOWavefunction< Tile, Policy >::localizer ( ) const

inline

Returns: std::shared_ptr to the localizer object; default-initialized if not given

◆ obsolete()

template<typename Tile , typename Policy >

void mpqc::lcao::LCAOWavefunction< Tile, Policy >::obsolete ( )

inlineoverride

◆ occ_block()

template<typename Tile , typename Policy >

size_t mpqc::lcao::LCAOWavefunction< Tile, Policy >::occ_block ( ) const

inline

◆ trange1_engine()

template<typename Tile , typename Policy >

const std::shared_ptr<const ::mpqc::utility::TRange1Engine>& mpqc::lcao::LCAOWavefunction< Tile, Policy >::trange1_engine ( ) const

inline

◆ unocc_block()

template<typename Tile , typename Policy >

size_t mpqc::lcao::LCAOWavefunction< Tile, Policy >::unocc_block ( ) const

inline

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

mpqc/chemistry/qc/lcao/wfn/fwd.h
mpqc/chemistry/qc/lcao/wfn/lcao_wfn.h
mpqc/chemistry/qc/lcao/wfn/lcao_wfn.ipp

Documentation

template<typename Tile, typename Policy> class mpqc::lcao::LCAOWavefunction< Tile, Policy >

Public Types

Public Member Functions

Protected Member Functions

Member Typedef Documentation

◆ AOFactoryType

◆ ArrayType

◆ DirectTArray

◆ LCAOFactoryType

Constructor & Destructor Documentation

◆ LCAOWavefunction()

◆ ~LCAOWavefunction()

Member Function Documentation

◆ ao_factory() [1/2]

◆ ao_factory() [2/2]

◆ charge()

◆ cluster_occupied_orbitals()

◆ compute_canonical_occupied_orbitals()

◆ compute_diagonal_fpq()

◆ init_closed_shell_cabs_svd()

◆ init_closed_shell_dualbasis_cabs_svd()

◆ init_sdref()

◆ is_frozen_core()

◆ lcao_factory() [1/2]

◆ lcao_factory() [2/2]

◆ localizer()

◆ obsolete()

◆ occ_block()

◆ trange1_engine()

◆ unocc_block()

template<typename Tile, typename Policy>
class mpqc::lcao::LCAOWavefunction< Tile, Policy >