mpqc::lcao::ESolveDensityBuilder< Tile, Policy > Class Template Reference

Collaboration diagram for mpqc::lcao::ESolveDensityBuilder< Tile, Policy >:

Documentation

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

Computes new density and orbitals from a Fock matrix using an eigensolver.

Public Types
using	array_type = typename DensityBuilder< Tile, Policy >::array_type
using	arrayvec_type = typename DensityBuilder< Tile, Policy >::arrayvec_type
Public Types inherited from mpqc::lcao::DensityBuilder< Tile, Policy >
using	array_type = TA::DistArray< Tile, Policy >
using	arrayvec_type = TA::DistArrayVector< Tile, Policy >

Public Member Functions
	ESolveDensityBuilder ()=default
	ESolveDensityBuilder (ESolveDensityBuilder const &)=default
	ESolveDensityBuilder (ESolveDensityBuilder &&)=default
ESolveDensityBuilder &	operator= (ESolveDensityBuilder const &)=default
ESolveDensityBuilder &	operator= (ESolveDensityBuilder &&)=default
	~ESolveDensityBuilder () noexcept=default
	ESolveDensityBuilder (array_type const &S, int64_t nalpha, int64_t nbeta, int64_t nclusters, double TcutC=0.0, std::string const &metric_decomp_type="cholesky_inverse", double target_condition_number=1.0e8, std::shared_ptr< OrbitalLocalizer< Tile, Policy >> localizer=nullptr, bool localize_core=false, int64_t ncore=0, bool clustered_coeffs=false, const arrayvec_type &r_xyz={})
std::pair< arrayvec_type, arrayvec_type >	operator() (arrayvec_type const &F) const override
double	condition_num_threshold () const
void	condition_num_threshold (double thresh)
double	TcutC () const
bool	localize () const
const Eigen::VectorXd &	orbital_energies () const
array_type	C () const
Public Member Functions inherited from mpqc::lcao::DensityBuilder< Tile, Policy >
	DensityBuilder ()=default
	DensityBuilder (DensityBuilder const &)=default
	DensityBuilder (DensityBuilder &&)=default
DensityBuilder &	operator= (DensityBuilder const &)=default
DensityBuilder &	operator= (DensityBuilder &&)=default
virtual	~DensityBuilder ()
virtual std::pair< arrayvec_type, arrayvec_type >	operator() (arrayvec_type const &) const =0
virtual void	log_iter (std::ostream &os=ExEnv::out0()) const

Member Typedef Documentation

array_type

template<typename Tile , typename Policy >

using mpqc::lcao::ESolveDensityBuilder< Tile, Policy >::array_type = typename DensityBuilder<Tile, Policy>::array_type

arrayvec_type

template<typename Tile , typename Policy >

using mpqc::lcao::ESolveDensityBuilder< Tile, Policy >::arrayvec_type = typename DensityBuilder<Tile, Policy>::arrayvec_type

Constructor & Destructor Documentation

ESolveDensityBuilder() [1/4]

template<typename Tile , typename Policy >

mpqc::lcao::ESolveDensityBuilder< Tile, Policy >::ESolveDensityBuilder ( )

default

ESolveDensityBuilder() [2/4]

template<typename Tile , typename Policy >

mpqc::lcao::ESolveDensityBuilder< Tile, Policy >::ESolveDensityBuilder ( ESolveDensityBuilder< Tile, Policy > const &  )

default

ESolveDensityBuilder() [3/4]

template<typename Tile , typename Policy >

mpqc::lcao::ESolveDensityBuilder< Tile, Policy >::ESolveDensityBuilder ( ESolveDensityBuilder< Tile, Policy > &&  )

default

~ESolveDensityBuilder()

template<typename Tile , typename Policy >

mpqc::lcao::ESolveDensityBuilder< Tile, Policy >::~ESolveDensityBuilder ( )

defaultnoexcept

ESolveDensityBuilder() [4/4]

template<typename Tile , typename Policy >

mpqc::lcao::ESolveDensityBuilder< Tile, Policy >::ESolveDensityBuilder	(	array_type const &	S,
		int64_t	nalpha,
		int64_t	nbeta,
		int64_t	nclusters,
		double	TcutC = 0.0,
		std::string const &	metric_decomp_type = "cholesky_inverse",
		double	target_condition_number = 1.0e8,
		std::shared_ptr< OrbitalLocalizer< Tile, Policy >>	localizer = nullptr,
		bool	localize_core = false,
		int64_t	ncore = 0,
		bool	clustered_coeffs = false,
		const arrayvec_type &	r_xyz = {}
	)

Parameters

S	the AO overlap matrix
nalpha	the number of spin-up ( ) electrons
nbeta	the number of spin-down ( ) electrons
nclusters	the target number of clusters to form from the MOs
TcutC	threshold to use for truncating tiles of orbitals
metric_decomp_type	how to orthonormalize the basis
target_condition_number	the target condition number to use when computing the orthonormal basis
localizer	pointer to the OrbitalLocalizer object used to localize orbitals
localize_core	whether to localize the core orbitals
ncore	the number of core orbitals
clustered_coeffs	whether to cluster localized MOs
r_xyz	AO dipole moment integrals, only used if clustered_coeffs is true

Member Function Documentation

C()

template<typename Tile , typename Policy >

array_type mpqc::lcao::ESolveDensityBuilder< Tile, Policy >::C ( ) const

inline

condition_num_threshold() [1/2]

template<typename Tile , typename Policy >

double mpqc::lcao::ESolveDensityBuilder< Tile, Policy >::condition_num_threshold ( ) const

inline

condition_num_threshold() [2/2]

template<typename Tile , typename Policy >

void mpqc::lcao::ESolveDensityBuilder< Tile, Policy >::condition_num_threshold ( double  thresh )

inline

localize()

template<typename Tile , typename Policy >

bool mpqc::lcao::ESolveDensityBuilder< Tile, Policy >::localize ( ) const

inline

operator()()

template<typename Tile , typename Policy >

std::pair< typename ESolveDensityBuilder< Tile, Policy >::arrayvec_type, typename ESolveDensityBuilder< Tile, Policy >::arrayvec_type > mpqc::lcao::ESolveDensityBuilder< Tile, Policy >::operator() ( arrayvec_type const &  F ) const

override

operator=() [1/2]

template<typename Tile , typename Policy >

ESolveDensityBuilder& mpqc::lcao::ESolveDensityBuilder< Tile, Policy >::operator= ( ESolveDensityBuilder< Tile, Policy > &&  )

default

operator=() [2/2]

template<typename Tile , typename Policy >

ESolveDensityBuilder& mpqc::lcao::ESolveDensityBuilder< Tile, Policy >::operator= ( ESolveDensityBuilder< Tile, Policy > const &  )

default

orbital_energies()

template<typename Tile , typename Policy >

const Eigen::VectorXd& mpqc::lcao::ESolveDensityBuilder< Tile, Policy >::orbital_energies ( ) const

inline

TcutC()

template<typename Tile , typename Policy >

double mpqc::lcao::ESolveDensityBuilder< Tile, Policy >::TcutC ( ) const

inline

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

• mpqc/chemistry/qc/lcao/scf/eigen_solve_density_builder.h
• mpqc/chemistry/qc/lcao/scf/eigen_solve_density_builder.ipp