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

Documentation

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

Computes new density matrix and orbitals from a Fock matrix by purification.

Currently restricted to closed-shell spin-restricted states

Public Types
using	base_type = DensityBuilder< Tile, Policy >
using	array_type = typename DensityBuilder< Tile, Policy >::array_type
using	arrayvec_type = typename base_type::arrayvec_type

Public Member Functions
	PurificationDensityBuilder (array_type const &S, int64_t occ, int64_t nclusters, double TcutC=0.0, std::shared_ptr< OrbitalLocalizer< Tile, Policy >> localizer=nullptr, bool localize_core=true, 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

Member Typedef Documentation

array_type

template<typename Tile , typename Policy >

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

arrayvec_type

template<typename Tile , typename Policy >

using mpqc::lcao::PurificationDensityBuilder< Tile, Policy >::arrayvec_type = typename base_type::arrayvec_type

base_type

template<typename Tile , typename Policy >

using mpqc::lcao::PurificationDensityBuilder< Tile, Policy >::base_type = DensityBuilder<Tile, Policy>

Constructor & Destructor Documentation

PurificationDensityBuilder()

template<typename Tile , typename Policy >

mpqc::lcao::PurificationDensityBuilder< Tile, Policy >::PurificationDensityBuilder	(	array_type const &	S,
		int64_t	occ,
		int64_t	nclusters,
		double	TcutC = 0.0,
		std::shared_ptr< OrbitalLocalizer< Tile, Policy >>	localizer = nullptr,
		bool	localize_core = true,
		int64_t	ncore = 0,
		bool	clustered_coeffs = false,
		const arrayvec_type &	r_xyz = {}
	)

Parameters

S	the AO overlap matrix
occ	the number of occupied orbitals
nclusters	the target number of clusters to form from the MOs
TcutC	threshold to use for truncating tiles of orbitals
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

operator()()

template<typename Tile , typename Policy >

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

override

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

• mpqc/chemistry/qc/lcao/scf/fwd.h
• mpqc/chemistry/qc/lcao/scf/purification_density_builder.h
• mpqc/chemistry/qc/lcao/scf/purification_density_builder.ipp