mpqc::lcao::pbc Namespace Reference

import the gaussian::utility namespace into the pbc::gaussian namespace More...

Namespaces
	detail
	gaussian

Classes
class	AOFactory
	implementation base for AOFactory More...
class	CadfKBuilder
class	CadfKzRHF
	CadfKzRHF uses four-center-J for coulomb and CADF-K for exchange. More...
class	DfJBuilder
	Computes Coulomb matrix using multipole-conserved DF-J approach. More...
class	DfJCadfKzRHF
	DfJCadfKzRHF uses DF-J for coulomb and CADF-K for exchange. More...
class	DfJzRHF
	DfJzRHF class uses multipole-conserving density fitting for Coulomb and 4-center-K for exchange. More...
class	DirectFockBuilder
class	FockBuilder
class	FockBuilderImpl
	pbc::MaJFockBuilder is an implementation of pbc::FockBuilder with multipole-accelerated 4-center Coulomb and 4-center exchange. For Coulomb, multipole approximation is used in Crystal Far Field. The builders for near-field Coulomb and exchange are customizable. More...
class	GammaLCAOFactory
	LCAO Integral Factory specialized for gamma-point PBC. More...
class	MaDfJCadfKzRHF
	MaDfJCadfKzRHF uses MA-DF-J for coulomb and CADF-K for exchange. More...
class	MaDfJzRHF
	MaDfJzRHF uses MA-DF-J for coulomb and four-center-K for exchange. More...
class	MaJCadfKzRHF
	MAJCADFK uses four-center-J (CNF) and MA (CFF) for Coulomb and CADF-K for exchange. More...
class	MaJzRHF
	MaJzRHF uses MA for Coulomb CFF and four-center-JK for Coulomb and exchange CNF. More...
class	NonLinearConjGradient
	Implements non-linear conjugate gradient for a given gradient expression. More...
class	PMzLocalizer
	Performs Pipek-Mezey localization. More...
class	ReferenceFockBuilder
class	SD
	Abstract single-determinant wavefunction under open and periodic boundary conditions. More...
class	ThreeCenterContractionBuilder
class	TwoCenterBuilder
class	zRHF
	zRHF class uses reference Fock builder. More...

Typedefs
template<typename Tile , typename Policy >
using	MaJFockBuilder = FockBuilderImpl< Tile, Policy >
template<typename Tile , typename Policy >
using	MaDfJFockBuilder = FockBuilderImpl< Tile, Policy, DfJBuilder< Tile, Policy, pbc::gaussian::AOFactory< Tile, Policy > >, DirectFockBuilder< Tile, Policy > >
template<typename Tile , typename Policy >
using	MaDfJCadfKFockBuilder = FockBuilderImpl< Tile, Policy, DfJBuilder< Tile, Policy, pbc::gaussian::AOFactory< Tile, Policy > >, CadfKBuilder< Tile, Policy, pbc::gaussian::AOFactory< Tile, Policy > >>
template<typename Tile , typename Policy >
using	DfJFockBuilder = FockBuilderImpl< Tile, Policy, DfJBuilder< Tile, Policy, pbc::gaussian::AOFactory< Tile, Policy > >, DirectFockBuilder< Tile, Policy >, void >
template<typename Tile , typename Policy >
using	DfJCadfKFockBuilder = FockBuilderImpl< Tile, Policy, DfJBuilder< Tile, Policy, pbc::gaussian::AOFactory< Tile, Policy > >, CadfKBuilder< Tile, Policy, pbc::gaussian::AOFactory< Tile, Policy > >, void >
template<typename Tile , typename Policy >
using	CadfKFockBuilder = FockBuilderImpl< Tile, Policy, DirectFockBuilder< Tile, Policy >, CadfKBuilder< Tile, Policy, pbc::gaussian::AOFactory< Tile, Policy > >, void >
using	TileD = TA::TensorD
using	MatrixzVec = std::vector< MatrixZ >
using	MatrixdVec = std::vector< RowMatrixXd >
using	VectorzVec = std::vector< VectorZ >
using	VectordVec = std::vector< VectorD >

Functions
template<typename AOFactory_ >
std::shared_ptr< AOFactory_ >	ao_factory_from_keyval (const KeyVal &kv)
template std::shared_ptr< AOFactory<> >	ao_factory_from_keyval< AOFactory<> > (const KeyVal &kv)
template<typename LCAOFactory_ >
std::shared_ptr< LCAOFactory_ >	gamma_lcao_factory_from_keyval (const KeyVal &kv)
template std::shared_ptr< GammaLCAOFactory<> >	gamma_lcao_factory_from_keyval< GammaLCAOFactory<> > (const KeyVal &kv)
auto	basis_registry (const SD &sd)
template<typename... Args>
auto	initial_guess (const KeyVal &kv, pbc::gaussian::AOFactory< Args... > &ao_factory)
void	chop_phase (MatrixZ &mat, double tolerance=std::numeric_limits< double >::epsilon())
template<typename TileZ , typename Tile , typename Policy >
TA::DistArray< TileZ, Policy >	transform_real2recip (const TA::DistArray< Tile, Policy > &matrix, Vector3d vec_k, const UnitCell &unitcell, const Supercell &supercell)
template<typename Tile , typename Policy , typename MatrixZ >
std::vector< std::pair< MatrixZ, MatrixZ > >	pseudoinverse_projection (std::vector< MatrixZ > const &C, std::pair< long, long > orbs, Vector3i K, const std::shared_ptr< pbc::gaussian::AOFactory< Tile, Policy >> &ao_factory)

Typedef Documentation

CadfKFockBuilder

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::CadfKFockBuilder = typedef FockBuilderImpl< Tile, Policy, DirectFockBuilder<Tile, Policy>, CadfKBuilder<Tile, Policy, pbc::gaussian::AOFactory<Tile, Policy> >, void>

DfJCadfKFockBuilder

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::DfJCadfKFockBuilder = typedef FockBuilderImpl< Tile, Policy, DfJBuilder<Tile, Policy, pbc::gaussian::AOFactory<Tile, Policy> >, CadfKBuilder<Tile, Policy, pbc::gaussian::AOFactory<Tile, Policy> >, void>

DfJFockBuilder

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::DfJFockBuilder = typedef FockBuilderImpl< Tile, Policy, DfJBuilder<Tile, Policy, pbc::gaussian::AOFactory<Tile, Policy> >, DirectFockBuilder<Tile, Policy>, void>

MaDfJCadfKFockBuilder

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::MaDfJCadfKFockBuilder = typedef FockBuilderImpl< Tile, Policy, DfJBuilder<Tile, Policy, pbc::gaussian::AOFactory<Tile, Policy> >, CadfKBuilder<Tile, Policy, pbc::gaussian::AOFactory<Tile, Policy> >>

MaDfJFockBuilder

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::MaDfJFockBuilder = typedef FockBuilderImpl< Tile, Policy, DfJBuilder<Tile, Policy, pbc::gaussian::AOFactory<Tile, Policy> >, DirectFockBuilder<Tile, Policy> >

MaJFockBuilder

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::MaJFockBuilder = typedef FockBuilderImpl<Tile, Policy>

MatrixdVec

using mpqc::lcao::pbc::MatrixdVec = typedef std::vector<RowMatrixXd>

MatrixzVec

using mpqc::lcao::pbc::MatrixzVec = typedef std::vector<MatrixZ>

TileD

using mpqc::lcao::pbc::TileD = typedef TA::TensorD

VectordVec

using mpqc::lcao::pbc::VectordVec = typedef std::vector<VectorD>

VectorzVec

using mpqc::lcao::pbc::VectorzVec = typedef std::vector<VectorZ>

Function Documentation

ao_factory_from_keyval()

template<typename AOFactory_ >

std::shared_ptr< AOFactory_ > mpqc::lcao::pbc::ao_factory_from_keyval

(

const KeyVal &

kv

)

utility obtains a PBC AOFactory from the WavefunctionWorld associated with KeyVal object's "wfn_world" keyword

ao_factory_from_keyval< AOFactory<> >()

template std::shared_ptr< AOFactory<> > mpqc::lcao::pbc::ao_factory_from_keyval< AOFactory<> >

(

const KeyVal &

kv

)

basis_registry()

auto mpqc::lcao::pbc::basis_registry ( const SD &  sd )

inline

chop_phase()

void mpqc::lcao::pbc::chop_phase	(	MatrixZ &	mat,
		double	tolerance = std::numeric_limits<double>::epsilon()
	)

gamma_lcao_factory_from_keyval()

template<typename LCAOFactory_ >

std::shared_ptr< LCAOFactory_ > mpqc::lcao::pbc::gamma_lcao_factory_from_keyval

(

const KeyVal &

kv

)

utility obtains the PeriodicLCAO factory from the WavefunctionWorld associated with KeyVal object's "wfn_world" keyword

gamma_lcao_factory_from_keyval< GammaLCAOFactory<> >()

template std::shared_ptr< GammaLCAOFactory<> > mpqc::lcao::pbc::gamma_lcao_factory_from_keyval< GammaLCAOFactory<> >

(

const KeyVal &

kv

)

initial_guess()

template<typename... Args>

auto mpqc::lcao::pbc::initial_guess	(	const KeyVal &	kv,
		pbc::gaussian::AOFactory< Args... > &	ao_factory
	)

pseudoinverse_projection()

template<typename Tile , typename Policy , typename MatrixZ >

std::vector<std::pair<MatrixZ, MatrixZ> > mpqc::lcao::pbc::pseudoinverse_projection	(	std::vector< MatrixZ > const &	C,
		std::pair< long, long >	orbs,
		Vector3i	K,
		const std::shared_ptr< pbc::gaussian::AOFactory< Tile, Policy >> &	ao_factory
	)

Template Parameters

Tile	the TA tile type
Policy	the TA policy type
MatrixZ	a complex Eigen::Matrix type

Parameters

[in]	C	the orbitals in Bloch-AO basis for each k point
[in]	orbs	the orbital window for selecting orbitals to be projected
[in]	K	the k point grid size
[in]	ao_factory	the pbc::AOFactory object for interpreting C

Returns

vector of {C projected on the minbs, overlap of minbs AO with with C} for each k point

transform_real2recip()

template<typename TileZ , typename Tile , typename Policy >

TA::DistArray<TileZ, Policy> mpqc::lcao::pbc::transform_real2recip	(	const TA::DistArray< Tile, Policy > &	matrix,
		Vector3d	vec_k,
		const UnitCell &	unitcell,
		const Supercell &	supercell
	)

Transform operator matrix from AO basis to Bloch-AO basis

Template Parameters

Tile	the TA tile type
Tile	the TA tile type
Policy	the TA policy type

Parameters

[in]	matrix	an operator matrix expressed in terms of AOs in a supercell
[in]	vec_k	the target k vector for the Bloch AOs
[in]	unitcell	the (direct) unit cell
[in]	supercell	the supercell used to express Bloch AOs

Returns

matrix in the Bloch-AO basis