Documentation

state average PNO preconditioner for EOM-CCSD, the only difference is the constructor

Public Member Functions
	StateAveragePNOEEPred ()=default

	StateAveragePNOEEPred (const std::vector< Array > &T2, std::size_t n_roots, const Vector &eps_o, const Matrix &F_uocc, double tpno, double tosv, bool pno_canonical)

Public Member Functions inherited from mpqc::lcao::cc::PNOEEPred< Array >
	PNOEEPred (madness::World &world)

	PNOEEPred (const Array &T2, std::size_t n_roots, const Vector &eps_o, const Matrix &F_uocc, double tpno, double tosv, bool pno_canonical)

	~PNOEEPred ()=default

virtual void	operator() (const EigenVector< typename Tile::numeric_type > &e, std::vector< ArrayVec > &guess) const override

virtual Tile::numeric_type	norm (const ArrayVec &t1t2) const override
	override the default norm function More...

double	tpno () const
	return pno truncation threshold More...

double	tosv () const
	return osv truncation threshold More...

void	compute (const typename Tile::numeric_type &e, ArrayVec &guess) const

void	init_reblock (const Array &T2)

Public Member Functions inherited from mpqc::math::DavidsonDiagPred< D >
virtual void	operator() (const EigenVector< numeric_type > &e, std::vector< D > &guess) const =0

virtual numeric_type	norm (const D &d) const

virtual	~DavidsonDiagPred ()=default

Additional Inherited Members
Public Types inherited from mpqc::lcao::cc::PNOEEPred< Array >
using	Tile = typename Array::value_type

using	Matrix = RowMatrix< typename Tile::numeric_type >

using	Vector = EigenVector< typename Tile::numeric_type >

using	ArrayVec = TA::DistArrayVector< typename Array::value_type, typename Array::policy_type >

using	WorldObject_ = madness::WorldObject< PNOEEPred< Array > >

Public Types inherited from mpqc::math::DavidsonDiagPred< D >
using	numeric_type = typename TA::detail::numeric_type< D >::type

Protected Member Functions inherited from mpqc::lcao::cc::PNOEEPred< Array >
void	transfer_pnos ()

void	copy_pnoij (int i, int j, Matrix pno_ij, int npno_ij, Vector f_pno_diag_ij)

Protected Attributes inherited from mpqc::lcao::cc::PNOEEPred< Array >
double	tpno_

double	tosv_

bool	pno_canonical_

std::size_t	n_roots_

Vector	eps_o_

Array	reblock_i_

Array	reblock_a_

std::vector< Matrix >	pnos_
	pnos for excited states More...

std::vector< int >	npnos_

std::vector< int >	old_npnos_

std::vector< Vector >	F_pno_diag_
	diagonal of F_ab in pno basis for excited states More...

std::vector< Vector >	pno_eigvals_

std::vector< Matrix >	osvs_
	osvs for excited states More...

std::vector< int >	nosvs_

std::vector< int >	old_nosvs_

std::vector< Vector >	F_osv_diag_
	diagonal of F_ab in osv basis for excited states More...

std::shared_ptr< TiledArray::Pmap >	ij_pmap_
	maps ij index of PNO to the rank More...

Constructor & Destructor Documentation

template<typename Array >

mpqc::lcao::cc::StateAveragePNOEEPred< Array >::StateAveragePNOEEPred ( )

default

template<typename Array >

mpqc::lcao::cc::StateAveragePNOEEPred< Array >::StateAveragePNOEEPred	(	const std::vector< Array > &	T2,
		std::size_t	n_roots,
		const Vector &	eps_o,
		const Matrix &	F_uocc,
		double	tpno,
		double	tosv,
		bool	pno_canonical
	)

inline

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