Collaboration diagram for mpqc::lcao::cc::PNOEEPred< Array >:

Documentation

template<typename Array>
class mpqc::lcao::cc::PNOEEPred< Array >

PNO preconditioner for EOM-EE-CCSD.

Public Types
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

Public Member Functions
	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

Protected Member Functions
void	transfer_pnos ()

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

Protected Attributes
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...

Member Typedef Documentation

◆ ArrayVec

template<typename Array >

using mpqc::lcao::cc::PNOEEPred< Array >::ArrayVec = TA::DistArrayVector<typename Array::value_type, typename Array::policy_type>

◆ Matrix

template<typename Array >

using mpqc::lcao::cc::PNOEEPred< Array >::Matrix = RowMatrix<typename Tile::numeric_type>

◆ Tile

template<typename Array >

using mpqc::lcao::cc::PNOEEPred< Array >::Tile = typename Array::value_type

◆ Vector

template<typename Array >

using mpqc::lcao::cc::PNOEEPred< Array >::Vector = EigenVector<typename Tile::numeric_type>

◆ WorldObject_

template<typename Array >

using mpqc::lcao::cc::PNOEEPred< Array >::WorldObject_ = madness::WorldObject<PNOEEPred<Array> >

Constructor & Destructor Documentation

◆ PNOEEPred() [1/2]

template<typename Array >

mpqc::lcao::cc::PNOEEPred< Array >::PNOEEPred ( madness::World & world )

inline

◆ PNOEEPred() [2/2]

template<typename Array >

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

inline

◆ ~PNOEEPred()

template<typename Array >

mpqc::lcao::cc::PNOEEPred< Array >::~PNOEEPred ( )

default

Member Function Documentation

◆ compute()

template<typename Array >

void mpqc::lcao::cc::PNOEEPred< Array >::compute	(	const typename Tile::numeric_type &	e,
		ArrayVec &	guess
	)		const

inline

◆ copy_pnoij()

template<typename Array >

void mpqc::lcao::cc::PNOEEPred< Array >::copy_pnoij	(	int	i,
		int	j,
		Matrix	pno_ij,
		int	npno_ij,
		Vector	f_pno_diag_ij
	)

inlineprotected

Copies the PNOs for pair i,j to pair j,i

Parameters

i	The first occupied index
j	The second occupied index
pno_ij	The Matrix of PNOs associated with pair i,j
npno_ij	The number of PNOs axxociated with pair i,j
f_pno_diag_ij	A Vector containing the diagonal elements of the Fock matrix transformed to the i,j PNO space

◆ init_reblock()

template<typename Array >

void mpqc::lcao::cc::PNOEEPred< Array >::init_reblock ( const Array & T2 )

inline

◆ norm()

template<typename Array >

virtual Tile::numeric_type mpqc::lcao::cc::PNOEEPred< Array >::norm ( const ArrayVec & t1t2 ) const

inlineoverridevirtual

override the default norm function

◆ operator()()

template<typename Array >

virtual void mpqc::lcao::cc::PNOEEPred< Array >::operator()	(	const EigenVector< typename Tile::numeric_type > &	e,
		std::vector< ArrayVec > &	guess
	)		const

inlineoverridevirtual

◆ tosv()

template<typename Array >

double mpqc::lcao::cc::PNOEEPred< Array >::tosv ( ) const

inline

return osv truncation threshold

◆ tpno()

template<typename Array >

double mpqc::lcao::cc::PNOEEPred< Array >::tpno ( ) const

inline

return pno truncation threshold

◆ transfer_pnos()

template<typename Array >

void mpqc::lcao::cc::PNOEEPred< Array >::transfer_pnos ( )

inlineprotected

Transfers the PNOs from the node that owns pair i,j to the node that owns pair j,i

Member Data Documentation

◆ eps_o_

template<typename Array >

Vector mpqc::lcao::cc::PNOEEPred< Array >::eps_o_

protected

◆ F_osv_diag_

template<typename Array >

std::vector<Vector> mpqc::lcao::cc::PNOEEPred< Array >::F_osv_diag_

protected

diagonal of F_ab in osv basis for excited states

◆ F_pno_diag_

template<typename Array >

std::vector<Vector> mpqc::lcao::cc::PNOEEPred< Array >::F_pno_diag_

protected

diagonal of F_ab in pno basis for excited states

◆ ij_pmap_

template<typename Array >

std::shared_ptr<TiledArray::Pmap> mpqc::lcao::cc::PNOEEPred< Array >::ij_pmap_

protected

maps ij index of PNO to the rank

◆ n_roots_

template<typename Array >

std::size_t mpqc::lcao::cc::PNOEEPred< Array >::n_roots_

protected

◆ nosvs_

template<typename Array >

std::vector<int> mpqc::lcao::cc::PNOEEPred< Array >::nosvs_

protected

of osvs for each orbital

◆ npnos_

template<typename Array >

std::vector<int> mpqc::lcao::cc::PNOEEPred< Array >::npnos_

protected

of pnos for each pair

◆ old_nosvs_

template<typename Array >

std::vector<int> mpqc::lcao::cc::PNOEEPred< Array >::old_nosvs_

protected

◆ old_npnos_

template<typename Array >

std::vector<int> mpqc::lcao::cc::PNOEEPred< Array >::old_npnos_

protected

◆ osvs_

template<typename Array >

std::vector<Matrix> mpqc::lcao::cc::PNOEEPred< Array >::osvs_

protected

osvs for excited states

◆ pno_canonical_

template<typename Array >

bool mpqc::lcao::cc::PNOEEPred< Array >::pno_canonical_

protected

◆ pno_eigvals_

template<typename Array >

std::vector<Vector> mpqc::lcao::cc::PNOEEPred< Array >::pno_eigvals_

protected

◆ pnos_

template<typename Array >

std::vector<Matrix> mpqc::lcao::cc::PNOEEPred< Array >::pnos_

protected

pnos for excited states

◆ reblock_a_

template<typename Array >

Array mpqc::lcao::cc::PNOEEPred< Array >::reblock_a_

protected

◆ reblock_i_

template<typename Array >

Array mpqc::lcao::cc::PNOEEPred< Array >::reblock_i_

protected

◆ tosv_

template<typename Array >

double mpqc::lcao::cc::PNOEEPred< Array >::tosv_

protected

◆ tpno_

template<typename Array >

double mpqc::lcao::cc::PNOEEPred< Array >::tpno_

protected

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

mpqc/chemistry/qc/lcao/cc/eom/eom_preconditioner.h

Documentation

template<typename Array> class mpqc::lcao::cc::PNOEEPred< Array >

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Member Typedef Documentation

◆ ArrayVec

◆ Matrix

◆ Tile

◆ Vector

◆ WorldObject_

Constructor & Destructor Documentation

◆ PNOEEPred() [1/2]

◆ PNOEEPred() [2/2]

◆ ~PNOEEPred()

Member Function Documentation

◆ compute()

◆ copy_pnoij()

◆ init_reblock()

◆ norm()

◆ operator()()

◆ tosv()

◆ tpno()

◆ transfer_pnos()

Member Data Documentation

◆ eps_o_

◆ F_osv_diag_

◆ F_pno_diag_

◆ ij_pmap_

◆ n_roots_

◆ nosvs_

of osvs for each orbital

◆ npnos_

of pnos for each pair

◆ old_nosvs_

◆ old_npnos_

◆ osvs_

◆ pno_canonical_

◆ pno_eigvals_

◆ pnos_

◆ reblock_a_

◆ reblock_i_

◆ tosv_

◆ tpno_

template<typename Array>
class mpqc::lcao::cc::PNOEEPred< Array >