Collaboration diagram for mpqc::lcao::cc::PNOSolver< T, DT >:

Documentation

template<typename T, typename DT>
class mpqc::lcao::cc::PNOSolver< T, DT >

PNOSolver updates the CC T amplitudes using standard Jacobi+DIIS in PNO space

Public Types
using Tile = typename T::value_type

using Policy = typename T::policy_type

using TVec = TA::DistArrayVector< Tile, Policy >

using Matrix = RowMatrix< typename Tile::numeric_type >

using Vector = EigenVector< typename Tile::numeric_type >

using WorldObject_ = madness::WorldObject< PNOSolver< T, DT > >

Public Types inherited from mpqc::cc::DIISSolver< T >
using Tile = typename T::value_type

using Policy = typename T::policy_type

using TVec = TA::DistArrayVector< Tile, Policy >

Public Member Functions
PNOSolver (const KeyVal &kv, LCAOFactory< Tile, Policy > &factory)
The KeyVal constructor. More...

virtual ~PNOSolver ()=default

double tpno () const

double tosv () const

const auto & pno (int i, int j) const

const auto & osv (int i) const

const auto & npnos (int i, int j) const

virtual double error (const std::vector< std::reference_wrapper< const T >> &r_pack) override
Overrides Solver<T,T>::error() More...

Public Member Functions inherited from mpqc::cc::DIISSolver< T >
DIISSolver (const KeyVal &kv)
The KeyVal constructor. More...

virtual ~DIISSolver ()=default

void update (std::vector< std::reference_wrapper< T >> &t_pack, const std::vector< std::reference_wrapper< const T >> &r_pack, double dE=0) override

bool is_converged (double target_precision, double error, double dE) const override

void reset ()
Resets the DIIS solver; used when switching to a new solver subspace. More...

Additional Inherited Members
Static Public Member Functions inherited from mpqc::cc::DIISSolver< T >
static double precision_margin_energy ()

Protected Member Functions inherited from mpqc::cc::DIISSolver< T >
TA::DIIS< TVec > & diis ()

Member Typedef Documentation

◆ Matrix

template<typename T , typename DT >

using mpqc::lcao::cc::PNOSolver< T, DT >::Matrix = RowMatrix<typename Tile::numeric_type>

◆ Policy

template<typename T , typename DT >

using mpqc::lcao::cc::PNOSolver< T, DT >::Policy = typename T::policy_type

◆ Tile

template<typename T , typename DT >

using mpqc::lcao::cc::PNOSolver< T, DT >::Tile = typename T::value_type

◆ TVec

template<typename T , typename DT >

using mpqc::lcao::cc::PNOSolver< T, DT >::TVec = TA::DistArrayVector<Tile, Policy>

◆ Vector

template<typename T , typename DT >

using mpqc::lcao::cc::PNOSolver< T, DT >::Vector = EigenVector<typename Tile::numeric_type>

◆ WorldObject_

template<typename T , typename DT >

using mpqc::lcao::cc::PNOSolver< T, DT >::WorldObject_ = madness::WorldObject<PNOSolver<T, DT> >

Constructor & Destructor Documentation

◆ PNOSolver()

template<typename T , typename DT >

mpqc::lcao::cc::PNOSolver< T, DT >::PNOSolver	(	const KeyVal &	kv,
		LCAOFactory< Tile, Policy > &	factory
	)

inline

The KeyVal constructor.

Parameters

kv	the KeyVal object; it will be queried for all keywords of mpqc::cc::DIISSolver , as well as the following additional keywords:

Keyword	Type	Default	Description
`tpno`	double	1e-7	The PNO construction threshold. This non-negative integer specifies the screening threshold for the eigenvalues of the pair density. Setting this to zero will cause the full (untruncated) set of PNOs to be used.
`tosv`	double	1e-9	The OSV construction threshold. This non-negative integer specifies the screening threshold for the eigenvalues of the pair density of the diagonal pairs. Setting this to zero will cause the full (untruncated) set of OSVs to be used.
`pno_canonical`	bool	false	Whether or not to canonicalize the PNOs and OSVs
`pno_guess`	string	scmp1	How to construct the (initial) PNOs; valid values are "scmp1" (semicanonical MP1 amplitudes; exact if using canonical orbitals) and "mp1" (exact MP1 amplitudes)
`update_pno`	bool	false	Whether or not to recompute the PNOs
`min_micro`	int	3	The minimum number of micro iterations to perform per macro iteration
`print_npnos`	bool	false	Whether or not to print out nPNOs/pair every time PNOs are updated
`micro_ratio`	double	3.0	How much more tightly to converge w/in a macro iteration

◆ ~PNOSolver()

template<typename T , typename DT >

virtual mpqc::lcao::cc::PNOSolver< T, DT >::~PNOSolver ( )

virtualdefault

Member Function Documentation

◆ error()

template<typename T , typename DT >

virtual double mpqc::lcao::cc::PNOSolver< T, DT >::error ( const std::vector< std::reference_wrapper< const T >> & r_pack )

inlineoverridevirtual

Overrides Solver<T,T>::error()

◆ npnos()

template<typename T , typename DT >

const auto& mpqc::lcao::cc::PNOSolver< T, DT >::npnos	(	int	i,
		int	j
	)		const

inline

◆ osv()

template<typename T , typename DT >

const auto& mpqc::lcao::cc::PNOSolver< T, DT >::osv ( int i ) const

inline

◆ pno()

template<typename T , typename DT >

const auto& mpqc::lcao::cc::PNOSolver< T, DT >::pno	(	int	i,
		int	j
	)		const

inline

◆ tosv()

template<typename T , typename DT >

double mpqc::lcao::cc::PNOSolver< T, DT >::tosv ( ) const

inline

Returns: OSV truncation threshold

◆ tpno()

template<typename T , typename DT >

double mpqc::lcao::cc::PNOSolver< T, DT >::tpno ( ) const

inline

Returns: PNO truncation threshold

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

mpqc/chemistry/qc/lcao/cc/solvers.h

Search Results

Documentation

template<typename T, typename DT> class mpqc::lcao::cc::PNOSolver< T, DT >

Public Types

Public Member Functions

Additional Inherited Members

Member Typedef Documentation

◆ Matrix

◆ Policy

◆ Tile

◆ TVec

◆ Vector

◆ WorldObject_

Constructor & Destructor Documentation

◆ PNOSolver()

◆ ~PNOSolver()

Member Function Documentation

◆ error()

◆ npnos()

◆ osv()

◆ pno()

◆ tosv()

◆ tpno()

template<typename T, typename DT>
class mpqc::lcao::cc::PNOSolver< T, DT >