mpqc::lcao::cc::PNOSolver< T, DT > Class Template Reference

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

Warning

This class assumes that the 1- and 2-body amplitudes/residuals given to Solver::update() are laid out as "a,i" and "a,b,i,j", respectively

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

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

• mpqc/chemistry/qc/lcao/cc/solvers.h