mpqc::lcao::ci::sCI< Tile, Policy > Class Template Reference

Documentation

template<typename Tile, typename Policy>
class mpqc::lcao::ci::sCI< Tile, Policy >

Implements a variety of sparse CI methods

Public Types
using	TArray = TA::DistArray< Tile, Policy >
using	numeric_type = typename Tile::numeric_type

Public Member Functions
	sCI (const KeyVal &kv)
	~sCI ()=default
const std::vector< numeric_type >	eigen_value () const
template<typename String >
std::vector< typename sCI< Tile, Policy >::numeric_type >	compute_sci (double convergence_threshold, std::size_t n_roots, std::size_t n_guess)

Member Typedef Documentation

numeric_type

template<typename Tile , typename Policy >

using mpqc::lcao::ci::sCI< Tile, Policy >::numeric_type = typename Tile::numeric_type

TArray

template<typename Tile , typename Policy >

using mpqc::lcao::ci::sCI< Tile, Policy >::TArray = TA::DistArray<Tile, Policy>

Constructor & Destructor Documentation

sCI()

template<typename Tile , typename Policy >

mpqc::lcao::ci::sCI< Tile, Policy >::sCI ( const KeyVal &  kv )

explicit

KeyVal constructor

Parameters

kv

Keyword Type Default Description ref Wavefunction none reference Wavefunction, RHF for example eps1 real 1e-3 heat-bath determinant generation threshold greedy bool true if true, once added, will never remove the determinant from the subspace max_iter int 30 max number of iteration in davidson diagonalization

~sCI()

template<typename Tile , typename Policy >

mpqc::lcao::ci::sCI< Tile, Policy >::~sCI ( )

default

Member Function Documentation

compute_sci()

template<typename Tile , typename Policy >

template<typename String >

std::vector<typename sCI<Tile, Policy>::numeric_type> mpqc::lcao::ci::sCI< Tile, Policy >::compute_sci	(	double	convergence_threshold,
		std::size_t	n_roots,
		std::size_t	n_guess
	)

make preconditioner

make davidson object

sdset_not_stationary

eigen_value()

template<typename Tile , typename Policy >

const std::vector<numeric_type> mpqc::lcao::ci::sCI< Tile, Policy >::eigen_value ( ) const

inline

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

• mpqc/chemistry/qc/lcao/ci/fwd.h
• mpqc/chemistry/qc/lcao/ci/sci.h
• mpqc/chemistry/qc/lcao/ci/sci.ipp