Collaboration diagram for mpqc::math::SingleStateDavidsonDiag< D >:

Public Member Functions
SingleStateDavidsonDiag (unsigned int n_roots, double shift, bool symmetric=true, unsigned int n_guess=2, unsigned int max_n_guess=4, double vector_threshold=1.0e-5)

value_type & eigen_vector () override

template<typename Operator >
EigenVector< element_type > solve (value_type &guess, Operator &op, const DavidsonDiagPred< D > *const pred, double convergence, std::size_t max_iter)

Public Member Functions inherited from mpqc::math::DavidsonDiag< D >
DavidsonDiag (unsigned int n_roots, bool symmetric=true, unsigned int n_guess=2, unsigned int max_n_guess=4, double vector_threshold=1.0e-5)

virtual ~DavidsonDiag ()

template<typename Operator >
EigenVector< element_type > solve (value_type &guess, Operator &&op, const DavidsonDiagPred< D > *const pred, double convergence, std::size_t max_iter)

std::tuple< EigenVector< element_type >, EigenVector< element_type > > extrapolate (value_type &HB, value_type &B, const DavidsonDiagPred< D > *const pred)

void reset ()
clean the cached values More...

Additional Inherited Members
Public Types inherited from mpqc::math::DavidsonDiag< D >
using element_type = typename TA::detail::numeric_type< D >::type

using result_type = EigenVector< element_type >

using value_type = std::vector< D >

Protected Attributes inherited from mpqc::math::DavidsonDiag< D >
unsigned int n_roots_

bool symmetric_

unsigned int n_guess_

unsigned int max_n_guess_

double vector_threshold_

std::deque< value_type > eigen_vector_

value_type HB_

value_type B_

RowMatrix< element_type > subspace_

Constructor & Destructor Documentation

◆ SingleStateDavidsonDiag()

template<typename D >

mpqc::math::SingleStateDavidsonDiag< D >::SingleStateDavidsonDiag	(	unsigned int	n_roots,
		double	shift,
		bool	symmetric = `true`,
		unsigned int	n_guess = `2`,
		unsigned int	max_n_guess = `4`,
		double	vector_threshold = `1.0e-5`
	)

inline

template<typename D >

value_type& mpqc::math::SingleStateDavidsonDiag< D >::eigen_vector ( )

inlineoverridevirtual

template<typename D >

template<typename Operator >

EigenVector<element_type> mpqc::math::SingleStateDavidsonDiag< D >::solve	(	value_type &	guess,
		Operator &	op,
		const DavidsonDiagPred< D > *const	pred,
		double	convergence,
		std::size_t	max_iter
	)

inline

This is not a virtual function, it doesn't override DavidsonDiag::solve()

Template Parameters

Operator operator that computes the product of H*B

Parameters

guess	initial guess vector
op	op(B) should compute HB
pred	preconditioner, which inherit from DavidsonDiagPred
convergence	convergence threshold
max_iter	max number of iteration allowd

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