molpro::linalg::itsolv::LinearEquationsDavidsonOptions Struct Reference

Allows setting and getting of options for LinearEquationsDavidson instance via IterativeSolver base class. More...

#include <LinearEquationsDavidsonOptions.h>

Inheritance diagram for molpro::linalg::itsolv::LinearEquationsDavidsonOptions:

Collaboration diagram for molpro::linalg::itsolv::LinearEquationsDavidsonOptions:

Detailed Description

Allows setting and getting of options for LinearEquationsDavidson instance via IterativeSolver base class.

Public Member Functions
	LinearEquationsDavidsonOptions ()=default
	LinearEquationsDavidsonOptions (const options_map &opt)
Public Member Functions inherited from molpro::linalg::itsolv::LinearEquationsOptions
	LinearEquationsOptions ()=default
	LinearEquationsOptions (const options_map &opt)
Public Member Functions inherited from molpro::linalg::itsolv::Options
virtual	~Options ()=default
	Options ()=default
	Options (const options_map &opt)
	Initialises options from key/value strings. Unrecognised options are ignored. More...
void	copy (const Options &source)
	copies options from source object More...
Public Member Functions inherited from molpro::linalg::itsolv::DavidsonOptions
	DavidsonOptions ()=default
	DavidsonOptions (const options_map &opt)

Public Attributes
std::optional< double >	augmented_hessian
Public Attributes inherited from molpro::linalg::itsolv::Options
std::optional< double >	convergence_threshold
	convergence threshold More...
std::optional< int >	n_roots
	number of roots to solve for More...
std::optional< Verbosity >	verbosity
	verbosity level during IterativeSolver::solve() More...
std::optional< int >	max_iter
	maximum number of iterations during IterativeSolver::solve() More...
std::optional< int >	max_p
	maximum size of P space More...
std::optional< double >	p_threshold
	threshold for selecting P space More...
Public Attributes inherited from molpro::linalg::itsolv::DavidsonOptions
std::optional< std::size_t >	reset_D
std::optional< std::size_t >	reset_D_max_Q_size
std::optional< std::size_t >	max_size_qspace
std::optional< std::size_t >	min_size_qspace
std::optional< double >	contrib_thresh
std::optional< double >	norm_thresh
std::optional< double >	svd_thresh
std::optional< bool >	hermiticity

Constructor & Destructor Documentation

LinearEquationsDavidsonOptions() [1/2]

molpro::linalg::itsolv::LinearEquationsDavidsonOptions::LinearEquationsDavidsonOptions ( )

default

LinearEquationsDavidsonOptions() [2/2]

molpro::linalg::itsolv::LinearEquationsDavidsonOptions::LinearEquationsDavidsonOptions

(

const options_map &

opt

)

Member Data Documentation

augmented_hessian

std::optional<double> molpro::linalg::itsolv::LinearEquationsDavidsonOptions::augmented_hessian