molpro::linalg::itsolv::NonLinearEquationsDIISOptions Struct Reference

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

#include <NonLinearEquationsDIISOptions.h>

Inheritance diagram for molpro::linalg::itsolv::NonLinearEquationsDIISOptions:

Collaboration diagram for molpro::linalg::itsolv::NonLinearEquationsDIISOptions:

Detailed Description

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

Public Member Functions
	NonLinearEquationsDIISOptions ()=default
	NonLinearEquationsDIISOptions (const options_map &opt)
Public Member Functions inherited from molpro::linalg::itsolv::NonLinearEquationsOptions
	NonLinearEquationsOptions ()=default
	NonLinearEquationsOptions (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 Attributes
std::optional< int >	max_size_qspace
std::optional< double >	norm_thresh
std::optional< double >	svd_thresh
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< double >	max_p
	maximum size of P space More...
std::optional< double >	p_threshold
	threshold for selecting P space More...

Constructor & Destructor Documentation

NonLinearEquationsDIISOptions() [1/2]

molpro::linalg::itsolv::NonLinearEquationsDIISOptions::NonLinearEquationsDIISOptions ( )

default

NonLinearEquationsDIISOptions() [2/2]

molpro::linalg::itsolv::NonLinearEquationsDIISOptions::NonLinearEquationsDIISOptions

(

const options_map &

opt

)

Member Data Documentation

max_size_qspace

std::optional<int> molpro::linalg::itsolv::NonLinearEquationsDIISOptions::max_size_qspace

norm_thresh

std::optional<double> molpro::linalg::itsolv::NonLinearEquationsDIISOptions::norm_thresh

svd_thresh

std::optional<double> molpro::linalg::itsolv::NonLinearEquationsDIISOptions::svd_thresh