molpro::linalg::itsolv::DavidsonOptions Struct Reference

#include <DavidsonOptions.h>

Inheritance diagram for molpro::linalg::itsolv::DavidsonOptions:

Public Member Functions
	DavidsonOptions ()=default
	DavidsonOptions (const options_map &opt)

Public Attributes
std::optional< std::size_t >	reset_D
	Every reset_D iterations, discard the D space and move the current solutions into the Q space. Default: never.
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
	Minimum number of vectors kept in the Q space when it is truncated. Default: 0.
std::optional< double >	contrib_thresh
std::optional< double >	norm_thresh
std::optional< double >	svd_thresh
std::optional< bool >	hermiticity

Constructor & Destructor Documentation

DavidsonOptions() [1/2]

molpro::linalg::itsolv::DavidsonOptions::DavidsonOptions ( )

default

DavidsonOptions() [2/2]

molpro::linalg::itsolv::DavidsonOptions::DavidsonOptions

(

const options_map &

opt

)

Member Data Documentation

contrib_thresh

std::optional<double> molpro::linalg::itsolv::DavidsonOptions::contrib_thresh

hermiticity

std::optional<bool> molpro::linalg::itsolv::DavidsonOptions::hermiticity

max_size_qspace

std::optional<std::size_t> molpro::linalg::itsolv::DavidsonOptions::max_size_qspace

Maximum number of vectors kept in the Q space; older vectors are folded into the D space. Default: unlimited. A limit bounds memory and disk use, but slows convergence of hard problems, and without reset_D small limits can prevent convergence altogether, so set reset_D (e.g. 10) together with it. For linear equations with an indefinite matrix, a limited Q space can make the projected problem nearly singular, so that the solution diverges (#628).

min_size_qspace

std::optional<std::size_t> molpro::linalg::itsolv::DavidsonOptions::min_size_qspace

Minimum number of vectors kept in the Q space when it is truncated. Default: 0.

norm_thresh

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

reset_D

std::optional<std::size_t> molpro::linalg::itsolv::DavidsonOptions::reset_D

Every reset_D iterations, discard the D space and move the current solutions into the Q space. Default: never.

reset_D_max_Q_size

std::optional<std::size_t> molpro::linalg::itsolv::DavidsonOptions::reset_D_max_Q_size

Maximum size of the Q space immediately after a D-space reset. Default: unlimited, but never more than max_size_qspace.

svd_thresh

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