iterative-solver 0.0
 
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NonLinearEquationsDIISOptions.h
1#ifndef LINEARALGEBRA_SRC_MOLPRO_LINALG_ITSOLV_NONLINEAREQUATIONSOPTIONSDIIS_H
2#define LINEARALGEBRA_SRC_MOLPRO_LINALG_ITSOLV_NONLINEAREQUATIONSOPTIONSDIIS_H
3#include <molpro/linalg/itsolv/Options.h>
4#include <string>
5namespace molpro::linalg::itsolv {
9struct NonLinearEquationsDIISOptions : public NonLinearEquationsOptions {
10 NonLinearEquationsDIISOptions() = default;
11 NonLinearEquationsDIISOptions(const options_map& opt);
13 std::optional<int> max_size_qspace;
14 std::optional<double> norm_thresh;
15 std::optional<double> svd_thresh;
16};
17
18} // namespace molpro::linalg::itsolv
19
20#endif // LINEARALGEBRA_SRC_MOLPRO_LINALG_ITSOLV_NONLINEAREQUATIONSOPTIONSDIIS_H
molpro::linalg::itsolv
4-parameter interpolation of a 1-dimensional function given two points for which function values and ...
Definition helper.h:14
molpro::linalg::itsolv::create_LinearEigensystem
std::unique_ptr< LinearEigensystem< R, Q, P > > create_LinearEigensystem(const LinearEigensystemOptions &options, const std::shared_ptr< ArrayHandlers< R, Q, P > > &handlers=std::make_shared< molpro::linalg::itsolv::ArrayHandlers< R, Q, P > >())
Definition SolverFactory.h:111
molpro::linalg::itsolv::options_map
std::map< std::string, std::string > options_map
Definition options_map.h:8
molpro::linalg::itsolv::NonLinearEquationsDIISOptions
Allows setting and getting of options for NonLinearEquationsDIIS instance via IterativeSolver base cl...
Definition NonLinearEquationsDIISOptions.h:9
molpro::linalg::itsolv::NonLinearEquationsDIISOptions::max_size_qspace
std::optional< int > max_size_qspace
Maximum number of previous iterations kept in the subspace. Default: 20.
Definition NonLinearEquationsDIISOptions.h:13
molpro::linalg::itsolv::NonLinearEquationsDIISOptions::svd_thresh
std::optional< double > svd_thresh
Definition NonLinearEquationsDIISOptions.h:15
molpro::linalg::itsolv::NonLinearEquationsDIISOptions::norm_thresh
std::optional< double > norm_thresh
Definition NonLinearEquationsDIISOptions.h:14