molpro::linalg::itsolv::LinearEigensystemDavidsonOptions Struct Reference

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

#include <LinearEigensystemDavidsonOptions.h>

Inheritance diagram for molpro::linalg::itsolv::LinearEigensystemDavidsonOptions:

Collaboration diagram for molpro::linalg::itsolv::LinearEigensystemDavidsonOptions:

Detailed Description

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

Example

  #include <molpro/linalg/itsolv/CastOptions.h>
  #include <molpro/linalg/itsolv/LinearEigensystemDavidsonOptions.h>
  #include "create_solver.h"
  using molpro::linalg::itsolv;
 
  // create_solver is implemented by the user with definition in .cpp to avoid recompilation
  std::shared_ptr<IterativeSolver<R,Q,P>> solver = create_solver(SolverType::LinearEigensystemDavidson);
 
  // Setting implementation dependent options for the solver through its base class
  auto options = std::make_shared<LinearEigensystemDavidsonOptions>();
  options->max_size_q = 10;
  options->hermiticity = true;
  options->svd_thresh = 1.0e-12;
  solver->set_options(options);
 
  // Retrieving options
  std::shared_ptr<Options> options_itsolv =  solver->get_options();
  std::cout << "convergence threshold= " << options_itsolv->coonvergence_threshold.get();
  // To access options specific to LinearEigensystemDavidson we need to down-cast
  std::shared_ptr<LinearEigensystemDavidsonOptions> options_lin_eig =
CastOptions::LinearEigensystemDavidson(solver->get_options()); std::cout << "svd threshold= " <<
options_p->svd_threshold.get() << std::endl;

Public Member Functions
	LinearEigensystemDavidsonOptions ()=default
	LinearEigensystemDavidsonOptions (const options_map &opt)
Public Member Functions inherited from molpro::linalg::itsolv::LinearEigensystemOptions
	LinearEigensystemOptions ()=default
	LinearEigensystemOptions (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.
void	copy (const Options &source)
	copies options from source object
Public Member Functions inherited from molpro::linalg::itsolv::DavidsonOptions
	DavidsonOptions ()=default
	DavidsonOptions (const options_map &opt)

Additional Inherited Members
Public Attributes inherited from molpro::linalg::itsolv::Options
std::optional< double >	convergence_threshold
	convergence threshold
std::optional< int >	n_roots
	number of roots to solve for
std::optional< Verbosity >	verbosity
	verbosity level during IterativeSolver::solve()
std::optional< int >	max_iter
	maximum number of iterations during IterativeSolver::solve()
std::optional< int >	max_p
	maximum size of P space
std::optional< double >	p_threshold
	threshold for selecting P space
Public Attributes inherited from molpro::linalg::itsolv::DavidsonOptions
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

LinearEigensystemDavidsonOptions() [1/2]

molpro::linalg::itsolv::LinearEigensystemDavidsonOptions::LinearEigensystemDavidsonOptions ( )

default

LinearEigensystemDavidsonOptions() [2/2]

molpro::linalg::itsolv::LinearEigensystemDavidsonOptions::LinearEigensystemDavidsonOptions

(

const options_map &

opt

)