DavidsonOptions.h

#ifndef LINEARALGEBRA_SRC_MOLPRO_LINALG_ITSOLV_DAVIDSONOPTIONS_H
#define LINEARALGEBRA_SRC_MOLPRO_LINALG_ITSOLV_DAVIDSONOPTIONS_H
 
#include <molpro/linalg/itsolv/options_map.h>
 
#include <cstddef>
#include <optional>
 
namespace molpro::linalg::itsolv {
 
struct DavidsonOptions {
  DavidsonOptions() = default;
  DavidsonOptions(const options_map& opt);
 
  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;
};
 
} // namespace molpro::linalg::itsolv
 
#endif // LINEARALGEBRA_SRC_MOLPRO_LINALG_ITSOLV_DAVIDSONOPTIONS_H