Psi4
Public Types | Public Attributes | List of all members
opt::OPT_PARAMS Struct Reference

#include <opt_params.h>

Public Types

enum  FRAGMENT_MODE { SINGLE, MULTI }
 
enum  INTERFRAGMENT_MODE { FIXED, PRINCIPAL_AXES }
 
enum  OPT_TYPE { MIN, TS, IRC }
 
enum  STEP_TYPE {
  NR, RFO, P_RFO, SD,
  LINESEARCH_STATIC
}
 
enum  COORDINATES {
  REDUNDANT, DELOCALIZED, NATURAL, CARTESIAN,
  BOTH
}
 
enum  INTRAFRAGMENT_HESSIAN {
  FISCHER, SCHLEGEL, SIMPLE, LINDH,
  LINDH_SIMPLE
}
 
enum  INTERFRAGMENT_HESSIAN { DEFAULT, FISCHER_LIKE }
 
enum  H_UPDATE {
  NONE, BFGS, MS, POWELL,
  BOFILL
}
 
enum  IRC_DIRECTION { FORWARD, BACKWARD }
 
enum  IRC_STOP { ASK, STOP, GO }
 

Public Attributes

double conv_max_force
 
double conv_rms_force
 
double conv_max_DE
 
double conv_max_disp
 
double conv_rms_disp
 
bool i_max_force
 
bool i_rms_force
 
bool i_max_DE
 
bool i_max_disp
 
bool i_rms_disp
 
bool i_untampered
 
std::string general_conv
 
double scale_connectivity
 
double interfragment_scale_connectivity
 
enum opt::OPT_PARAMS::FRAGMENT_MODE fragment_mode
 
enum
opt::OPT_PARAMS::INTERFRAGMENT_MODE 
interfragment_mode
 
bool intcos_generate_exit
 
bool rfo_follow_root
 
int rfo_root
 
double rfo_normalization_max
 
double rsrfo_alpha_max
 
enum opt::OPT_PARAMS::OPT_TYPE opt_type
 
enum opt::OPT_PARAMS::STEP_TYPE step_type
 
enum opt::OPT_PARAMS::COORDINATES coordinates
 
enum
opt::OPT_PARAMS::INTRAFRAGMENT_HESSIAN 
intrafragment_H
 
enum
opt::OPT_PARAMS::INTERFRAGMENT_HESSIAN 
interfragment_H
 
enum opt::OPT_PARAMS::H_UPDATE H_update
 
int H_update_use_last
 
enum opt::OPT_PARAMS::IRC_DIRECTION IRC_direction
 
enum opt::OPT_PARAMS::IRC_STOP IRC_stop
 
int dynamic
 
double sd_hessian
 
bool freeze_intrafragment
 
bool freeze_interfragment
 
bool add_auxiliary_bonds
 
double auxiliary_bond_factor
 
bool H_guess_every
 
double intrafragment_step_limit
 
double intrafragment_step_limit_orig
 
double intrafragment_step_limit_min
 
double intrafragment_step_limit_max
 
double interfragment_step_limit
 
double symm_tol
 
bool simple_step_scaling
 
bool H_update_limit
 
double H_update_limit_scale
 
double H_update_limit_max
 
bool interfragment_distance_inverse
 
bool write_final_step_geometry
 
bool print_trajectory_xyz_file
 
double maximum_H_bond_distance
 
bool read_cartesian_H
 
bool fb_fragments
 
bool fb_fragments_only
 
int consecutive_backsteps_allowed
 
std::string frozen_distance_str
 
std::string frozen_bend_str
 
std::string frozen_dihedral_str
 
std::string frozen_cartesian_str
 
std::string fixed_distance_str
 
std::string fixed_bend_str
 
std::string fixed_dihedral_str
 
std::vector< std::vector
< std::vector< int > > > 
frag_ref_atoms
 
double fix_tors_near_pi
 
double tors_angle_lim
 
double interfrag_collinear_tol
 
double tors_cos_tol
 
double linear_bend_threshold
 
double small_bend_fix_threshold
 
double redundant_eval_tol
 
double bt_max_iter
 
bool ensure_bt_convergence
 
double geom_maxiter
 
double bt_dx_conv
 
double bt_dx_conv_rms_change
 
int print_lvl
 
bool print_params
 
double H_update_den_tol
 
double H_update_dq_tol
 
bool test_B
 
bool test_derivative_B
 
double IRC_step_size
 
bool keep_intcos
 
double fixed_coord_force_constant
 
int linesearch_static_N
 
double linesearch_static_min
 
double linesearch_static_max
 

Member Enumeration Documentation

Enumerator
REDUNDANT 
DELOCALIZED 
NATURAL 
CARTESIAN 
BOTH 
Enumerator
SINGLE 
MULTI 
Enumerator
NONE 
BFGS 
MS 
POWELL 
BOFILL 
Enumerator
DEFAULT 
FISCHER_LIKE 
Enumerator
FIXED 
PRINCIPAL_AXES 
Enumerator
FISCHER 
SCHLEGEL 
SIMPLE 
LINDH 
LINDH_SIMPLE 
Enumerator
FORWARD 
BACKWARD 
Enumerator
ASK 
STOP 
GO 
Enumerator
MIN 
TS 
IRC 
Enumerator
NR 
RFO 
P_RFO 
SD 
LINESEARCH_STATIC 

Member Data Documentation

bool opt::OPT_PARAMS::add_auxiliary_bonds
double opt::OPT_PARAMS::auxiliary_bond_factor
double opt::OPT_PARAMS::bt_dx_conv
double opt::OPT_PARAMS::bt_dx_conv_rms_change
double opt::OPT_PARAMS::bt_max_iter
int opt::OPT_PARAMS::consecutive_backsteps_allowed
double opt::OPT_PARAMS::conv_max_DE
double opt::OPT_PARAMS::conv_max_disp
double opt::OPT_PARAMS::conv_max_force
double opt::OPT_PARAMS::conv_rms_disp
double opt::OPT_PARAMS::conv_rms_force
enum opt::OPT_PARAMS::COORDINATES opt::OPT_PARAMS::coordinates
int opt::OPT_PARAMS::dynamic
bool opt::OPT_PARAMS::ensure_bt_convergence
bool opt::OPT_PARAMS::fb_fragments
bool opt::OPT_PARAMS::fb_fragments_only
double opt::OPT_PARAMS::fix_tors_near_pi
std::string opt::OPT_PARAMS::fixed_bend_str
double opt::OPT_PARAMS::fixed_coord_force_constant
std::string opt::OPT_PARAMS::fixed_dihedral_str
std::string opt::OPT_PARAMS::fixed_distance_str
std::vector<std::vector<std::vector<int> > > opt::OPT_PARAMS::frag_ref_atoms
enum opt::OPT_PARAMS::FRAGMENT_MODE opt::OPT_PARAMS::fragment_mode
bool opt::OPT_PARAMS::freeze_interfragment
bool opt::OPT_PARAMS::freeze_intrafragment
std::string opt::OPT_PARAMS::frozen_bend_str
std::string opt::OPT_PARAMS::frozen_cartesian_str
std::string opt::OPT_PARAMS::frozen_dihedral_str
std::string opt::OPT_PARAMS::frozen_distance_str
std::string opt::OPT_PARAMS::general_conv
double opt::OPT_PARAMS::geom_maxiter
bool opt::OPT_PARAMS::H_guess_every
enum opt::OPT_PARAMS::H_UPDATE opt::OPT_PARAMS::H_update
double opt::OPT_PARAMS::H_update_den_tol
double opt::OPT_PARAMS::H_update_dq_tol
bool opt::OPT_PARAMS::H_update_limit
double opt::OPT_PARAMS::H_update_limit_max
double opt::OPT_PARAMS::H_update_limit_scale
int opt::OPT_PARAMS::H_update_use_last
bool opt::OPT_PARAMS::i_max_DE
bool opt::OPT_PARAMS::i_max_disp
bool opt::OPT_PARAMS::i_max_force
bool opt::OPT_PARAMS::i_rms_disp
bool opt::OPT_PARAMS::i_rms_force
bool opt::OPT_PARAMS::i_untampered
bool opt::OPT_PARAMS::intcos_generate_exit
double opt::OPT_PARAMS::interfrag_collinear_tol
bool opt::OPT_PARAMS::interfragment_distance_inverse
enum opt::OPT_PARAMS::INTERFRAGMENT_HESSIAN opt::OPT_PARAMS::interfragment_H
enum opt::OPT_PARAMS::INTERFRAGMENT_MODE opt::OPT_PARAMS::interfragment_mode
double opt::OPT_PARAMS::interfragment_scale_connectivity
double opt::OPT_PARAMS::interfragment_step_limit
enum opt::OPT_PARAMS::INTRAFRAGMENT_HESSIAN opt::OPT_PARAMS::intrafragment_H
double opt::OPT_PARAMS::intrafragment_step_limit
double opt::OPT_PARAMS::intrafragment_step_limit_max
double opt::OPT_PARAMS::intrafragment_step_limit_min
double opt::OPT_PARAMS::intrafragment_step_limit_orig
enum opt::OPT_PARAMS::IRC_DIRECTION opt::OPT_PARAMS::IRC_direction
double opt::OPT_PARAMS::IRC_step_size
enum opt::OPT_PARAMS::IRC_STOP opt::OPT_PARAMS::IRC_stop
bool opt::OPT_PARAMS::keep_intcos
double opt::OPT_PARAMS::linear_bend_threshold
double opt::OPT_PARAMS::linesearch_static_max
double opt::OPT_PARAMS::linesearch_static_min
int opt::OPT_PARAMS::linesearch_static_N
double opt::OPT_PARAMS::maximum_H_bond_distance
enum opt::OPT_PARAMS::OPT_TYPE opt::OPT_PARAMS::opt_type
int opt::OPT_PARAMS::print_lvl
bool opt::OPT_PARAMS::print_params
bool opt::OPT_PARAMS::print_trajectory_xyz_file
bool opt::OPT_PARAMS::read_cartesian_H
double opt::OPT_PARAMS::redundant_eval_tol
bool opt::OPT_PARAMS::rfo_follow_root
double opt::OPT_PARAMS::rfo_normalization_max
int opt::OPT_PARAMS::rfo_root
double opt::OPT_PARAMS::rsrfo_alpha_max
double opt::OPT_PARAMS::scale_connectivity
double opt::OPT_PARAMS::sd_hessian
bool opt::OPT_PARAMS::simple_step_scaling
double opt::OPT_PARAMS::small_bend_fix_threshold
enum opt::OPT_PARAMS::STEP_TYPE opt::OPT_PARAMS::step_type
double opt::OPT_PARAMS::symm_tol
bool opt::OPT_PARAMS::test_B
bool opt::OPT_PARAMS::test_derivative_B
double opt::OPT_PARAMS::tors_angle_lim
double opt::OPT_PARAMS::tors_cos_tol
bool opt::OPT_PARAMS::write_final_step_geometry

The documentation for this struct was generated from the following file: