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eonc::instanton_options_t Struct Reference

#include <ParametersOptions.h>

Public Attributes

std::string mode {"splitting"}
std::string reactant_filename {"reactant.con"}
std::string product_filename {"product.con"}
std::string initial_path {""}
long beads {256}
double beta_hbar_omega {30.0}
long max_iterations {5000}
double force_tolerance {1e-3}
long hessian_stride {1}
std::string saddle_filename {"saddle.con"}
double temperature {0.0}
std::vector< double > temperatures {}
bool half_ring {true}
double energy_shift {0.0}
std::string initial_hessians {"saddle"}
bool bead_ladder {false}
std::string hessian_final {"recomputed"}
std::string springs {"trotter"}
long pi_planes {0}
long pi_beads {16}
long pi_equilibration_steps {500}
long pi_sampling_steps {2000}
double pi_time_step {0.5}
std::string pi_thermostat {"pile"}
std::string pi_gle_file {""}
double pi_pile_tau {100.0}
double pi_pile_scale {1.0}
long pi_seed {1}
std::string pi_direction {"mode"}
double pi_reactant_extent {0.5}
long pi_recrossing_parents {0}
long pi_recrossing_children {20}
double pi_recrossing_time {100.0}
long pi_recrossing_spacing {50}

Detailed Description

Definition at line 808 of file ParametersOptions.h.

Member Data Documentation

◆ bead_ladder

bool eonc::instanton_options_t::bead_ladder {false}

Definition at line 837 of file ParametersOptions.h.

837{false};

◆ beads

long eonc::instanton_options_t::beads {256}

Definition at line 815 of file ParametersOptions.h.

815{256}; // P, segments from one minimum to the other

◆ beta_hbar_omega

double eonc::instanton_options_t::beta_hbar_omega {30.0}

Definition at line 816 of file ParametersOptions.h.

816{30.0}; // imaginary time, in units of 1 / omega

◆ energy_shift

double eonc::instanton_options_t::energy_shift {0.0}

Definition at line 830 of file ParametersOptions.h.

830{0.0}; // eV, subtracted from each bead potential

◆ force_tolerance

double eonc::instanton_options_t::force_tolerance {1e-3}

Definition at line 818 of file ParametersOptions.h.

818{1e-3}; // eV / (amu^0.5 A), largest bead residual

◆ half_ring

bool eonc::instanton_options_t::half_ring {true}

Definition at line 829 of file ParametersOptions.h.

829{true};

◆ hessian_final

std::string eonc::instanton_options_t::hessian_final {"recomputed"}

Definition at line 839 of file ParametersOptions.h.

839{"recomputed"};

◆ hessian_stride

long eonc::instanton_options_t::hessian_stride {1}

Definition at line 820 of file ParametersOptions.h.

820{1};

◆ initial_hessians

std::string eonc::instanton_options_t::initial_hessians {"saddle"}

Definition at line 834 of file ParametersOptions.h.

834{"saddle"};

◆ initial_path

std::string eonc::instanton_options_t::initial_path {""}

Definition at line 814 of file ParametersOptions.h.

814{""};

◆ max_iterations

long eonc::instanton_options_t::max_iterations {5000}

Definition at line 817 of file ParametersOptions.h.

817{5000}; // L-BFGS iterations on the action

◆ mode

std::string eonc::instanton_options_t::mode {"splitting"}

Definition at line 809 of file ParametersOptions.h.

809{"splitting"};

◆ pi_beads

long eonc::instanton_options_t::pi_beads {16}

Definition at line 847 of file ParametersOptions.h.

847{16};

◆ pi_direction

std::string eonc::instanton_options_t::pi_direction {"mode"}

Definition at line 860 of file ParametersOptions.h.

860{"mode"};

◆ pi_equilibration_steps

long eonc::instanton_options_t::pi_equilibration_steps {500}

Definition at line 848 of file ParametersOptions.h.

848{500};

◆ pi_gle_file

std::string eonc::instanton_options_t::pi_gle_file {""}

Definition at line 854 of file ParametersOptions.h.

854{""};

◆ pi_pile_scale

double eonc::instanton_options_t::pi_pile_scale {1.0}

Definition at line 856 of file ParametersOptions.h.

856{1.0}; // scales the internal-mode PILE damping

◆ pi_pile_tau

double eonc::instanton_options_t::pi_pile_tau {100.0}

Definition at line 855 of file ParametersOptions.h.

855{100.0}; // fs, centroid Langevin time

◆ pi_planes

long eonc::instanton_options_t::pi_planes {0}

Definition at line 846 of file ParametersOptions.h.

846{0};

◆ pi_reactant_extent

double eonc::instanton_options_t::pi_reactant_extent {0.5}

Definition at line 863 of file ParametersOptions.h.

863{0.5};

◆ pi_recrossing_children

long eonc::instanton_options_t::pi_recrossing_children {20}

Definition at line 869 of file ParametersOptions.h.

869{20};

◆ pi_recrossing_parents

long eonc::instanton_options_t::pi_recrossing_parents {0}

Definition at line 868 of file ParametersOptions.h.

868{0};

◆ pi_recrossing_spacing

long eonc::instanton_options_t::pi_recrossing_spacing {50}

Definition at line 871 of file ParametersOptions.h.

871{50};

◆ pi_recrossing_time

double eonc::instanton_options_t::pi_recrossing_time {100.0}

Definition at line 870 of file ParametersOptions.h.

870{100.0}; // fs

◆ pi_sampling_steps

long eonc::instanton_options_t::pi_sampling_steps {2000}

Definition at line 849 of file ParametersOptions.h.

849{2000};

◆ pi_seed

long eonc::instanton_options_t::pi_seed {1}

Definition at line 857 of file ParametersOptions.h.

857{1};

◆ pi_thermostat

std::string eonc::instanton_options_t::pi_thermostat {"pile"}

Definition at line 853 of file ParametersOptions.h.

853{"pile"};

◆ pi_time_step

double eonc::instanton_options_t::pi_time_step {0.5}

Definition at line 850 of file ParametersOptions.h.

850{0.5}; // fs

◆ product_filename

std::string eonc::instanton_options_t::product_filename {"product.con"}

Definition at line 811 of file ParametersOptions.h.

811{"product.con"};

◆ reactant_filename

std::string eonc::instanton_options_t::reactant_filename {"reactant.con"}

Definition at line 810 of file ParametersOptions.h.

810{"reactant.con"};

◆ saddle_filename

std::string eonc::instanton_options_t::saddle_filename {"saddle.con"}

Definition at line 822 of file ParametersOptions.h.

822{"saddle.con"};

◆ springs

std::string eonc::instanton_options_t::springs {"trotter"}

Definition at line 842 of file ParametersOptions.h.

842{"trotter"};

◆ temperature

double eonc::instanton_options_t::temperature {0.0}

Definition at line 823 of file ParametersOptions.h.

823{0.0};

◆ temperatures

std::vector<double> eonc::instanton_options_t::temperatures {}

Definition at line 826 of file ParametersOptions.h.

826{};
The documentation for this struct was generated from the following file: