eonc::Parameters::basin_hopping_options_t Struct Reference

#include <Parameters.h>

Public Attributes
double	displacement {0.5}
double	initial_random_structure_probability {0.0}
double	push_apart_distance {0.4}
long	steps {10000}
long	quenching_steps {0}
bool	significant_structure {true}
bool	single_atom_displace {false}
std::string	displacement_algorithm {"standard"}
std::string	displacement_distribution {"uniform"}
double	swap_probability {0.0}
long	jump_max {10}
long	jump_steps {0}
bool	adjust_displacement {true}
long	adjust_period {10}
double	adjust_fraction {0.05}
double	target_ratio {0.5}
bool	write_unique {false}
double	stop_energy {-std::numeric_limits<double>::max()}

Detailed Description

Definition at line 608 of file Parameters.h.

Member Data Documentation

adjust_displacement

bool eonc::Parameters::basin_hopping_options_t::adjust_displacement {true}

Definition at line 621 of file Parameters.h.

{true};

adjust_fraction

double eonc::Parameters::basin_hopping_options_t::adjust_fraction {0.05}

Definition at line 623 of file Parameters.h.

{0.05};

adjust_period

long eonc::Parameters::basin_hopping_options_t::adjust_period {10}

Definition at line 622 of file Parameters.h.

{10};

displacement

double eonc::Parameters::basin_hopping_options_t::displacement {0.5}

Definition at line 609 of file Parameters.h.

{0.5};

displacement_algorithm

std::string eonc::Parameters::basin_hopping_options_t::displacement_algorithm {"standard"}

Definition at line 616 of file Parameters.h.

{"standard"};

displacement_distribution

std::string eonc::Parameters::basin_hopping_options_t::displacement_distribution {"uniform"}

Definition at line 617 of file Parameters.h.

{"uniform"};

initial_random_structure_probability

double eonc::Parameters::basin_hopping_options_t::initial_random_structure_probability {0.0}

Definition at line 610 of file Parameters.h.

{0.0};

jump_max

long eonc::Parameters::basin_hopping_options_t::jump_max {10}

Definition at line 619 of file Parameters.h.

{10};

jump_steps

long eonc::Parameters::basin_hopping_options_t::jump_steps {0}

Definition at line 620 of file Parameters.h.

{0};

push_apart_distance

double eonc::Parameters::basin_hopping_options_t::push_apart_distance {0.4}

Definition at line 611 of file Parameters.h.

{0.4};

quenching_steps

long eonc::Parameters::basin_hopping_options_t::quenching_steps {0}

Definition at line 613 of file Parameters.h.

{0};

significant_structure

bool eonc::Parameters::basin_hopping_options_t::significant_structure {true}

Definition at line 614 of file Parameters.h.

{true};

single_atom_displace

bool eonc::Parameters::basin_hopping_options_t::single_atom_displace {false}

Definition at line 615 of file Parameters.h.

{false};

steps

long eonc::Parameters::basin_hopping_options_t::steps {10000}

Definition at line 612 of file Parameters.h.

{10000};

stop_energy

double eonc::Parameters::basin_hopping_options_t::stop_energy {-std::numeric_limits<double>::max()}

Definition at line 626 of file Parameters.h.

{-std::numeric_limits<double>::max()};

swap_probability

double eonc::Parameters::basin_hopping_options_t::swap_probability {0.0}

Definition at line 618 of file Parameters.h.

{0.0};

target_ratio

double eonc::Parameters::basin_hopping_options_t::target_ratio {0.5}

Definition at line 624 of file Parameters.h.

{0.5};

write_unique

bool eonc::Parameters::basin_hopping_options_t::write_unique {false}

Definition at line 625 of file Parameters.h.

{false};

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

• /home/runner/work/eOn/eOn/include/eon/Parameters.h