occ::main::EFSettings Struct Reference

#include <occ_elastic_fit.h>

Collaboration diagram for occ::main::EFSettings:

Public Attributes
std::string	json_filename
std::string	output_file = "elastic_tensor.txt"
std::string	potential_type_str = "lj"
PotentialType	potential_type = PotentialType::LJ
bool	include_positive = false
bool	max_to_zero = false
double	scale_factor = 2.0
double	temperature = 0.0
double	gulp_scale = 0.01
std::string	gulp_file {""}
LinearSolverType	solver_type = LinearSolverType::SVD
std::string	solver_type_str = "svd"
double	svd_threshold = 1e-12
bool	animate_phonons = false
bool	save_debug_matrices = false
std::vector< size_t >	shrinking_factors_raw {1}
occ::IVec3	shrinking_factors {1, 1, 1}
std::vector< double >	shift_raw {0.0}
occ::Vec3	shift {0.0, 0.0, 0.0}

Member Data Documentation

animate_phonons

bool occ::main::EFSettings::animate_phonons = false

gulp_file

std::string occ::main::EFSettings::gulp_file {""}

gulp_scale

double occ::main::EFSettings::gulp_scale = 0.01

include_positive

bool occ::main::EFSettings::include_positive = false

json_filename

std::string occ::main::EFSettings::json_filename

max_to_zero

bool occ::main::EFSettings::max_to_zero = false

output_file

std::string occ::main::EFSettings::output_file = "elastic_tensor.txt"

potential_type

PotentialType occ::main::EFSettings::potential_type = PotentialType::LJ

potential_type_str

std::string occ::main::EFSettings::potential_type_str = "lj"

save_debug_matrices

bool occ::main::EFSettings::save_debug_matrices = false

scale_factor

double occ::main::EFSettings::scale_factor = 2.0

shift

occ::Vec3 occ::main::EFSettings::shift {0.0, 0.0, 0.0}

shift_raw

std::vector<double> occ::main::EFSettings::shift_raw {0.0}

shrinking_factors

occ::IVec3 occ::main::EFSettings::shrinking_factors {1, 1, 1}

shrinking_factors_raw

std::vector<size_t> occ::main::EFSettings::shrinking_factors_raw {1}

solver_type

LinearSolverType occ::main::EFSettings::solver_type = LinearSolverType::SVD

solver_type_str

std::string occ::main::EFSettings::solver_type_str = "svd"

svd_threshold

double occ::main::EFSettings::svd_threshold = 1e-12

temperature

double occ::main::EFSettings::temperature = 0.0

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

• /home/runner/work/occ/occ/include/occ/main/occ_elastic_fit.h