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Public Attributes | List of all members
occ::main::EFSettings Struct Reference

#include <occ_elastic_fit.h>

Collaboration diagram for occ::main::EFSettings:
[legend]

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}
 
std::string export_pairs_file {""}
 

Member Data Documentation

◆ animate_phonons

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

◆ export_pairs_file

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

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