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eonc::dimer_options_t Struct Reference

#include <ParametersOptions.h>

Public Attributes

double rotation_angle {0.005}
bool improved {true}
double converged_angle {5.0}
long max_iterations {1000}
OptType opt_method {OptType::CG}
long rotations_max {10}
long rotations_min {1}
double torque_max {1.0}
double torque_min {0.1}
bool remove_rotation {false}
DimerRotationBackend rotation_backend {DimerRotationBackend::Classical}
double lor_residual_tol {0.1}

Detailed Description

Definition at line 300 of file ParametersOptions.h.

Member Data Documentation

◆ converged_angle

double eonc::dimer_options_t::converged_angle {5.0}

Definition at line 303 of file ParametersOptions.h.

303{5.0};

◆ improved

bool eonc::dimer_options_t::improved {true}

Definition at line 302 of file ParametersOptions.h.

302{true};

◆ lor_residual_tol

double eonc::dimer_options_t::lor_residual_tol {0.1}

Definition at line 316 of file ParametersOptions.h.

316{0.1};

◆ max_iterations

long eonc::dimer_options_t::max_iterations {1000}

Definition at line 304 of file ParametersOptions.h.

304{1000};

◆ opt_method

OptType eonc::dimer_options_t::opt_method {OptType::CG}

Definition at line 305 of file ParametersOptions.h.

305{OptType::CG};

◆ remove_rotation

bool eonc::dimer_options_t::remove_rotation {false}

Definition at line 310 of file ParametersOptions.h.

310{false};

◆ rotation_angle

double eonc::dimer_options_t::rotation_angle {0.005}

Definition at line 301 of file ParametersOptions.h.

301{0.005};

◆ rotation_backend

DimerRotationBackend eonc::dimer_options_t::rotation_backend {DimerRotationBackend::Classical}

Definition at line 313 of file ParametersOptions.h.

313{DimerRotationBackend::Classical};

◆ rotations_max

long eonc::dimer_options_t::rotations_max {10}

Definition at line 306 of file ParametersOptions.h.

306{10};

◆ rotations_min

long eonc::dimer_options_t::rotations_min {1}

Definition at line 307 of file ParametersOptions.h.

307{1};

◆ torque_max

double eonc::dimer_options_t::torque_max {1.0}

Definition at line 308 of file ParametersOptions.h.

308{1.0};

◆ torque_min

double eonc::dimer_options_t::torque_min {0.1}

Definition at line 309 of file ParametersOptions.h.

309{0.1};
The documentation for this struct was generated from the following file: