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eonc::Parameters::dimer_options_t Struct Reference

#include <Parameters.h>

Public Attributes

double rotation_angle {0.005}
bool improved {true}
double converged_angle {5.0}
long max_iterations {1000}
std::string opt_method {"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 260 of file Parameters.h.

Member Data Documentation

◆ converged_angle

double eonc::Parameters::dimer_options_t::converged_angle {5.0}

Definition at line 263 of file Parameters.h.

263{5.0};

◆ improved

bool eonc::Parameters::dimer_options_t::improved {true}

Definition at line 262 of file Parameters.h.

262{true};

◆ lor_residual_tol

double eonc::Parameters::dimer_options_t::lor_residual_tol {0.1}

Definition at line 276 of file Parameters.h.

276{0.1};

◆ max_iterations

long eonc::Parameters::dimer_options_t::max_iterations {1000}

Definition at line 264 of file Parameters.h.

264{1000};

◆ opt_method

std::string eonc::Parameters::dimer_options_t::opt_method {"cg"}

Definition at line 265 of file Parameters.h.

265{"cg"};

◆ remove_rotation

bool eonc::Parameters::dimer_options_t::remove_rotation {false}

Definition at line 270 of file Parameters.h.

270{false};

◆ rotation_angle

double eonc::Parameters::dimer_options_t::rotation_angle {0.005}

Definition at line 261 of file Parameters.h.

261{0.005};

◆ rotation_backend

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

Definition at line 273 of file Parameters.h.

273{DimerRotationBackend::Classical};

◆ rotations_max

long eonc::Parameters::dimer_options_t::rotations_max {10}

Definition at line 266 of file Parameters.h.

266{10};

◆ rotations_min

long eonc::Parameters::dimer_options_t::rotations_min {1}

Definition at line 267 of file Parameters.h.

267{1};

◆ torque_max

double eonc::Parameters::dimer_options_t::torque_max {1.0}

Definition at line 268 of file Parameters.h.

268{1.0};

◆ torque_min

double eonc::Parameters::dimer_options_t::torque_min {0.1}

Definition at line 269 of file Parameters.h.

269{0.1};
The documentation for this struct was generated from the following file: