sirius::config_t::vcsqnm_t Class Reference

Variable cell shape stabilized quasi Newton method (VC-SQNM) More...

#include <config.hpp>

Public Member Functions
	vcsqnm_t (nlohmann::json &dict__)
auto	initial_step_size () const
	Initial step size. More...
void	initial_step_size (double initial_step_size__)
auto	nhist_max () const
	Maximal number of steps that will be stored in the history list. More...
void	nhist_max (int nhist_max__)
auto	lattice_weight () const
	Weight / size of the supercell that is used to transform lattice derivatives. Use a value between 1 and 2. More...
void	lattice_weight (double lattice_weight__)
auto	alpha0 () const
	Lower limit on the step size. More...
void	alpha0 (double alpha0__)
auto	eps_subsp () const
	Lower limit on linear dependencies of basis vectors in history list. More...
void	eps_subsp (double eps_subsp__)
auto	forces_tol () const
	Total error tolerance on the atomic forces. More...
void	forces_tol (double forces_tol__)
auto	stress_tol () const
	Total error tolerance on the lattice stress. More...
void	stress_tol (double stress_tol__)
auto	num_steps () const
	Number of lattice relaxation steps. More...
void	num_steps (int num_steps__)

Private Attributes
nlohmann::json &	dict_

Detailed Description

Variable cell shape stabilized quasi Newton method (VC-SQNM)

Definition at line 1459 of file config.hpp.

Constructor & Destructor Documentation

vcsqnm_t()

sirius::config_t::vcsqnm_t::vcsqnm_t ( nlohmann::json &  dict__ )

inline

Definition at line 1462 of file config.hpp.

Member Function Documentation

initial_step_size() [1/2]

auto sirius::config_t::vcsqnm_t::initial_step_size ( ) const

inline

Initial step size.

Definition at line 1467 of file config.hpp.

initial_step_size() [2/2]

void sirius::config_t::vcsqnm_t::initial_step_size ( double  initial_step_size__ )

inline

Definition at line 1471 of file config.hpp.

nhist_max() [1/2]

auto sirius::config_t::vcsqnm_t::nhist_max ( ) const

inline

Maximal number of steps that will be stored in the history list.

Definition at line 1479 of file config.hpp.

nhist_max() [2/2]

void sirius::config_t::vcsqnm_t::nhist_max ( int  nhist_max__ )

inline

Definition at line 1483 of file config.hpp.

lattice_weight() [1/2]

auto sirius::config_t::vcsqnm_t::lattice_weight ( ) const

inline

Weight / size of the supercell that is used to transform lattice derivatives. Use a value between 1 and 2.

Definition at line 1491 of file config.hpp.

lattice_weight() [2/2]

void sirius::config_t::vcsqnm_t::lattice_weight ( double  lattice_weight__ )

inline

Definition at line 1495 of file config.hpp.

alpha0() [1/2]

auto sirius::config_t::vcsqnm_t::alpha0 ( ) const

inline

Lower limit on the step size.

Definition at line 1503 of file config.hpp.

alpha0() [2/2]

void sirius::config_t::vcsqnm_t::alpha0 ( double  alpha0__ )

inline

Definition at line 1507 of file config.hpp.

eps_subsp() [1/2]

auto sirius::config_t::vcsqnm_t::eps_subsp ( ) const

inline

Lower limit on linear dependencies of basis vectors in history list.

Definition at line 1515 of file config.hpp.

eps_subsp() [2/2]

void sirius::config_t::vcsqnm_t::eps_subsp ( double  eps_subsp__ )

inline

Definition at line 1519 of file config.hpp.

forces_tol() [1/2]

auto sirius::config_t::vcsqnm_t::forces_tol ( ) const

inline

Total error tolerance on the atomic forces.

Definition at line 1527 of file config.hpp.

forces_tol() [2/2]

void sirius::config_t::vcsqnm_t::forces_tol ( double  forces_tol__ )

inline

Definition at line 1531 of file config.hpp.

stress_tol() [1/2]

auto sirius::config_t::vcsqnm_t::stress_tol ( ) const

inline

Total error tolerance on the lattice stress.

Definition at line 1539 of file config.hpp.

stress_tol() [2/2]

void sirius::config_t::vcsqnm_t::stress_tol ( double  stress_tol__ )

inline

Definition at line 1543 of file config.hpp.

num_steps() [1/2]

auto sirius::config_t::vcsqnm_t::num_steps ( ) const

inline

Number of lattice relaxation steps.

Definition at line 1551 of file config.hpp.

num_steps() [2/2]

void sirius::config_t::vcsqnm_t::num_steps ( int  num_steps__ )

inline

Definition at line 1555 of file config.hpp.

Member Data Documentation

dict_

nlohmann::json& sirius::config_t::vcsqnm_t::dict_

private

Definition at line 1563 of file config.hpp.

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

• config.hpp