sirius::Lattice_relaxation Class Reference

Public Member Functions
	Lattice_relaxation (DFT_ground_state &dft__)
nlohmann::json	find (int max_num_steps__, double forces_thr__=1e-4, double stress_thr__=-1e-4)

Private Attributes
DFT_ground_state &	dft_

Detailed Description

Definition at line 35 of file lattice_relaxation.hpp.

Constructor & Destructor Documentation

Lattice_relaxation()

sirius::Lattice_relaxation::Lattice_relaxation ( DFT_ground_state &  dft__ )

inline

Definition at line 40 of file lattice_relaxation.hpp.

Member Function Documentation

find()

nlohmann::json sirius::Lattice_relaxation::find ( int  max_num_steps__, double  forces_thr__ = 1e-4, double  stress_thr__ = -1e-4  )

inline

Definition at line 45 of file lattice_relaxation.hpp.

Member Data Documentation

dft_

DFT_ground_state& sirius::Lattice_relaxation::dft_

private

Definition at line 38 of file lattice_relaxation.hpp.

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

• lattice_relaxation.hpp