myBFGS
- class ase2sprkkr.asr.relax.myBFGS(atoms, restart=None, logfile='-', trajectory=None, append_trajectory=False, maxstep=None, alpha=None, **kwargs)[source]
Class hierarchy
Constructor
- Parameters:
atoms (Atoms)
restart (str | None)
logfile (IO | Path | str | None)
trajectory (str | Path | None)
append_trajectory (bool)
maxstep (float | None)
alpha (float | None)
- __init__(atoms, restart=None, logfile='-', trajectory=None, append_trajectory=False, maxstep=None, alpha=None, **kwargs)
BFGS optimizer.
- Parameters:
atoms (
Atoms) – The Atoms object to relax.restart (str) – JSON file used to store hessian matrix. If set, file with such a name will be searched and hessian matrix stored will be used, if the file exists.
trajectory (str or Path) – Trajectory file used to store optimisation path.
logfile (file object, Path, or str) – If logfile is a string, a file with that name will be opened. Use ‘-’ for stdout.
maxstep (float) – Used to set the maximum distance an atom can move per iteration (default value is 0.2 Å).
alpha (float) – Initial guess for the Hessian (curvature of energy surface). A conservative value of 70.0 is the default, but number of needed steps to converge might be less if a lower value is used. However, a lower value also means risk of instability.
kwargs (dict, optional) – Extra arguments passed to
Optimizer.append_trajectory (bool)