myBFGS
- class ase2sprkkr.asr.relax.myBFGS(atoms, restart=None, logfile='-', trajectory=None, append_trajectory=False, maxstep=None, master=None, alpha=None)[source]
Class hierarchy
Constructor
- Parameters:
atoms (Atoms)
restart (str | None)
logfile (IO | str | None)
trajectory (str | None)
append_trajectory (bool)
maxstep (float | None)
master (bool | None)
alpha (float | None)
- __init__(atoms, restart=None, logfile='-', trajectory=None, append_trajectory=False, maxstep=None, master=None, alpha=None)
BFGS optimizer.
Parameters:
- atoms: Atoms object
The Atoms object to relax.
- restart: string
Pickle 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: string
Pickle file used to store trajectory of atomic movement.
- logfile: file object 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).
- master: boolean
Defaults to None, which causes only rank 0 to save files. If set to true, this rank will save files.
- 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.
- Parameters:
atoms (Atoms)
restart (str | None)
logfile (IO | str | None)
trajectory (str | None)
append_trajectory (bool)
maxstep (float | None)
master (bool | None)
alpha (float | None)