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"""
This module contains tools for preconditioned geometry optimisation.
Code maintained by James Kermode <james.kermode@gmail.com>
Parts written by John Woolley, Letif Mones and Christoph Ortner.
The preconditioned LBFGS optimizer implemented here is described in
the following publication:
D. Packwood, J. R. Kermode, L. Mones, N. Bernstein, J. Woolley,
N. Gould, C. Ortner, and G. Csanyi, A universal preconditioner for
simulating condensed phase materials, J. Chem. Phys. 144, 164109 (2016).
DOI: https://doi.org/10.1063/1.4947024
A preconditioned version of FIRE is also included, this is less well tested.
Optional dependencies
---------------------
- scipy, `pip install scipy` for efficient sparse linear algebra,
important for large systems (>1000 atoms).
- PyAMG, `pip install pyamg`, for iterative adaptive multi grid
invesion of the preconditioner, again important for large systems.
"""
from ase.optimize.precon.precon import Precon, Exp, C1, Pfrommer, FF, Exp_FF
from ase.optimize.precon.lbfgs import PreconLBFGS
from ase.optimize.precon.fire import PreconFIRE
__all__ = ['Precon', 'Exp', 'C1', 'Pfrommer',
'FF', 'Exp_FF', 'PreconLBFGS', 'PreconFIRE']
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