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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
inversion of the preconditioner, again important for large systems.
"""
from ase.optimize.ode import ODE12r
from ase.optimize.precon.fire import PreconFIRE
from ase.optimize.precon.lbfgs import PreconLBFGS
from ase.optimize.precon.precon import (
C1,
FF,
Exp,
Exp_FF,
Pfrommer,
Precon,
PreconImages,
SplineFit,
make_precon,
)
class PreconODE12r(ODE12r):
"""
Subclass of ase.optimize.ode.ODE12r with 'Exp' preconditioning on by default
"""
def __init__(self, *args, **kwargs):
if 'precon' not in kwargs:
kwargs['precon'] = 'Exp'
ODE12r.__init__(self, *args, **kwargs)
__all__ = ['make_precon', 'PreconImages', 'SplineFit',
'Precon', 'Exp', 'C1', 'Pfrommer', 'FF', 'Exp_FF',
'PreconLBFGS', 'PreconFIRE', 'PreconODE12r']
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