sisl.mixing.PulayMixer

class sisl.mixing.PulayMixer(weight=0.1, history=2, metric=None)

Bases: DIISMixer

Methods

coefficients()	Calculate coefficients of the Lagrangian
mix(coefficients)	Calculate a new variable \(f'\) using history and input coefficients
set_history(history)	Replace the current history in the mixer with a new one
set_weight(weight)	Set a new weight for this mixer
solve_lagrange()	Calculate the coefficients according to Pulay's method, return everything + Lagrange multiplier
history	History object tracked by this mixer
weight	This mixers mixing weight, the weight is the fractional contribution of the derivative

__call__(f, df, delta=None, append=True)

Call self as a function.

__init__(weight=0.1, history=2, metric=None)

coefficients()

Calculate coefficients of the Lagrangian

property history

History object tracked by this mixer

mix(coefficients)

Calculate a new variable \(f'\) using history and input coefficients

Parameters

coefficients (numpy.ndarray) – coefficients used for extrapolation

set_history(history)

Replace the current history in the mixer with a new one

Parameters

history (int or History) – if an int a new History object will be created with that number of history elements Otherwise the object will be directly attached to the mixer.

set_weight(weight)

Set a new weight for this mixer

Parameters

weight (float) – the new weight for this mixer, it must be bigger than 0

solve_lagrange()

Calculate the coefficients according to Pulay’s method, return everything + Lagrange multiplier

property weight

This mixers mixing weight, the weight is the fractional contribution of the derivative