sisl.mixing.DIISMixer

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

DIIS mixer

Methods

`append`(*args[, variable])	Add variables to the history
`clear`([index, variables])	Clear variables to the history
`coefficients`()	Calculate coefficients of the Lagrangian
`inner`(a, b)	Perform the inner product between a and b
`mix`(coeff)	Calculate a new variable \(f'\) using history and input coefficients
`solve_lagrange`()	Calculate the coefficients according to Pulay's method, return everything + Lagrange multiplier
`history`	Number of elements in the history
`history_max`	Maximum number of elements stored in the history for each variable
`variables`	Number of different variables that can be contained
`weight`	Weight used for the linear mixing

append(*args, variable=None)

Add variables to the history

Parameters

*args (tuple of object) – each variable will be added to the history of the mixer
variable (int or listlike of int) – specify which variables the history should be added to, note: len(args) == len(variable)

clear(index=None, variables=None)

Clear variables to the history

Parameters

index (int or array_like of int) – which indices of the history we should clear
variables (int or array_like of int) – specify which variables should be cleared

property history_max: Maximum number of elements stored in the history for each variable

inner(a, b)

Perform the inner product between a and b

Parameters

mix(coeff)[source]

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

Parameters: coeff (numpy.ndarray) – coefficients used for extrapolation

solve_lagrange()[source]: Calculate the coefficients according to Pulay’s method, return everything + Lagrange multiplier