DIIS¶
- class psi4.driver.p4util.DIIS(max_vec=6, removal_policy='OLDEST')[source]¶
Bases:
object
An object to assist in the DIIS extrpolation procedure.
- Parameters:
max_vec (
int
) – The maximum number of error and state vectors to hold. These are pruned based off the removal policy.removal_policy (
str
) – {“OLDEST”, “LARGEST”} How the state and error vectors are removed once at the maximum. OLDEST will remove the oldest vector while largest will remove the residual with the largest RMS value.
Methods Summary
add
(state, error)Adds a DIIS state and error vector to the DIIS object.
extrapolate
([out])Extrapolates next state vector from the current set of state and error vectors.
Methods Documentation