Class ScfIteration

A simple storage class for storing info on an SCF iteration.

Instance Methods

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__init__(self, updt, diis, icut, grid, energy, energy_change, rms_density_change, max_diis_error)
Initialize.

toString(self, iter=0)
Render as a string, with optional iteration number.

Static Methods

[hide private]

fromEtotString(etot_string)
Create an instance from a standard etot string.

Class Variables

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header = """ i u d i...

Class Variable Details

[hide private]

header

Value:

"""       i  u  d  i  g
       t  p  i  c  r                                 RMS    maximum
       e  d  i  u  i                       energy  density   DIIS
       r  t  s  t  d       total energy    change  change    error

"""