Package schrodinger :: Package application :: Package jaguar :: Module output :: Class ScfIteration

Class ScfIteration

object --+
         |
        ScfIteration

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

Instance Methods

[hide private]

__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.

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Static Methods

[hide private]

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

Class Variables

[hide private]

header = ' i u d i g\n t p i c r ...

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, updt, diis, icut, grid, energy, energy_change, rms_density_change, max_diis_error)
(Constructor)

Initialize.

Overrides: object.__init__

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

'''

Class ScfIteration

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

header

init(self, updt, diis, icut, grid, energy, energy_change, rms_density_change, max_diis_error)
(Constructor)