Package schrodinger :: Package application :: Package matsci :: Package espresso :: Module qeinput :: Class ControlType

Class ControlType

 object --+    
          |    
GenericType --+
              |
             ControlType

Class to generate QE input XML section related to control.

Instance Methods

[hide private]

str

_validateCalculationType(self, calculation_type)
Validate and return calculation type.

str

__str__(self)
Return XML.

Inherited from GenericType: __init__, updateWithData

Inherited from GenericType (private): _cleanData

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

Class Variables

[hide private]

DEFAULTS = {'calculation_type': '', 'etot_conv_thr': 1e-05, 'f...

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

_validateCalculationType(self, calculation_type)

Validate and return calculation type.

Parameters:

calculation_type (str) - Calculation type

Returns: str

Calculation type

Raises:

ValueError - if calculation_type is invalid

str(self)
(Informal representation operator)

Return XML.

Returns: str: XML string
Overrides: object.__str__

Class Variable Details

[hide private]

DEFAULTS

Value:

{'calculation_type': '',
 'etot_conv_thr': 1e-05,
 'forc_conv_thr': 0.001,
 'forces': False,
 'prefix': '',
 'press_conv_thr': 0.5,
 'relax_steps': 50,
 'stress': False,
...

Class ControlType

_validateCalculationType(self, calculation_type)

__str__(self) (Informal representation operator)

DEFAULTS

str(self)
(Informal representation operator)