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

 object --+    
          |    
GenericType --+
              |
             IonControlType

Class to generate QE ionic control XML section related to control.

Instance Methods [hide private]
str
_validateIonDynamics(self, ion_dynamics)
Validate and return ionic dynamics 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]
  ION_DYNAMICS_KEY = 'ion_dynamics'
  DEFAULTS = {'ion_dynamics': 'bfgs'}
Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

_validateIonDynamics(self, ion_dynamics)

 

Validate and return ionic dynamics type.

Parameters:
  • ion_dynamics (str) - Ionic dynamics type
Returns: str
Ionic dynamics type
Raises:
  • ValueError - if ion_dynamics is invalid

__str__(self)
(Informal representation operator)

 

Return XML.

Returns: str
XML string
Overrides: object.__str__