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

Class NEBPathType

 object --+    
          |    
GenericType --+
              |
             NEBPathType

Class to generate QE input XML section related to the NEB path.

Instance Methods

_validate(self)
Validate attributes.

str

__str__(self)
Return XML.

Inherited from GenericType (private): _cleanData

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

Class Variables

DEFAULTS = {'climbing_image': 'no-CI', 'nimages': 4, 'nsteps':...

Properties

Inherited from object: __class__

Method Details

Validate attributes.

Raises:

Return XML.

Class Variable Details

Value:

{'climbing_image': 'no-CI',
 'nimages': 4,
 'nsteps': 50,
 'optimization_scheme': 'broyden',
 'string_method': 'neb',
 'use_masses': False}