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

Class VdwType

 object --+    
          |    
GenericType --+
              |
             VdwType

Class to generate QE input XML section related to vdw type.

Instance Methods

__init__(self)
Initialize VdwType object from dictionary.

_validateVdw(self)
Validate vdW type and related variables.

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 = {'correction': '', 'london_rcut': 200, 'london_s6':...

Properties

Inherited from object: __class__

Method Details

Initialize VdwType object from dictionary.

Parameters:

Overrides: object.__init__

Return XML.

Class Variable Details

Value:

{'correction': '',
 'london_rcut': 200,
 'london_s6': 0.75,
 'xdm_a1': 0.6836,
 'xdm_a2': 1.5045}