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

Class DftType

 object --+    
          |    
GenericType --+
              |
             DftType

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

Instance Methods

[hide private]

__init__(self)
Initialize DftType object from dictionary.

str

_validateFunctional(self, functional)
Validate functional.

str

__str__(self)
Return XML.

Inherited from GenericType: 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 = {'functional': '', 'vdw': {'correction': '', 'londo...

Properties

[hide private]

vdw

Inherited from object: __class__

Method Details

[hide private]

init(self)
(Constructor)

Initialize DftType object from dictionary.

Parameters:

data (dict) - Dictionary of settings

Overrides: object.__init__

_validateFunctional(self, functional)

Validate functional.

Parameters:

functional (str) - Functional

Returns: str

Functional

Raises:

ValueError - if spin is of an unknown type

str(self)
(Informal representation operator)

Return XML.

Returns: str: XML string
Overrides: object.__str__

Class Variable Details

[hide private]

DEFAULTS

Value:

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

Property Details

[hide private]

vdw

Get Method:: unreachable.vdw(self)
Set Method:: unreachable.vdw(self, data)

Class DftType

__init__(self) (Constructor)

_validateFunctional(self, functional)

__str__(self) (Informal representation operator)

DEFAULTS

vdw

init(self)
(Constructor)

str(self)
(Informal representation operator)