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]

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 = {'functional': '', 'hybrid': {'ecutvcut': 0.7, 'exx...

Properties

[hide private]

vdw

HybridType hybrid
Get hybrid attribute (self._hybrid).

Inherited from object: __class__

Method Details

[hide private]

str(self)
(Informal representation operator)

Return XML.

Returns: str: XML string
Overrides: object.__str__

Class Variable Details

[hide private]

DEFAULTS

Value:

{'functional': '',
 'hybrid': {'ecutvcut': 0.7,
            'exxdiv_treatment': 'vcut_ws',
            'qpts_mesh': [1, 1, 1],
            'x_gamma_extrapolation': True},
 'vdw': {'correction': '',
         'london_rcut': 200,
         'london_s6': 0.75,
...

Property Details

[hide private]

vdw

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

hybrid

Get hybrid attribute (self._hybrid).

Get Method:: unreachable.hybrid(self) - Get hybrid attribute (self._hybrid).
Set Method:: unreachable.hybrid(self, data) - Set hybrid attribute (self._hybrid).
Type:: HybridType

Class DftType

__str__(self) (Informal representation operator)

DEFAULTS

vdw

hybrid

str(self)
(Informal representation operator)