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

Class BandsType

 object --+    
          |    
GenericType --+
              |
             BandsType

Class to generate QE input XML section related to bands.

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]

TOT_CHARGE_KEY = 'total_charge'

TOT_MAG_KEY = 'total_magnetization'

MIN_EMPTY_BANDS = 10

DEFAULTS = {'nbnd': 0, 'nbnd_empty_percent': 20.0, 'occupation...

Properties

[hide private]

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:

{'nbnd': 0,
 'nbnd_empty_percent': 20.0,
 'occupations': 'smearing',
 'smearing_degauss': 0.01,
 'smearing_type': 'gaussian',
 'total_charge': 0.0,
 'total_magnetization': -1.0}

Class BandsType

__str__(self) (Informal representation operator)

DEFAULTS

str(self)
(Informal representation operator)