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

str

_validateSmearingType(self, smearing_type)
Validate smearing type.

str

_validateOccupations(self, occupations)
Validate occupations.

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

TOTAL_CHARGE_KEY = 'total_charge'

MIN_EMPTY_BANDS = 10

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

Properties

Inherited from object: __class__

Method Details

Validate smearing type.

Parameters:

Returns: str

Smearing type

Validate occupations.

Parameters:

Returns: str

Occupations

Return XML.

Class Variable Details

Value:

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