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

 object --+    
          |    
GenericType --+
              |
             BandsType

Class to generate QE input XML section related to bands.

Instance Methods [hide private]
str
_validateSmearingType(self, smearing_type)
Validate smearing type.
str
_validateOccupations(self, occupations)
Validate occupations.
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]
  TOTAL_CHARGE_KEY = 'total_charge'
  MIN_EMPTY_BANDS = 10
  DEFAULTS = {'nbnd': 0, 'nbnd_empty_percent': 20.0, 'occupation...
Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

_validateSmearingType(self, smearing_type)

 

Validate smearing type.

Parameters:
  • data (str) - Smearing type
Returns: str
Smearing type

_validateOccupations(self, occupations)

 

Validate occupations.

Parameters:
  • data (str) - Occupations
Returns: str
Occupations

__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}