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

object --+
         |
        MagSpecies

Class that defines species with starting magnetization.

Instance Methods [hide private]
 
__init__(self)
Initialize MagSpecies class.
str
createUniqueElement(self, element, mag)
Fill self.data dict.
float
getMag(self, element, unique_element)
Get magnetization given element and unique element values.

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

__init__(self)
(Constructor)

 

Initialize MagSpecies class.

Overrides: object.__init__

createUniqueElement(self, element, mag)

 

Fill self.data dict. Keys of the self.data are elements. Values are dicts with magnetization as key and unique element as value. Unique element is just the atomic symbol plus (if element has more than one magnetization value) a unique integer. Example: {'C': {0.0: 'C'}, 'H': {0.0: 'H', 0.1: 'H1'}}

self.species is a dict where unique elements are keys and elements are values. Example (based on the example above): {'C': 'C', 'H': 'H', 'H1': 'H'}

Parameters:
  • element (str) - Element
  • mag (float) - Starting magnetization
Returns: str
Unique element

getMag(self, element, unique_element)

 

Get magnetization given element and unique element values.

Parameters:
  • element (str) - Element
  • unique_element (str) - Unique element
Returns: float
Starting magnetization
Raises:
  • ValueError - If element, unique_element combination is not found