Class FreePositionsType

 object --+    
          |    
GenericType --+
              |
             FreePositionsType

Class to generate QE input XML section related to Cartesian atomic constraints.

Instance Methods

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__

Static Methods

saveConstraint(data, atom)
Static method to save Cartesian atomic constraint.

Class Variables

DEFAULTS = {}

Properties

Inherited from object: __class__

Method Details

Static method to save Cartesian atomic constraint.

Parameters:

data (list of 3 integers) - Cartesian constraints for each coordinate: 1 - not constrained, 0 - constrained (QE convention)
atom (structure._StructureAtom) - Atom to add/modify constraint to

Raises:

Return XML.