smact.distorter module
smact.distorter: Module for generating symmetry-unique substitutions on a given sub-lattice.
As input it takes the ASE crystal object (as built by smact.builder) and the sub-lattice on which substitutions are to be made. There is an example of how to use the code in Example_distort.py
TODO: Add a functionality to check two Atoms objects against one another for equivalence.
- smact.distorter.build_sub_lattice(lattice, symbol)[source]
Generate a sub-lattice of the lattice based on equivalent atomic species.
- Parameters
lattice (ASE crystal class) – Input lattice
symbol (string) – Symbol of species identifying sub-lattice
- Returns
sub_lattice: Cartesian coordinates of the sub-lattice of symbol
- Return type
list of lists
- smact.distorter.get_inequivalent_sites(sub_lattice, lattice)[source]
Given a sub lattice, returns symmetry unique sites for substitutions.
- Parameters
sub_lattice (list of lists) – array containing Cartesian coordinates of the sub-lattice of interest
lattice (ASE crystal) – the total lattice
- Returns
List of sites