tightbinder.disorder

Introduction of disorder in a system such as vacancies or impurities.

All this routines are intended to be used with supercells, although no explicit check is done on that.

There can be found routines of two types: - Random: Unless one fixes the seed (np.seed), each call to this routines will have a different effect upon the system it is being used on - Listing: Instead of generating pseudorandom numbers to select the target atoms, alternatively we can specify which atoms

Functions

alloy	Routine to alloy a material with two or more chemical species.
amorphize	Routine to amorphize a crystalline system.
change_species	Routine to change the species of the atoms of the motif according to the array indices, which contains the new species for each atom of the motif.
hard_spheres	Routine to treat the given model as a model of hard spheres, meaning that any two atoms that are too close together (distance < 2*radius), are relocated so that (distance = 2*radius).
introduce_impurities	Routine to introduce impurities in the system.
introduce_vacancies	Routine to introduce vacancies in a system, i.e. to remove atoms.
remove_atoms	Routine to remove atoms from the system motif (i.e. create vacancies) according to a list of indices provided.
remove_dangling_bonds	Routine to remove dangling bonds in a system, i.e. atoms that only have one bond to another atom of the solid.
set_impurities	Routine to set impurities on the system on the atoms specified by the list provided.