sanitise_phase#

ReciprocalLatticeVector.sanitise_phase()[source]#

Sanitise the phase inplace for calculation of structure factors.

The phase is sanitised when it’s structure has an expanded unit cell with all symmetrically atom positions filled, and the atoms have their element set to a string, e.g. “Al”.

Examples

See ReciprocalLatticeVector for the creation of rlv

>>> rlv
ReciprocalLatticeVector (2,), al (m-3m)
[[1. 1. 1.]
 [2. 0. 0.]]
>>> rlv.phase.structure
[Al   0.000000 0.000000 1.000000 1.0000]
>>> rlv.sanitise_phase()
>>> rlv.phase.structure
[Al   0.000000 0.000000 0.000000 1.0000,
 Al   0.000000 0.500000 0.500000 1.0000,
 Al   0.500000 0.000000 0.500000 1.0000,
 Al   0.500000 0.500000 0.000000 1.0000]