search

ICAMS / python-ace

Other
57 stars 15 forks source link

computing Basis functions #41

Closed zfan2016 closed 12 months ago

zfan2016 commented 1 year ago

Can we use pacemaker to compute Basis functions B_iv and A_iv for each atom in an atomic configuration?

yury-lysogorskiy commented 1 year ago

For B_iv - yes, by using the underlying python interface. Check this: https://pacemaker.readthedocs.io/en/latest/pacemaker/faq/#how_to_compute_b-basis_projections_for_various_structures for A_iv - no, they are not extracted, since they are not rotationally invariant anyway