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Python Atom
Nick R. Papior edited this page May 10, 2016
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4 revisions
Atom object handles all quantities related to atomic
species and their settings.
Atomic objects are created either via dictionary lookups or via object creation.
C = sisl.Atom(6)
C = sisl.Atom[6]
are both equivalent.
The Atom class can be created to arbitrary precision
C = sisl.Atom(6,orbs=2,R=(2.,5.),mass=14,tag='C_hello')
which creates a Carbon atom with 2 orbitals, with 2 Å and 5 Å respectively.
The atom has a tag which identifies it via the string 'C_hello' which makes
it comparable to other Carbon atoms with different settings.