Comments (2)
I tried fac.SetOption('dbase:remove_closed',0)
before fac.SetAtom('Fe')
but it does not seem to work.
I managed to find another way to get the complete string I am looking for, by calling :
new_shells_occupation, new_subshells_occupation, new_term = fac.FillClosedShell(nele, shells_occupation, subshells_occupation, term)
where nele
, shells_occupation
and subshells_occupation
come from the output file ne.lev
and new_subshells_occupation
is the complete string I am looking for.
This gives for my example :
fac.FillClosedShell(10, '4*10','4d1.4f1', '4d-1(3)3.4f-1(5)8')
which returns
(4*10, 4s2.4p6.4d1.4f1, some_new_term)
from fac.
that is one way to get around. the other way is use
fac.SetOption('structure:full_name', 1)
at the begining of the input script, this forces the energy level files to use full configuration label.
from fac.
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from fac.