One comment.
For bessel-functions there is an inconsistency in that one can request an "n" quantum number, but it is not used and thus *always* prints out n=1 in the PDOS or other meta-data.
This may be confusing for users, consider e.g. this PAO.Basis block:
LGTM.
One comment.
For bessel-functions there is an inconsistency in that one can request an "n" quantum number, but it is not used and thus *always* prints out n=1 in the PDOS or other meta-data.
This may be confusing for users, consider e.g. this PAO.Basis block:
J 2 # l-shells
n=2 0 1
14.5
n=2 1 1
14.5
Above is just a place-holder for future!