gfabbris / multiplety Goto Github PK

There needs to do some moving around of states on the atomic calculation to make f orbitals work properly. I haven't checked if this is all working as it should.

Plus check that x-ray emission (specially Lgamma) works well.

It should work fine in linux, but there may be some issues with running the atomic codes due to differences between terminal and command line

Right now the code has a folder reference to the atomic codes. Another option might be to ask the author to add the codes to ~/.bashrc or ~/.bash_profile under mac?

generate_polarization(xray_angle, scattering_angle)

with xray_angle=90 and scattering_angle=90

should return
[1/sqrt(2), 0 1j/sqrt(2)]
not
[1/sqrt(2), 0 1/sqrt(2)]

load_rixs seems to be a placeholder rather than a finished function

def load_rixs(save_folder, fname):

""" Load RIXS data saved with save_rixs.

Parameters
-----------
save_folder: string
    Folder that the calculation is saved.

fname: string
    Name of the saved file.

Returns
-----------
rixs: pandas dataframe
    Contains calculated RIXS. The incident energy is in rixs.columns.values,
and energy loss is in rixs.index.values.
"""

rixs = pd.read_csv(save_folder+'rixs_matrix.dat',comment='#',dtype=np.float64)
rixs.columns = pd.to_numeric(rixs.columns)

return rixs