esta.qeBag.pspot_core_states
¶
id_orb2_indx(id_orb)
¶
change atomic orbital id name to id number
input: string: e.g. S, P, D, and F output: scalar: e.g 0, 1, 2, and 3
read_UPF_xml(filename, index=-1)
¶
Parse pseudo core states from UPF xml; UPF version="2.0.1"
Input:
string: UPF file for a specific atom; e.g: Ni.pbe-n-rrkjus_psl.1.0.0.UPF
Returns:
string: file containing core states needed for XAS spectra