LUPINP

esta.grrmBag.LUPINP

get xxx_LUPINP.log file from pos and label variables data

get_LUPINP(atm_pos, label, name_outfile=None)

get xxx_LUPINP.log file from pos and label variables data

input:
        atm_pos: array of shape (no_of_atomic_strs, natoms, 3 )
        label: list of shape (no_of_atomic_sts, natoms)
        name_outfile: prefic of name of the output file, optional

output: 
        output "name_outfile"+'_LUPINP.log' file to be used as an initial path 
                for the LUP calculation

---exampe of XXX_LUPINP.log file: ------------

NODE 0:

O 5.490527361273 -7.301039647118 -6.111826190422 H 5.733518415093 -6.371725434573 -5.886303868739 H 5.483149357281 -6.641347567148 -3.750888719682

NODE 1:

O 5.539350619528 -7.324436803847 -6.035948874142 H 5.785226928656 -6.401397049756 -5.821165568507 H 5.502797674893 -6.666317168224 -3.712799145260

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