How to change configuration and term designation from Kurucz to NIST format

write file according to fe1_kur2vald.dat (see Tab.3)

so it can be used by gfSPECIES.format (e.g. gf26.format) and vald3_ascii2bin.pro

Table 1: A standard Kurucz file has more or less this format.

(*.out and *.log has different header than this *.com file).

table1

Table 2: An example for levels found in NIST

(seperate even and odd, sort by energy in NIST)

table2

Table 3: example for a *kur2vald.dat file (in this case fe1_kur2vald.dat)

table3

It is adviseable to so sort after deleting the header and the tail,which facilitates erasing empty lines. Afterwards the 1st and 4th column can be deleted, which is already done in the aelSPECIES.dat files. J, level, and the 6th column plus NIST configuration (=Kurucz with dots and term in sepearted column) is needed for the conversion files. Column 5 is more detailed than 6 (though not necessarily complete), hence it should be used if there is no data in NIST.

A *.log file (see Table 4) should be produced to note any inconsistencies:

• -Energies from Kurucz and NIST differ by more than ~1 (usually they differ by up to ~0.2 or a lot more).
• -Data from NIST can not be found in Kurucz.
• -Terms or configurations from Kurucz and NIST differ.
• -Something weird is written in the Kurucz file instead of the term or configuration.

Table 4: Example for a *.log file

table4

How to actually convert the files:

save conversion file as species_kur2vald.dat (e.g. fe2_kur2vald.dat) in ~vald/KURUCZ/

use gf*.lines for predicted and gfemq*.pos for observed + change line 46/48 in gf*.format

e.g.: .r vald3_ascii2bin

• vald3_ascii2bin,'gf2601.lines','gf2601.bin',form='gf2601.format';,/debug