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).

$SET2300
$SET VERIFY=NOIMAGE
$ASSIGN B2300E.PUN FOR007
$ASSIGN POOLG:H2300E.HAM FOR001
$ASSIGN B2300E.EIG FOR003
$ASSIGN POOL2:B2300E15 FOR015
.
.
.
d4 4d     d4 5d     d4 6d     d4 7d     d4 8d     d4 9d     d2s2 4d   d2s2 5d
d2s2 6d   d2s2 7d   d2s2 8d   d2s2 9d   d3 4s5g   d3 4s6g   d3 4s7g   d3 4s8g
d3 4s9g   d4 5g     d4 6g     d4 7g     d4 8g     d4 9g     d3 4s7i   d3 4s8i
d3 4s9i   d4 7i     d4 8i     d4 9i     d3 4s9l   d4 9l     d3 4p2
  -1.
0  0.5      2112.28    3.33847   3d4(5D)4s a6D            (5D)4s a6D
0  0.5      8413.00    0.00      3d4(5D)4s a4D            (5D)4s a4D
0  0.5      9544.63    2.59      3d3 4s2 a4P              d3s2 a4P
   0.5     13810.94    0.64      3d3 4s2 a2P              d3s2 a2P
0  0.5     15078.39    2.60      3d4(3P2)4s b4P           3P2)4s b4P
0  0.5     18805.06    0.67      3d4(3P2)4s b2P           3P2)4s b2P
0  0.5     20830.34    0.10      3d4(3D)4s b4D            (3D)4s b4D
1  0.5
   0.5     31764.97              3d4(3P)4s 4P             (3P)4s 4P
   0.5     33484.36              3d5 4P                   d5 4P
0  0.5     34329.05              3d5 c4D                  d5 c4D
1  0.5
0  0.5     37116.68    3.08      3d4(5D)5s e6D            (5D)5s e6D
0  0.5     37375.18   -0.72      3d3 4s(5F)5s e6F         4s5s e6F
.
.
.
0 -1.0
0 -1.0
0 -1.0
 3242      78.0
   1    1  EAV        17503.6   15.3       0.0             0.000  0 19223.000  0
   2    1  F2(11)     51075.1   61.7   67645.0             0.751  0     0.000  0
   3    1  F4(11)     28404.8   75.0   41828.2             0.673  0     0.000  0
   4    1  ALPHA         33.7    7.4       0.0             1.000  0     0.000  0
   5    1  BETA        1252.0    0.0       0.0 FIXED       0.000  0     0.000  0
.
.
.

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