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

$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 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

Edit conflict - other version:

$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

Edit conflict - your version:

$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

End of edit conflict

• -1.

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

.

.

.

Table 2: An example for levels found in NIST (seperate even and odd, sort by energy in NIST). Blanks within the term designation or configuration have to be removed.

Configuration | Term | J | Level

|

|

|

• | | |

3p6.3d6.4s2 | a 5D | 4 | 0

• | | 3 | 415.932 | | 2 | 704.004 | | 1 | 888.129 | | 0 | 978.072 | | |

3p6.3d7.(4F).4s | a 5F | 5 | 6928.266

• | | 4 | 7376.760 | | 3 | 7728.056 | | 2 | 7985.780 | | 1 | 8154.710 | | |

3p6.3d7.(4F).4s | a 3F | 4 | 11976.234

• | | 3 | 12560.930 | | 2 | 12968.549 | | |

3p6.3d7.(4P).4s | a 5P | 3 | 17550.175

• | | 2 | 17726.981 | | 1 | 17927.376 | | |

3p6.3d6.4s2 | a 3P2 | 2 | 18378.181

• | | 1 | 19552.473 | | 0 | 20037.813 | | |

3p6.3d6.(5D).4s.4p.(3P*) | z 7D* | 5 | 19350.892

• | | 4 | 19562.440 | | 3 | 19757.033 | | 2 | 19912.494 | | 1 | 20019.635 | | |

3p6.3d6.4s2 | a 3H | 6 | 19390.164

• | | 5 | 19621.005 | | 4 | 19788.245 | | |

3p6.3d6.4s2 | b 3F2 | 4 | 20641.109

• | | 3 | 20874.484 | | 2 | 21038.985

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

• Level => J => Kurucz Con&Term => NIST Configuration NIST Term

• 0.000 => 4.0 => 4s2 a5D => 3p6.3d6.4s2 a5D

• 415.933 => 3.0 => 4s2 a5D => 3p6.3d6.4s2 a5D 704.007 => 2.0 => 4s2 a5D => 3p6.3d6.4s2 a5D 888.132 => 1.0 => 4s2 a5D => 3p6.3d6.4s2 a5D 978.074 => 0.0 => 4s2 a5D => 3p6.3d6.4s2 a5D

• 6928.268 => 5.0 => (4F)4s a5F => 3p6.3d7.(4F).4s a5F 7376.764 => 4.0 => (4F)4s a5F => 3p6.3d7.(4F).4s a5F 7728.059 => 3.0 => (4F)4s a5F => 3p6Ion.3d7.(4F).4s a5F 7985.784 => 2.0 => (4F)4s a5F => 3p6.3d7.(4F).4s a5F 8154.713 => 1.0 => (4F)4s a5F => 3p6.3d7.(4F).4s a5F

• 11976.238 => 4.0 => (4F)4s a3F => 3p6.3d7.(4F).4s a3F 12560.933 => 3.0 => (4F)4s a3F => 3p6.3d7.(4F).4s a3F 12968.553 => 2.0 => (4F)4s a3F => 3p6.3d7.(4F).4s a3F 17550.180 => 3.0 => (4P)4s a5P => 3p6.3d7.(4P).4s a5P 17726.987 => 2.0 => (4P)4s a5P => 3p6.3d7.(4P).4s a5P 17927.381 => 1.0 => (4P)4s a5P => 3p6.3d7.(4P).4s a5P 18378.185 => 2.0 => 4s2 a3P => 3p6.3d6.4s2 a3P 19350.890 => 5.0 => 5Dsp3P z7D => 3p6.3d6.(5D).4s.4p.(3P*) z7D* 19390.167 => 6.0 => 4s2 a3H => 3p6.3d6.4s2 a3H 19552.477 => 1.0 => 4s2 a3P => 3p6.3d6.4s2 a3P 19562.438 => 4.0 => 5Dsp3P z7D => 3p6.3d6.(5D).4s.4p.(3P*) z7D* 19621.005 => 5.0 => 4s2 a3H => 3p6.3d6.4s2 a3H 19757.031 => 3.0 => 5Dsp3P z7D => 3p6.3d6.(5D).4s.4p.(3P*) z7D* 19788.250 => 4.0 => 4s2 a3H => 3p6.3d6.4s2 a3H 19912.494 => 2.0 => 5Dsp3P z7D => 3p6.3d6.(5D).4s.4p.(3P*) z7D* 20019.634 => 1.0 => 5Dsp3P z7D => 3p6.3d6.(5D).4s.4p.(3P*) z7D* 20037.815 => 0.0 => 4s2 a3P => 3p6.3d6.4s2 a3P 20641.109 => 4.0 => 4s2 b3F => 3p6.3d6.4s2 b3F 20874.481 => 3.0 => 4s2 b3F => 3p6.3d6.4s2 b3F 21038.986 => 2.0 => 4s2 b3F => 3p6.3d6.4s2 b3F

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

Kurucz

NIST

55632.021 2.5 3d7 4s(5F)4d e6H :: 55555.34 5/2 3p6.3d7.4s.(5F).4d e6H 55721.189 1.5 3d7 4s(5F)4d f4P :: 55721.01 3/2 3p6.3d7.4s.(5F).4d f6F 54791.088 4.5 3d7 4s(5F)5p 4G :: v4F* 55622.759 1.5 3d7 4s(5F)5p 4F :: v4F*

lines included in kur2dat file, but maybe not helpful (no data from NIST, no term from Kurucz)

56637.391 => 4.5 => 56637e => 3d8.(3F.)5d 56637e 56644.155 => 3.5 => 56644e => 3d8.(3F).5d 56644e 59020.985 => 2.5 => 59020o => unknown 59020o 59947.830 => 5.5 => 59947o => unknown 59947o

in NIST but not in Kurucz:

52915.92? 1/2 3p6.3d8.(3F).4d e4P 55223.14 7/2 3p6.3d7.4s.(5F).4d no term 56545.51? 5/2 3p6.3d8.(3P).5s g4P 57922.06 13/2 3p6.3d8.(3P).5s g4H 53463.10 7/2 22* 55314.04? 7/2 v4F* 55684.7 5/2

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