determinants and/or CSF file
The determinant file is automatically obtained from the trex2champ.py converter. Note that the trex2champ.py can also provide CSF and CSF map information if the corresponding GAMESS output file is provided with --gamess option.
It is possible to specify only the determinant part in the .det file.
The below is a typical file.
# Determinants, CSF, and CSF mapping from the GAMESS output / TREXIO file.
# Converted from the trexio file using trex2champ converter https://github.com/TREX-CoE/trexio_tools
determinants 36 1
-0.92276500 0.08745570 0.08745570 -0.03455773 -0.03455773 0.15892000 -0.00958342 -0.00958342 0.03141700 0.06827967 0.06827967 -0.02315988 -0.02315988 0.01639443 -0.00751472 0.00887972 0.00887972 -0.00751472 0.01639443 0.14336029 0.14336029 -0.06358518 -0.06358518 -0.00177625 -0.00177625 -0.01588657 -0.01588657 0.16425900 0.02504927 0.02504927 0.11380000 0.00560594 0.00560594 0.01069429 0.01069429 -0.04482000
1 2 3 4 5 6 7 8 9 10 11 1 2 3 4 5 6 7 8 9 10 11
1 2 3 4 5 6 7 8 9 10 11 1 2 3 4 5 6 7 8 9 10 13
1 2 3 4 5 6 7 8 9 10 13 1 2 3 4 5 6 7 8 9 10 11
1 2 3 4 5 6 7 8 9 10 11 1 2 3 4 5 6 7 8 9 11 13
1 2 3 4 5 6 7 8 9 11 13 1 2 3 4 5 6 7 8 9 10 11
1 2 3 4 5 6 7 8 9 10 13 1 2 3 4 5 6 7 8 9 10 13
1 2 3 4 5 6 7 8 9 10 13 1 2 3 4 5 6 7 8 9 11 13
1 2 3 4 5 6 7 8 9 11 13 1 2 3 4 5 6 7 8 9 10 13
1 2 3 4 5 6 7 8 9 11 13 1 2 3 4 5 6 7 8 9 11 13
1 2 3 4 5 6 7 8 9 10 11 1 2 3 4 5 6 7 8 9 10 12
1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 10 11
1 2 3 4 5 6 7 8 9 10 11 1 2 3 4 5 6 7 8 9 11 12
1 2 3 4 5 6 7 8 9 11 12 1 2 3 4 5 6 7 8 9 10 11
1 2 3 4 5 6 7 8 9 10 11 1 2 3 4 5 6 7 8 9 12 13
1 2 3 4 5 6 7 8 9 10 13 1 2 3 4 5 6 7 8 9 11 12
1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 11 13
1 2 3 4 5 6 7 8 9 11 13 1 2 3 4 5 6 7 8 9 10 12
1 2 3 4 5 6 7 8 9 11 12 1 2 3 4 5 6 7 8 9 10 13
1 2 3 4 5 6 7 8 9 12 13 1 2 3 4 5 6 7 8 9 10 11
1 2 3 4 5 6 7 8 9 10 13 1 2 3 4 5 6 7 8 9 10 12
1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 10 13
1 2 3 4 5 6 7 8 9 11 13 1 2 3 4 5 6 7 8 9 11 12
1 2 3 4 5 6 7 8 9 11 12 1 2 3 4 5 6 7 8 9 11 13
1 2 3 4 5 6 7 8 9 10 13 1 2 3 4 5 6 7 8 9 12 13
1 2 3 4 5 6 7 8 9 12 13 1 2 3 4 5 6 7 8 9 10 13
1 2 3 4 5 6 7 8 9 11 13 1 2 3 4 5 6 7 8 9 12 13
1 2 3 4 5 6 7 8 9 12 13 1 2 3 4 5 6 7 8 9 11 13
1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 10 12
1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 11 12
1 2 3 4 5 6 7 8 9 11 12 1 2 3 4 5 6 7 8 9 10 12
1 2 3 4 5 6 7 8 9 11 12 1 2 3 4 5 6 7 8 9 11 12
1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 12 13
1 2 3 4 5 6 7 8 9 12 13 1 2 3 4 5 6 7 8 9 10 12
1 2 3 4 5 6 7 8 9 11 12 1 2 3 4 5 6 7 8 9 12 13
1 2 3 4 5 6 7 8 9 12 13 1 2 3 4 5 6 7 8 9 11 12
1 2 3 4 5 6 7 8 9 12 13 1 2 3 4 5 6 7 8 9 12 13
end
csf 20 2
0.92276500 -0.12368100 0.04887200 -0.15892000 0.01355300 -0.03141700 -0.09656200 0.03275300 0.02839600 -0.20274200 -0.00136500 0.08992300 -0.00251200 -0.02246700 -0.16425900 -0.03542500 -0.11380000 0.00792800 0.01512400 0.04482000
0.13390600 -0.08999000 -0.04327600 0.07929200 0.06217900 -0.00658100 0.96025800 -0.00444100 0.01898800 0.15434900 -0.04594200 -0.01868700 0.00187600 0.04520300 -0.06578900 -0.04536600 0.04834200 -0.00269300 -0.04316900 -0.02239200
end
csfmap
20 36 40
1
1 -1.000000
2
2 -0.707107
3 -0.707107
2
4 -0.707107
5 -0.707107
1
6 -1.000000
2
7 -0.707107
8 -0.707107
1
9 -1.000000
2
10 -0.707107
11 -0.707107
2
12 -0.707107
13 -0.707107
6
14 0.577350
15 -0.288675
16 0.288675
17 0.288675
18 -0.288675
19 0.577350
2
20 -0.707107
21 -0.707107
4
15 -0.500000
16 -0.500000
17 -0.500000
18 -0.500000
2
22 -0.707107
23 -0.707107
2
24 0.707107
25 0.707107
2
26 0.707107
27 0.707107
1
28 -1.000000
2
29 -0.707107
30 -0.707107
1
31 -1.000000
2
32 0.707107
33 0.707107
2
34 0.707107
35 0.707107
1
36 -1.000000
end