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DEHam
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Updated README.md with the full file format.

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v1j4y 2020-03-12 21:52:28 +01:00
parent b5393e29ee
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1 changed files with 18 additions and 2 deletions
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README.md
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@ -53,8 +53,24 @@ true # Restrict the hole to the 1'st (i.e. half of natom) Family of states.
.1430,-0.20,0.0000 # The three types of links this line gives J, K
.1430,-0.20,0.0000 #
-1.00,0.0,0.00 # This line gives t
1 # Currently unused (Perhaps can be used for potential energy per site in the future.)
1 # The total number of roots
0.,0.,0.,0.,0.,0.,0.,0. # Energy of each orbital
2 # The total number of roots
1 # I The position of the first
1 # I SBox
1 # I
1 # I
1 # II The positions of the second
1 # II SBox
1 # II
1 # II
1 # III
1 # III The positions of the third
1 # III SBox
1 # III
1 # positio of the hole
0 # fix the position of the first hole during the CI
0 # fix the position of the second hole during the CI
0 # Print the wavefunction. It is stored in the FIL666 file after the run
```
2. running DEHam