From fe70ca64c041942569efcdec6260ad03c515762f Mon Sep 17 00:00:00 2001 From: v1j4y Date: Thu, 12 Mar 2020 21:52:28 +0100 Subject: [PATCH] Updated README.md with the full file format. --- README.md | 20 ++++++++++++++++++-- 1 file changed, 18 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 8e979d6..838fcf6 100644 --- a/README.md +++ b/README.md @@ -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