diff --git a/README.md b/README.md index df2a7b8..8e979d6 100644 --- a/README.md +++ b/README.md @@ -41,10 +41,9 @@ _Using DEHam_ as explained below in a sample inputfile: ```python -140 # The total number of determinants (Ndet) -7 # The number of orbitals (total) -1 # The largest number of non-zero elements per row (Multiple of Ndet) -2 # The total number of processors used in parallel (Multiple of Ndet) +8 # The number of orbitals (total) +140 # The largest number of non-zero elements per row (Multiple of Ndet) +1 # The total number of processors used in parallel (Multiple of Ndet) 1 # The number of holes 0 # The isz (ms-1/2) value true # Restrict the hole to the 1'st (i.e. half of natom) Family of states. *false* for no restrictions @@ -54,6 +53,8 @@ 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 ``` 2. running DEHam diff --git a/examples/small.inp b/examples/small.inp index 4c0c4ae..8e1a91e 100644 --- a/examples/small.inp +++ b/examples/small.inp @@ -11,4 +11,4 @@ true .1430,-0.20,0.0000 -1.00,0.0,0.00 1 -1 +2