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Updated readme.

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vijay gopal chilkuri 2020-03-05 15:30:27 +01:00
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9
README.md
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@ -41,10 +41,9 @@ _Using DEHam_
as explained below in a sample inputfile: as explained below in a sample inputfile:
```python ```python
140 # The total number of determinants (Ndet) 8 # The number of orbitals (total)
7 # The number of orbitals (total) 140 # The largest number of non-zero elements per row (Multiple of Ndet)
1 # The largest number of non-zero elements per row (Multiple of Ndet) 1 # The total number of processors used in parallel (Multiple of Ndet)
2 # The total number of processors used in parallel (Multiple of Ndet)
1 # The number of holes 1 # The number of holes
0 # The isz (ms-1/2) value 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 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 # The three types of links this line gives J, K
.1430,-0.20,0.0000 # .1430,-0.20,0.0000 #
-1.00,0.0,0.00 # This line gives t -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 2. running DEHam

2
examples/small.inp
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@ -11,4 +11,4 @@ true
.1430,-0.20,0.0000 .1430,-0.20,0.0000
-1.00,0.0,0.00 -1.00,0.0,0.00
1 1
1 2