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Fixed Huckel guess

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This commit is contained in:
Anthony Scemama 2020-10-26 13:35:06 +01:00
parent 2a7a586c92
commit 74ae9acd1a
1 changed files with 4 additions and 9 deletions
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13
mo/lib/guess.ml
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@ -24,9 +24,7 @@ let huckel_guess ao_basis =
let eN_ints = Ao.Basis.eN_ints ao_basis let eN_ints = Ao.Basis.eN_ints ao_basis
and kin_ints = Ao.Basis.kin_ints ao_basis and kin_ints = Ao.Basis.kin_ints ao_basis
in in
let m_F = let m_F = Matrix.add eN_ints kin_ints in
Matrix.add eN_ints kin_ints
in
let ao_num = Ao.Basis.size ao_basis let ao_num = Ao.Basis.size ao_basis
and overlap = Ao.Basis.overlap ao_basis and overlap = Ao.Basis.overlap ao_basis
in in
@ -35,14 +33,11 @@ let huckel_guess ao_basis =
function function
| 0 -> invalid_arg "Huckel guess needs a non-zero number of occupied MOs." | 0 -> invalid_arg "Huckel guess needs a non-zero number of occupied MOs."
| _nocc -> | _nocc ->
Matrix.init_cols ao_num ao_num (fun i j -> Matrix.init_cols ao_num ao_num (fun i j ->
if (i<>j) then if (i<>j) then
if (diag%.(i) +. diag%.(j)) < 0. then c *. (overlap%:(i,j)) *. (diag%.(i) +. diag%.(j))
c *. (overlap%:(i,j)) *. (diag%.(i) +. diag%.(j)) +. m_F%:(i,j) (*TODO Pseudo *)
else
m_F%:(i,j) (*TODO Pseudo *)
else else
diag%.(i) diag%.(i)
) )