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Better guess

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Anthony Scemama 2019-03-05 01:12:13 +01:00
parent c9c039c2fe
commit aec8128889
1 changed files with 1 additions and 1 deletions
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SCF/Guess.ml
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@ -39,7 +39,7 @@ let huckel_guess ao_basis =
| nocc -> | nocc ->
Mat.init_cols ao_num ao_num (fun i j -> Mat.init_cols ao_num ao_num (fun i j ->
if (i<>j) then if (i<>j) then
if (diag.{i} +. diag.{j}) < 5. then if (diag.{i} +. diag.{j}) < 0. then
c *. overlap.{i,j} *. (diag.{i} +. diag.{j}) +. m_F.{i,j} (*TODO Pseudo *) c *. overlap.{i,j} *. (diag.{i} +. diag.{j}) +. m_F.{i,j} (*TODO Pseudo *)
else else
m_F.{i,j} (*TODO Pseudo *) m_F.{i,j} (*TODO Pseudo *)