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Better guess
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@ -39,7 +39,7 @@ let huckel_guess ao_basis =
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Mat.init_cols ao_num ao_num (fun i j ->
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Mat.init_cols ao_num ao_num (fun i j ->
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if (i<>j) then
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if (i<>j) then
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if (diag.{i} +. diag.{j}) < 5. then
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if (diag.{i} +. diag.{j}) < 0. then
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c *. overlap.{i,j} *. (diag.{i} +. diag.{j}) +. m_F.{i,j} (*TODO Pseudo *)
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c *. overlap.{i,j} *. (diag.{i} +. diag.{j}) +. m_F.{i,j} (*TODO Pseudo *)
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else
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else
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m_F.{i,j} (*TODO Pseudo *)
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m_F.{i,j} (*TODO Pseudo *)
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