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Fixed variance /(n-1)

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Anthony Scemama 2020-07-10 01:16:36 +02:00
parent 152ffee402
commit db658c2d9d
1 changed files with 8 additions and 8 deletions
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16
MOBasis/Localisation.ml
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@ -1241,24 +1241,24 @@ let localize mo_basis =
else else
(let multipoles = AOBasis.multipole ao_basis in (let multipoles = AOBasis.multipole ao_basis in
let n_mo = Mat.dim2 mat in let n_mo = Mat.dim2 mat in
let phi_x_phi = let x =
Multipole.matrix_x multipoles Multipole.matrix_x multipoles
|> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:mat |> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:mat
in in
let phi_y_phi = let y =
Multipole.matrix_y multipoles Multipole.matrix_y multipoles
|> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:mat |> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:mat
in in
let phi_z_phi = let z =
Multipole.matrix_z multipoles Multipole.matrix_z multipoles
|> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:mat |> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:mat
in in
let phi_r2_phi = let r2 =
Multipole.matrix_r2 multipoles Multipole.matrix_r2 multipoles
|> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:mat |> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:mat
in in
Vec.init n_mo (fun i -> Vec.init n_mo (fun i ->
phi_r2_phi.{i,i} -. phi_x_phi.{i,i}**2. -. phi_y_phi.{i,i}**2. -. phi_z_phi.{i,i}**2.)) r2.{i,i} -. x.{i,i}*.x.{i,i} -. y.{i,i}*.y.{i,i} -. z.{i,i}*.z.{i,i}))
in in
(* Sorting function *) (* Sorting function *)
@ -1300,15 +1300,15 @@ let localize mo_basis =
(* Function to compute the variance *) (* Function to compute the variance *)
let f_variance mat = let f_variance mat =
if (Vec.dim (distrib mat)) = 0 if (Vec.dim (distrib mat)) <= 1
then 0. then 0.
else Vec.sum(Vec.init (Vec.dim (distrib mat)) (fun i -> else Vec.sum(Vec.init (Vec.dim (distrib mat)) (fun i ->
((distrib mat).{i}-. (f_average mat))**2.)) /. float_of_int(Vec.dim (distrib mat)) ((distrib mat).{i}-. (f_average mat))**2.)) /. float_of_int(Vec.dim (distrib mat) - 1)
in in
(* Function to compute the standard deviation *) (* Function to compute the standard deviation *)
let f_stand_dev mat = let f_stand_dev mat =
if (Vec.dim (distrib mat)) = 0 if (Vec.dim (distrib mat)) <= 1
then 0. then 0.
else sqrt(abs_float(f_variance mat)) else sqrt(abs_float(f_variance mat))
in in