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Optimizations in localization

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This commit is contained in:
Anthony Scemama 2020-07-09 23:25:38 +02:00
parent 16658180f3
commit 158d149036
3 changed files with 231 additions and 231 deletions
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5
Basis/Multipole.ml
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@ -21,6 +21,7 @@ let matrix_z t = t.(2)
let matrix_x2 t = t.(3)
let matrix_y2 t = t.(4)
let matrix_z2 t = t.(5)
let matrix_r2 t = Mat.add t.(3) @@ Mat.add t.(4) t.(5)
let matrix_xy t = t.(6)
let matrix_yz t = t.(7)
let matrix_zx t = t.(8)
@ -215,8 +216,8 @@ let of_basis basis =
done;
done;
done;
for k=0 to 14 do
Mat.detri result.(k);
for k=0 to Array.length result - 1 do
Mat.detri result.(k)
done;
result

3
Basis/Multipole.mli
View File

@ -31,6 +31,9 @@ val matrix_y2 : t -> Mat.t
val matrix_z2 : t -> Mat.t
(** {% $$ \langle \chi_i | z^2 | \chi_j \rangle $$ %} *)
val matrix_r2 : t -> Mat.t
(** {% $$ \langle \chi_i | r^2 | \chi_j \rangle $$ %} *)
val matrix_x3 : t -> Mat.t
(** {% $$ \langle \chi_i | x^3 | \chi_j \rangle $$ %} *)

26
MOBasis/Localisation.ml
View File

@ -361,10 +361,14 @@ let localize mo_basis =
then 0.
else if i = j2 && j=2
then 0.
else if +. 0.25 *. atan2 m_b12.{i,j} m_a12.{i,j} >= 0.
then pi /. 4. -. 0.25 *. atan2 m_b12.{i,j} m_a12.{i,j}
else -. pi /. 4. -. 0.25 *. atan2 m_b12.{i,j} m_a12.{i,j}),
Vec.sum(Vec.init n_mo ( fun i -> (phi_x_phi.{i,i})**2. +. (phi_y_phi.{i,i})**2. +. (phi_z_phi.{i,i})**2.)))
else
let x = atan2 m_b12.{i,j} m_a12.{i,j} in
if x >= 0. then 0.25 *. (pi -. x)
else -. 0.25 *. (pi +. x)
),
Vec.sum @@
Vec.init n_mo ( fun i ->
(phi_x_phi.{i,i})**2. +. (phi_y_phi.{i,i})**2. +. (phi_z_phi.{i,i})**2.))
in
(* Function to compute the new angle after rotation between the 2 orbitals j1 and j2, by the Boys localization *)
@ -386,16 +390,8 @@ let localize mo_basis =
Multipole.matrix_z multipoles
|> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:m_C
in
let phi_x2_phi =
Multipole.matrix_x2 multipoles
|> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:m_C
in
let phi_y2_phi =
Multipole.matrix_y2 multipoles
|> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:m_C
in
let phi_z2_phi =
Multipole.matrix_z2 multipoles
let phi_r2_phi =
Multipole.matrix_r2 multipoles
|> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:m_C
in
@ -423,7 +419,7 @@ let localize mo_basis =
else +. 0.25 *. atan2 m_gamma.{i,j} m_beta.{i,j})
in
let m_critere_B = Vec.init n_mo (fun i ->
phi_x2_phi.{i,i} -. phi_x_phi.{i,i}**2. +. phi_y2_phi.{i,i} -. phi_y_phi.{i,i}**2. +. phi_z2_phi.{i,i} -. phi_z_phi.{i,i}**2.)
phi_r2_phi.{i,i} -. phi_x_phi.{i,i}**2. -. phi_y_phi.{i,i}**2. -. phi_z_phi.{i,i}**2.)
in m_theta, Vec.sum( m_critere_B)
in