LCPQ/QCaml
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Fixed expo_s and gamma

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This commit is contained in:
Anthony Scemama 2019-03-25 15:47:44 +01:00
parent 7fbab4236f
commit e63bec19d1
2 changed files with 5 additions and 5 deletions
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2
Basis/F12.ml
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@ -21,7 +21,7 @@ type gaussian_geminal =
coef_g : coef_g :
*) *)
(** Exponent of the geminal *) (** Exponent of the geminal *)
let expo_s = 0.6 let expo_s = 1.0
(** Slater geminal *) (** Slater geminal *)

8
CI/F12CI.ml
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@ -86,7 +86,7 @@ let is_internal det_space =
Z.logand aux_mask beta = Z.zero Z.logand aux_mask beta = Z.zero
let dressing_vector gamma aux_basis f12_amplitudes ci = let dressing_vector gamma ~frozen_core aux_basis f12_amplitudes ci =
(* (*
let i_o1_alfa = h_ij aux_basis in let i_o1_alfa = h_ij aux_basis in
@ -113,7 +113,7 @@ let dressing_vector gamma aux_basis f12_amplitudes ci =
*) *)
let out_dets = let out_dets =
DeterminantSpace.fci_of_mo_basis ~frozen_core:false aux_basis DeterminantSpace.fci_of_mo_basis ~frozen_core aux_basis
|> DeterminantSpace.determinants_array |> DeterminantSpace.determinants_array
|> Array.to_list |> Array.to_list
|> List.filter (fun i -> not (is_internal ci.CI.det_space i)) |> List.filter (fun i -> not (is_internal ci.CI.det_space i))
@ -189,7 +189,7 @@ let dressing_vector gamma aux_basis f12_amplitudes ci =
let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filename () = let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filename () =
let gamma = 1.0 in let gamma = 0.5 in
let mo_num = MOBasis.size mo_basis in let mo_num = MOBasis.size mo_basis in
@ -261,7 +261,7 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen
let rec iteration ?(state=1) psi = let rec iteration ?(state=1) psi =
let delta = let delta =
dressing_vector gamma aux_basis (f12_amplitudes psi) ci dressing_vector gamma ~frozen_core aux_basis (f12_amplitudes psi) ci
in in
let f = 1.0 /. psi.{1,1} in let f = 1.0 /. psi.{1,1} in