mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-09-27 20:11:23 +02:00
Fixed expo_s and gamma
This commit is contained in:
parent
7fbab4236f
commit
e63bec19d1
@ -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 *)
|
||||||
|
@ -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
|
||||||
|
Loading…
Reference in New Issue
Block a user