mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-12-22 20:33:36 +01:00
74 lines
1.7 KiB
OCaml
74 lines
1.7 KiB
OCaml
type mo_class =
|
|
| Core of int (* Always doubly occupied *)
|
|
| Inactive of int (* With 0,1 or 2 holes *)
|
|
| Active of int (* With 0,1 or 2 holes or particles *)
|
|
| Virtual of int (* With 0,1 or 2 particles *)
|
|
| Deleted of int (* Always unoccupied *)
|
|
|
|
type t = mo_class list
|
|
|
|
|
|
let pp_mo_occ ppf = function
|
|
| Core i -> Format.fprintf ppf "@[Core %d@]" i
|
|
| Inactive i -> Format.fprintf ppf "@[Inactive %d@]" i
|
|
| Active i -> Format.fprintf ppf "@[Active %d@]" i
|
|
| Virtual i -> Format.fprintf ppf "@[Virtual %d@]" i
|
|
| Deleted i -> Format.fprintf ppf "@[Deleted %d@]" i
|
|
|
|
|
|
|
|
let of_list t = t
|
|
|
|
let core_mos t =
|
|
List.map (fun x ->
|
|
match x with
|
|
| Core i -> Some i
|
|
| _ -> None) t
|
|
|> Util.list_some
|
|
|
|
let inactive_mos t =
|
|
List.map (fun x ->
|
|
match x with
|
|
| Inactive i -> Some i
|
|
| _ -> None ) t
|
|
|> Util.list_some
|
|
|
|
let active_mos t =
|
|
List.map (fun x ->
|
|
match x with
|
|
| Active i -> Some i
|
|
| _ -> None ) t
|
|
|> Util.list_some
|
|
|
|
let virtual_mos t =
|
|
List.map (fun x ->
|
|
match x with
|
|
| Virtual i -> Some i
|
|
| _ -> None ) t
|
|
|> Util.list_some
|
|
|
|
let deleted_mos t =
|
|
List.map (fun x ->
|
|
match x with
|
|
| Deleted i -> Some i
|
|
| _ -> None ) t
|
|
|> Util.list_some
|
|
|
|
|
|
let fci ?(frozen_core=true) mo_basis =
|
|
let mo_num = MOBasis.size mo_basis in
|
|
let ncore = (Nuclei.small_core @@ Simulation.nuclei @@ MOBasis.simulation mo_basis) / 2 in
|
|
of_list (
|
|
if frozen_core then
|
|
List.concat [
|
|
Util.list_range 1 ncore
|
|
|> List.map (fun i -> Core i) ;
|
|
Util.list_range (ncore+1) mo_num
|
|
|> List.map (fun i -> Active i)
|
|
]
|
|
else
|
|
Util.list_range 1 mo_num
|
|
|> List.map (fun i -> Active i)
|
|
)
|
|
|