mirror of https://gitlab.com/scemama/QCaml.git
54 lines
1.5 KiB
OCaml
54 lines
1.5 KiB
OCaml
type t =
|
|
{
|
|
elec_num : int;
|
|
mo_basis : MOBasis.t;
|
|
mo_class : MOClass.t;
|
|
spindets : Spindeterminant.t array;
|
|
}
|
|
|
|
|
|
let fci_of_mo_basis ?(frozen_core=true) mo_basis elec_num =
|
|
let mo_num = MOBasis.size mo_basis in
|
|
let ncore = (Nuclei.small_core @@ Simulation.nuclei @@ MOBasis.simulation mo_basis) / 2 in
|
|
let mo_class =
|
|
MOClass.of_list @@
|
|
if frozen_core then
|
|
List.concat [
|
|
Util.list_range 1 ncore
|
|
|> List.map (fun i -> MOClass.Core i) ;
|
|
Util.list_range (ncore+1) mo_num
|
|
|> List.map (fun i -> MOClass.Active i)
|
|
]
|
|
else
|
|
Util.list_range 1 mo_num
|
|
|> List.map (fun i -> MOClass.Active i)
|
|
in
|
|
let m l =
|
|
List.fold_left (fun accu i -> let j = i-1 in Z.(logor accu (shift_left one j))
|
|
) Z.zero l
|
|
in
|
|
let occ_mask = m (MOClass.core_mos mo_class)
|
|
and active_mask = m (MOClass.active_mos mo_class)
|
|
in
|
|
let neg_active_mask = Z.neg active_mask in
|
|
Format.printf "%a\n" Util.pp_bitstring occ_mask;
|
|
Format.printf "%a\n" Util.pp_bitstring active_mask;
|
|
Format.printf "%a\n" Util.pp_bitstring neg_active_mask;
|
|
let spindets =
|
|
Util.bit_permtutations elec_num mo_num
|
|
|> List.filter (fun b -> Z.logand neg_active_mask b = occ_mask)
|
|
|> List.map (fun b -> Spindeterminant.of_bitstring b)
|
|
|> Array.of_list
|
|
in
|
|
{ elec_num ; mo_basis ; mo_class ; spindets }
|
|
|
|
|
|
let pp_spindet_space ppf t =
|
|
Format.fprintf ppf "@[<v>[";
|
|
Array.iteri (fun i d -> Format.fprintf ppf "@[<h>@[%d@]@;@[%a@]@]@," i Spindeterminant.pp_spindet d) t.spindets;
|
|
Format.fprintf ppf "]@]"
|
|
|
|
|
|
|
|
|