mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-07 22:53:41 +01:00
45 lines
1.3 KiB
OCaml
45 lines
1.3 KiB
OCaml
type t =
|
|
{
|
|
elec_num : int;
|
|
mo_basis : MOBasis.t;
|
|
mo_class : MOClass.t;
|
|
spin_determinants : Spindeterminant.t array;
|
|
}
|
|
|
|
|
|
let spin_determinants t = t.spin_determinants
|
|
let elec_num t = t.elec_num
|
|
let mo_basis t = t.mo_basis
|
|
let mo_class t = t.mo_class
|
|
let size t = Array.length t.spin_determinants
|
|
|
|
let fci_of_mo_basis ?(frozen_core=true) mo_basis elec_num =
|
|
let mo_num = MOBasis.size mo_basis in
|
|
let mo_class = MOClass.fci ~frozen_core mo_basis 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.lognot active_mask in
|
|
let spin_determinants =
|
|
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 ; spin_determinants }
|
|
|
|
|
|
let pp_spindet_space ppf t =
|
|
Format.fprintf ppf "@[<v 2>[ ";
|
|
Array.iteri (fun i d -> Format.fprintf ppf "@[<v>@[%8d@] @[%a@]@]@;" i
|
|
(Spindeterminant.pp_spindet (MOBasis.size (mo_basis t))) d) (spin_determinants t) ;
|
|
Format.fprintf ppf "]@]"
|
|
|
|
|
|
|
|
|