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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
quantum_package/ocaml/qp_set_mo_class.ml

261 lines
7.4 KiB
OCaml

open Qputils;;
open Qptypes;;
open Core.Std;;
(*
* Command-line arguments
* ----------------------
*)
let build_mask from upto n_int =
let from = MO_number.to_int from
and upto = MO_number.to_int upto
and n_int = N_int_number.to_int n_int
in
let rec build_mask bit = function
| 0 -> []
| i ->
if ( i = upto ) then
Bit.One::(build_mask Bit.One (i-1))
else if ( i = from ) then
Bit.One::(build_mask Bit.Zero (i-1))
else
bit::(build_mask bit (i-1))
in
let starting_bit =
if ( (upto >= n_int*64) || (upto < 0) ) then Bit.One
else Bit.Zero
in
build_mask starting_bit (n_int*64)
|> List.rev
;;
type t =
| Core
| Inactive
| Active
| Virtual
| Deleted
| None
;;
let t_to_string = function
| Core -> "core"
| Inactive -> "inactive"
| Active -> "active"
| Virtual -> "virtual"
| Deleted -> "deleted"
| None -> assert false
;;
let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_filename =
Ezfio.set_file ezfio_filename ;
if not (Ezfio.has_mo_basis_mo_tot_num ()) then
failwith "mo_basis/mo_tot_num not found" ;
let mo_tot_num = Ezfio.get_mo_basis_mo_tot_num () in
let n_int =
try N_int_number.of_int (Ezfio.get_determinants_n_int ())
with _ -> Bitlist.n_int_of_mo_tot_num mo_tot_num
in
let mo_class = Array.init mo_tot_num ~f:(fun i -> None) in
(* Check input data *)
let apply_class l =
let rec apply_class t = function
| [] -> ()
| k::tail -> let i = MO_number.to_int k in
begin
match mo_class.(i-1) with
| None -> mo_class.(i-1) <- t ;
apply_class t tail;
| x -> failwith
(Printf.sprintf "Orbital %d is defined both in the %s and %s spaces"
i (t_to_string x) (t_to_string t))
end
in
match l with
| MO_class.Core x -> apply_class Core x
| MO_class.Inactive x -> apply_class Inactive x
| MO_class.Active x -> apply_class Active x
| MO_class.Virtual x -> apply_class Virtual x
| MO_class.Deleted x -> apply_class Deleted x
in
let core = MO_class.create_core core in
let inact = MO_class.create_inactive inact in
let act = MO_class.create_active act in
let virt = MO_class.create_virtual virt in
let del = MO_class.create_deleted del in
apply_class core ;
apply_class inact ;
apply_class act ;
apply_class virt ;
apply_class del ;
for i=1 to (Array.length mo_class)
do
if (mo_class.(i-1) = None) then
failwith (Printf.sprintf "Orbital %d is not specified (mo_tot_num = %d)" i mo_tot_num)
done;
(* Debug output *)
MO_class.to_string core |> print_endline ;
MO_class.to_string inact |> print_endline ;
MO_class.to_string act |> print_endline ;
MO_class.to_string virt |> print_endline ;
MO_class.to_string del |> print_endline ;
(* Create masks *)
let ia = Excitation.create_single inact act
and aa = Excitation.create_single act act
and av = Excitation.create_single act virt
in
let single_excitations = [ ia ; aa ; av ]
|> List.map ~f:Excitation.(fun x ->
match x with
| Single (x,y) ->
( MO_class.to_bitlist n_int (Hole.to_mo_class x),
MO_class.to_bitlist n_int (Particle.to_mo_class y) )
| Double _ -> assert false
)
and double_excitations = [
Excitation.double_of_singles ia ia ;
Excitation.double_of_singles ia aa ;
Excitation.double_of_singles ia av ;
Excitation.double_of_singles aa aa ;
Excitation.double_of_singles aa av ;
Excitation.double_of_singles av av ]
|> List.map ~f:Excitation.(fun x ->
match x with
| Single _ -> assert false
| Double (x,y,z,t) ->
( MO_class.to_bitlist n_int (Hole.to_mo_class x),
MO_class.to_bitlist n_int (Particle.to_mo_class y) ,
MO_class.to_bitlist n_int (Hole.to_mo_class z),
MO_class.to_bitlist n_int (Particle.to_mo_class t) )
)
in
let extract_hole (h,_) = h
and extract_particle (_,p) = p
and extract_hole1 (h,_,_,_) = h
and extract_particle1 (_,p,_,_) = p
and extract_hole2 (_,_,h,_) = h
and extract_particle2 (_,_,_,p) = p
in
let result = [
List.map ~f:extract_hole single_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_particle single_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_hole1 double_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_particle1 double_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_hole2 double_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_particle2 double_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
]
in
List.iter ~f:(fun x-> print_endline (Bitlist.to_string x)) result;
(* Write masks *)
let result = List.map ~f:(fun x ->
let y = Bitlist.to_int64_list x in y@y )
result
|> List.concat
in
Ezfio.set_bitmasks_n_int (N_int_number.to_int n_int);
Ezfio.set_bitmasks_bit_kind 8;
Ezfio.set_bitmasks_n_mask_gen 1;
Ezfio.ezfio_array_of_list ~rank:4 ~dim:([| (N_int_number.to_int n_int) ; 2; 6; 1|]) ~data:result
|> Ezfio.set_bitmasks_generators ;
let result =
let open Excitation in
match aa with
| Double _ -> assert false
| Single (x,y) ->
( MO_class.to_bitlist n_int (Hole.to_mo_class x) ) @
( MO_class.to_bitlist n_int (Particle.to_mo_class y) )
|> Bitlist.to_int64_list
in
Ezfio.set_bitmasks_n_mask_cas 1;
Ezfio.ezfio_array_of_list ~rank:3 ~dim:([| (N_int_number.to_int n_int) ; 2; 1|]) ~data:result
|> Ezfio.set_bitmasks_cas;
;;
let ezfio_file =
let failure filename =
eprintf "'%s' is not an EZFIO file.\n%!" filename;
exit 1
in
Command.Spec.Arg_type.create
(fun filename ->
match Sys.is_directory filename with
| `Yes ->
begin
match Sys.is_file (filename ^ "/.version") with
| `Yes -> filename
| _ -> failure filename
end
| _ -> failure filename
)
;;
let default range =
let failure filename =
eprintf "'%s' is not a regular file.\n%!" filename;
exit 1
in
Command.Spec.Arg_type.create
(fun filename ->
match Sys.is_directory filename with
| `Yes ->
begin
match Sys.is_file (filename^"/.version") with
| `Yes -> filename
| _ -> failure filename
end
| _ -> failure filename
)
;;
let spec =
let open Command.Spec in
empty
+> flag "core" (optional string) ~doc:"range Range of core orbitals"
+> flag "inact" (optional string) ~doc:"range Range of inactive orbitals"
+> flag "act" (optional string) ~doc:"range Range of active orbitals"
+> flag "virt" (optional string) ~doc:"range Range of virtual orbitals"
+> flag "del" (optional string) ~doc:"range Range of deleted orbitals"
+> anon ("ezfio_filename" %: ezfio_file)
;;
let command =
Command.basic
~summary: "Quantum Package command"
~readme:(fun () ->
"Set the orbital classes in an EZFIO directory
The range of MOs has the form : \"[36-53,72-107,126-131]\"
")
spec
(fun core inact act virt del ezfio_filename () -> run ?core ?inact ?act ?virt ?del ezfio_filename )
;;
let () =
Command.run command