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