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https://github.com/LCPQ/quantum_package
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Errors in QPtypes
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@ -31,22 +31,7 @@ let build_mask from upto n_int =
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type t =
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| Core
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| Inactive
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| Active
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| Virtual
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| Deleted
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| None
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let t_to_string = function
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| Core -> "core"
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| Inactive -> "inactive"
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| Active -> "active"
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| Virtual -> "virtual"
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| Deleted -> "deleted"
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| None -> assert false
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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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@ -71,26 +56,34 @@ let set ~core ~inact ~act ~virt ~del =
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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) <- t ;
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| None -> mo_class.(i-1) <- Some t ;
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apply_class t tail;
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| x -> failwith
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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 (t_to_string x) (t_to_string t))
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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 Core x
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| MO_class.Inactive x -> apply_class Inactive x
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| MO_class.Active x -> apply_class Active x
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| MO_class.Virtual x -> apply_class Virtual x
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| MO_class.Deleted x -> apply_class Deleted x
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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 core = MO_class.create_core core in
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let inact = MO_class.create_inactive inact in
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let act = MO_class.create_active act in
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let virt = MO_class.create_virtual virt in
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let del = MO_class.create_deleted del 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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@ -98,6 +91,8 @@ let set ~core ~inact ~act ~virt ~del =
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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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@ -193,7 +188,18 @@ let set ~core ~inact ~act ~virt ~del =
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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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|> 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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@ -228,17 +234,17 @@ let get () =
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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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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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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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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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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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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 (Array.length data.Input_mo_basis.mo_class) (Array.to_list data.Input_mo_basis.mo_class)
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work 1 (Array.to_list data.Input_mo_basis.mo_class)
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@ -2,42 +2,52 @@ open Core.Std;;
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let input_data = "
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* Positive_float : float
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assert (x >= 0.) ;
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if not (x >= 0.) then
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raise (Invalid_argument (Printf.sprintf \"Positive_float : (x >= 0.) : x=%f\" x));
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* Strictly_positive_float : float
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assert (x > 0.) ;
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if not (x > 0.) then
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raise (Invalid_argument (Printf.sprintf \"Strictly_positive_float : (x > 0.) : x=%f\" x));
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* Negative_float : float
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assert (x <= 0.) ;
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if not (x <= 0.) then
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raise (Invalid_argument (Printf.sprintf \"Negative_float : (x <= 0.) : x=%f\" x));
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* Strictly_negative_float : float
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assert (x < 0.) ;
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if not (x < 0.) then
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raise (Invalid_argument (Printf.sprintf \"Strictly_negative_float : (x < 0.) : x=%f\" x));
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* Positive_int64 : int64
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assert (x >= 0L) ;
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if not (x >= 0L) then
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raise (Invalid_argument (Printf.sprintf \"Positive_int64 : (x >= 0L) : x=%s\" (Int64.to_string x)));
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* Positive_int : int
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assert (x >= 0) ;
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if not (x >= 0) then
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raise (Invalid_argument (Printf.sprintf \"Positive_int : (x >= 0) : x=%d\" x));
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* Strictly_positive_int : int
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assert (x > 0) ;
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if not (x > 0) then
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raise (Invalid_argument (Printf.sprintf \"Strictly_positive_int : (x > 0) : x=%d\" x));
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* Negative_int : int
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assert (x <= 0) ;
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if not (x <= 0) then
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raise (Invalid_argument (Printf.sprintf \"Negative_int : (x <= 0) : x=%d\" x));
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* Det_coef : float
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assert (x >= -1.) ;
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assert (x <= 1.) ;
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if (x < -1.) || (x > 1.) then
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raise (Invalid_argument (Printf.sprintf \"Det_coef : (-1. <= x <= 1.) : x=%f\" x));
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* Normalized_float : float
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assert (x <= 1.) ;
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assert (x >= 0.) ;
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if (x < 0.) || (x > 1.) then
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raise (Invalid_argument (Printf.sprintf \"Normalized_float : (0. <= x <= 1.) : x=%f\" x));
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* Strictly_negative_int : int
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assert (x < 0) ;
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if not (x < 0) then
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raise (Invalid_argument (Printf.sprintf \"Strictly_negative_int : (x < 0) : x=%d\" x));
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* Non_empty_string : string
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assert (x <> \"\") ;
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if (x = \"\") then
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raise (Invalid_argument \"Non_empty_string\");
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* Det_number_max : int
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@ -53,13 +63,13 @@ let input_data = "
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* Bit_kind_size : int
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begin match x with
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| 8 | 16 | 32 | 64 -> ()
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| _ -> raise (Failure \"Bit_kind_size should be (8|16|32|64).\")
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| _ -> raise (Invalid_argument \"Bit_kind_size should be (8|16|32|64).\")
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end;
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* Bit_kind : int
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begin match x with
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| 1 | 2 | 4 | 8 -> ()
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| _ -> raise (Failure \"Bit_kind should be (1|2|4|8).\")
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| _ -> raise (Invalid_argument \"Bit_kind should be (1|2|4|8).\")
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end;
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* Bitmask_number : int
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@ -68,12 +78,14 @@ let input_data = "
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* MO_coef : float
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* MO_occ : float
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assert (x >= 0.);
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if (x < 0.) || (x > 2.) then
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raise (Invalid_argument (Printf.sprintf \"MO_occ : (0. <= x <= 2.) : x=%f\" x));
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* AO_coef : float
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* AO_expo : float
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assert (x >= 0.) ;
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if (x < 0.) then
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raise (Invalid_argument (Printf.sprintf \"AO_expo : (x >= 0.) : x=%f\" x));
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* AO_prim_number : int
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assert (x > 0) ;
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@ -165,7 +177,7 @@ end = struct
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match (String.lowercase s) with
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| \"huckel\" -> Huckel
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| \"hcore\" -> HCore
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| _ -> failwith (\"Wrong Guess type : \"^s)
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| _ -> raise (Invalid_argument (\"Wrong Guess type : \"^s))
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end
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@ -189,7 +201,7 @@ end = struct
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| \"read\" -> Read
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| \"write\" -> Write
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| \"none\" -> None
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| _ -> failwith (\"Wrong IO type : \"^s)
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| _ -> raise (Invalid_argument (\"Wrong IO type : \"^s))
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end
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"
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@ -267,7 +279,9 @@ end = struct
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begin
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match max with
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| %s -> ()
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| i -> assert ( x <= i )
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| i ->
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if ( x > i ) then
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raise (Invalid_argument (Printf.sprintf \"%s: %%s\" (%s.to_string x) ))
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end ;
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x
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end
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@ -296,7 +310,7 @@ let parse_input_ezfio input=
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in
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Printf.sprintf ezfio_template
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name typ typ typ typ typ typ typ typ (String.capitalize typ)
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ezfio_func ezfio_func max min typ typ max msg min
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ezfio_func ezfio_func max min typ typ max msg min name (String.capitalize typ)
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end
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| _ -> failwith "Error in input_ezfio"
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in
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