mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-26 21:33:30 +01:00
306 lines
8.9 KiB
OCaml
306 lines
8.9 KiB
OCaml
open Qptypes
|
|
open Qputils
|
|
open Sexplib.Std
|
|
|
|
|
|
module Mo_basis : sig
|
|
type t =
|
|
{ mo_num : MO_number.t ;
|
|
mo_label : MO_label.t;
|
|
mo_class : MO_class.t array;
|
|
mo_occ : MO_occ.t array;
|
|
mo_coef : (MO_coef.t array) array;
|
|
ao_md5 : MD5.t;
|
|
} [@@deriving sexp]
|
|
val read : unit -> t option
|
|
val write : t -> unit
|
|
val reorder : t -> int array -> t
|
|
val to_string : t -> string
|
|
val to_rst : t -> Rst_string.t
|
|
end = struct
|
|
type t =
|
|
{ mo_num : MO_number.t ;
|
|
mo_label : MO_label.t;
|
|
mo_class : MO_class.t array;
|
|
mo_occ : MO_occ.t array;
|
|
mo_coef : (MO_coef.t array) array;
|
|
ao_md5 : MD5.t;
|
|
} [@@deriving sexp]
|
|
let get_default = Qpackage.get_ezfio_default "mo_basis"
|
|
|
|
let read_mo_label () =
|
|
if not (Ezfio.has_mo_basis_mo_label ()) then
|
|
Ezfio.set_mo_basis_mo_label "None"
|
|
;
|
|
Ezfio.get_mo_basis_mo_label ()
|
|
|> MO_label.of_string
|
|
|
|
|
|
let reorder b ordering =
|
|
{ b with mo_coef =
|
|
Array.map (fun mo ->
|
|
Array.init (Array.length mo)
|
|
(fun i -> mo.(ordering.(i)))
|
|
) b.mo_coef
|
|
}
|
|
|
|
let read_ao_md5 () =
|
|
let ao_md5 =
|
|
match (Input_ao_basis.Ao_basis.read ()) with
|
|
| None -> failwith "Unable to read AO basis"
|
|
| Some result -> Input_ao_basis.Ao_basis.to_md5 result
|
|
in
|
|
let result =
|
|
if not (Ezfio.has_mo_basis_ao_md5 ()) then
|
|
begin
|
|
MD5.to_string ao_md5
|
|
|> Ezfio.set_mo_basis_ao_md5
|
|
end;
|
|
Ezfio.get_mo_basis_ao_md5 ()
|
|
|> MD5.of_string
|
|
in
|
|
if (ao_md5 <> result) then
|
|
failwith "The current MOs don't correspond to the current AOs.";
|
|
result
|
|
|
|
|
|
let read_mo_num () =
|
|
let elec_alpha_num =
|
|
Ezfio.get_electrons_elec_alpha_num ()
|
|
in
|
|
let result =
|
|
Ezfio.get_mo_basis_mo_num ()
|
|
in
|
|
if result < elec_alpha_num then
|
|
failwith "More alpha electrons than MOs";
|
|
MO_number.of_int result
|
|
|
|
|
|
let read_mo_class () =
|
|
if not (Ezfio.has_mo_basis_mo_class ()) then
|
|
begin
|
|
let mo_num = MO_number.to_int (read_mo_num ()) in
|
|
let data =
|
|
Array.init mo_num (fun _ -> MO_class.(to_string (Active [])))
|
|
|> Array.to_list
|
|
in
|
|
Ezfio.ezfio_array_of_list ~rank:1
|
|
~dim:[| mo_num |] ~data:data
|
|
|> Ezfio.set_mo_basis_mo_class
|
|
end;
|
|
Ezfio.flattened_ezfio (Ezfio.get_mo_basis_mo_class () )
|
|
|> Array.map MO_class.of_string
|
|
|
|
|
|
let read_mo_occ () =
|
|
if not (Ezfio.has_mo_basis_mo_label ()) then
|
|
begin
|
|
let elec_alpha_num = Ezfio.get_electrons_elec_alpha_num ()
|
|
and elec_beta_num = Ezfio.get_electrons_elec_beta_num ()
|
|
and mo_num = MO_number.to_int (read_mo_num ()) in
|
|
let data = Array.init mo_num (fun i ->
|
|
if (i<elec_beta_num) then 2.
|
|
else if (i < elec_alpha_num) then 1.
|
|
else 0.) |> Array.to_list in
|
|
Ezfio.ezfio_array_of_list ~rank:1
|
|
~dim:[| mo_num |] ~data:data
|
|
|> Ezfio.set_mo_basis_mo_occ
|
|
end;
|
|
Ezfio.flattened_ezfio (Ezfio.get_mo_basis_mo_occ () )
|
|
|> Array.map MO_occ.of_float
|
|
|
|
|
|
let read_mo_coef () =
|
|
let a = Ezfio.get_mo_basis_mo_coef ()
|
|
|> Ezfio.flattened_ezfio
|
|
|> Array.map MO_coef.of_float
|
|
in
|
|
let mo_num = read_mo_num () |> MO_number.to_int in
|
|
let ao_num = (Array.length a)/mo_num in
|
|
Array.init mo_num (fun j ->
|
|
Array.sub a (j*ao_num) (ao_num)
|
|
)
|
|
|
|
|
|
let read () =
|
|
if (Ezfio.has_mo_basis_mo_num ()) then
|
|
Some
|
|
{ mo_num = read_mo_num ();
|
|
mo_label = read_mo_label () ;
|
|
mo_class = read_mo_class ();
|
|
mo_occ = read_mo_occ ();
|
|
mo_coef = read_mo_coef ();
|
|
ao_md5 = read_ao_md5 ();
|
|
}
|
|
else
|
|
None
|
|
|
|
|
|
let mo_coef_to_string mo_coef =
|
|
let ao_num = Array.length mo_coef.(0)
|
|
and mo_num = Array.length mo_coef in
|
|
let rec print_five imin imax =
|
|
match (imax-imin+1) with
|
|
| 1 ->
|
|
let header = [ Printf.sprintf " #%15d" (imin+1) ; ] in
|
|
let new_lines =
|
|
List.init ao_num (fun i ->
|
|
Printf.sprintf " %3d %15.10f " (i+1)
|
|
(MO_coef.to_float mo_coef.(imin ).(i)) )
|
|
in header @ new_lines
|
|
| 2 ->
|
|
let header = [ Printf.sprintf " #%15d %15d" (imin+1) (imin+2) ; ] in
|
|
let new_lines =
|
|
List.init ao_num (fun i ->
|
|
Printf.sprintf " %3d %15.10f %15.10f" (i+1)
|
|
(MO_coef.to_float mo_coef.(imin ).(i))
|
|
(MO_coef.to_float mo_coef.(imin+1).(i)) )
|
|
in header @ new_lines
|
|
| 3 ->
|
|
let header = [ Printf.sprintf " #%15d %15d %15d"
|
|
(imin+1) (imin+2) (imin+3); ] in
|
|
let new_lines =
|
|
List.init ao_num (fun i ->
|
|
Printf.sprintf " %3d %15.10f %15.10f %15.10f" (i+1)
|
|
(MO_coef.to_float mo_coef.(imin ).(i))
|
|
(MO_coef.to_float mo_coef.(imin+1).(i))
|
|
(MO_coef.to_float mo_coef.(imin+2).(i)) )
|
|
in header @ new_lines
|
|
| 4 ->
|
|
let header = [ Printf.sprintf " #%15d %15d %15d %15d"
|
|
(imin+1) (imin+2) (imin+3) (imin+4) ; ] in
|
|
let new_lines =
|
|
List.init ao_num (fun i ->
|
|
Printf.sprintf " %3d %15.10f %15.10f %15.10f %15.10f" (i+1)
|
|
(MO_coef.to_float mo_coef.(imin ).(i))
|
|
(MO_coef.to_float mo_coef.(imin+1).(i))
|
|
(MO_coef.to_float mo_coef.(imin+2).(i))
|
|
(MO_coef.to_float mo_coef.(imin+3).(i)) )
|
|
in header @ new_lines
|
|
| 5 ->
|
|
let header = [ Printf.sprintf " #%15d %15d %15d %15d %15d"
|
|
(imin+1) (imin+2) (imin+3) (imin+4) (imin+5) ; ] in
|
|
let new_lines =
|
|
List.init ao_num (fun i ->
|
|
Printf.sprintf " %3d %15.10f %15.10f %15.10f %15.10f %15.10f" (i+1)
|
|
(MO_coef.to_float mo_coef.(imin ).(i))
|
|
(MO_coef.to_float mo_coef.(imin+1).(i))
|
|
(MO_coef.to_float mo_coef.(imin+2).(i))
|
|
(MO_coef.to_float mo_coef.(imin+3).(i))
|
|
(MO_coef.to_float mo_coef.(imin+4).(i)) )
|
|
in header @ new_lines
|
|
| _ -> assert false
|
|
in
|
|
let rec create_list accu i =
|
|
if (i+4 < mo_num) then
|
|
create_list ( (print_five i (i+3) |> String.concat "\n")::accu ) (i+4)
|
|
else
|
|
(print_five i (mo_num-1) |> String.concat "\n")::accu |> List.rev
|
|
in
|
|
create_list [] 0 |> String.concat "\n\n"
|
|
|
|
|
|
let to_rst b =
|
|
Printf.sprintf "
|
|
Label of the molecular orbitals ::
|
|
|
|
mo_label = %s
|
|
|
|
Total number of MOs ::
|
|
|
|
mo_num = %s
|
|
|
|
MO coefficients ::
|
|
|
|
%s
|
|
"
|
|
(MO_label.to_string b.mo_label)
|
|
(MO_number.to_string b.mo_num)
|
|
(mo_coef_to_string b.mo_coef)
|
|
|> Rst_string.of_string
|
|
|
|
|
|
|
|
let to_string b =
|
|
Printf.sprintf "
|
|
mo_label = \"%s\"
|
|
mo_num = %s
|
|
mo_clas = %s
|
|
mo_occ = %s
|
|
mo_coef = %s
|
|
"
|
|
(MO_label.to_string b.mo_label)
|
|
(MO_number.to_string b.mo_num)
|
|
(b.mo_class |> Array.to_list |> List.map
|
|
(MO_class.to_string) |> String.concat ", " )
|
|
(b.mo_occ |> Array.to_list |> List.map
|
|
(MO_occ.to_string) |> String.concat ", " )
|
|
(b.mo_coef |> Array.map
|
|
(fun x-> Array.map MO_coef.to_string x |>
|
|
Array.to_list |> String.concat "," ) |>
|
|
Array.to_list |> String.concat "\n" )
|
|
|
|
|
|
let write_mo_num n =
|
|
MO_number.to_int n
|
|
|> Ezfio.set_mo_basis_mo_num
|
|
;;
|
|
|
|
let write_mo_label a =
|
|
MO_label.to_string a
|
|
|> Ezfio.set_mo_basis_mo_label
|
|
;;
|
|
|
|
let write_mo_class a =
|
|
let mo_num = Array.length a in
|
|
let data = Array.map MO_class.to_string a
|
|
|> Array.to_list
|
|
in Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| mo_num |] ~data
|
|
|> Ezfio.set_mo_basis_mo_class
|
|
;;
|
|
|
|
let write_mo_occ a =
|
|
let mo_num = Array.length a in
|
|
let data = Array.map MO_occ.to_float a
|
|
|> Array.to_list
|
|
in Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| mo_num |] ~data
|
|
|> Ezfio.set_mo_basis_mo_occ
|
|
;;
|
|
|
|
let write_md5 a =
|
|
MD5.to_string a
|
|
|> Ezfio.set_mo_basis_ao_md5
|
|
;;
|
|
|
|
let write_mo_coef a =
|
|
let mo_num = Array.length a in
|
|
let ao_num = Array.length a.(0) in
|
|
let data =
|
|
Array.map (fun mo -> Array.map MO_coef.to_float mo
|
|
|> Array.to_list) a
|
|
|> Array.to_list
|
|
|> List.concat
|
|
in Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| ao_num ; mo_num |] ~data
|
|
|> Ezfio.set_mo_basis_mo_coef
|
|
;;
|
|
|
|
let write
|
|
{ mo_num : MO_number.t ;
|
|
mo_label : MO_label.t;
|
|
mo_class : MO_class.t array;
|
|
mo_occ : MO_occ.t array;
|
|
mo_coef : (MO_coef.t array) array;
|
|
ao_md5 : MD5.t;
|
|
} =
|
|
write_mo_num mo_num;
|
|
write_mo_label mo_label;
|
|
write_mo_class mo_class;
|
|
write_mo_occ mo_occ;
|
|
write_mo_coef mo_coef;
|
|
write_md5 ao_md5
|
|
;;
|
|
|
|
end
|
|
|
|
|