LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-05-06 07:05:25 +02:00
Code Issues Releases Wiki Activity

Added bielec_integrals input in ocaml

Browse Source
This commit is contained in:
Anthony Scemama 2014-10-17 22:25:45 +02:00
parent fea8dfd891
commit 844553e9e2
5 changed files with 288 additions and 115 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

115
ocaml/Input.ml
View File

@ -2,119 +2,8 @@ open Qputils;;
open Qptypes;;
open Core.Std;;
module Ao_basis : sig
type t
val read : unit -> t
val to_string : t -> string
end = struct
type t =
{ ao_basis : string ;
ao_num : AO_number.t ;
ao_prim_num : Strictly_positive_int.t array;
ao_prim_num_max : Strictly_positive_int.t;
ao_nucl : Nucl_number.t array;
ao_power : Symmetry.Xyz.t array;
ao_coef : float array;
ao_expo : Positive_float.t array;
}
;;
let read_ao_basis () =
if not (Ezfio.has_ao_basis_ao_basis ()) then
Ezfio.set_ao_basis_ao_basis ""
;
Ezfio.get_ao_basis_ao_basis ()
;;
let read_ao_num () =
Ezfio.get_ao_basis_ao_num ()
|> AO_number.of_int
;;
let read_ao_prim_num () =
(Ezfio.get_ao_basis_ao_prim_num () ).Ezfio.data
|> Ezfio.flattened_ezfio_data
|> Array.map ~f:Strictly_positive_int.of_int
;;
let read_ao_prim_num_max () =
(Ezfio.get_ao_basis_ao_prim_num () ).Ezfio.data
|> Ezfio.flattened_ezfio_data
|> Array.fold ~f:(fun x y -> if x>y then x else y) ~init:0
|> Strictly_positive_int.of_int
;;
let read_ao_nucl () =
(Ezfio.get_ao_basis_ao_nucl () ).Ezfio.data
|> Ezfio.flattened_ezfio_data
|> Array.map ~f:Nucl_number.of_int
;;
let read_ao_power () =
let x = Ezfio.get_ao_basis_ao_power () in
let dim = x.Ezfio.dim.(0) in
let data = Ezfio.flattened_ezfio_data x.Ezfio.data in
let result = Array.init dim ~f:(fun x -> "") in
for i=1 to dim
do
if (data.(i-1) > 0) then
result.(i-1) <- result.(i-1)^"x"^(Int.to_string data.(i-1));
if (data.(dim+i-1) > 0) then
result.(i-1) <- result.(i-1)^"y"^(Int.to_string data.(dim+i-1));
if (data.(2*dim+i-1) > 0) then
result.(i-1) <- result.(i-1)^"z"^(Int.to_string data.(2*dim+i-1));
done;
Array.map ~f:Symmetry.Xyz.of_string result
;;
let read_ao_coef () =
(Ezfio.get_ao_basis_ao_coef () ).Ezfio.data
|> Ezfio.flattened_ezfio_data
;;
let read_ao_expo () =
(Ezfio.get_ao_basis_ao_expo () ).Ezfio.data
|> Ezfio.flattened_ezfio_data
|> Array.map ~f:Positive_float.of_float
;;
let read () =
{ ao_basis = read_ao_basis ();
ao_num = read_ao_num () ;
ao_prim_num = read_ao_prim_num ();
ao_prim_num_max = read_ao_prim_num_max ();
ao_nucl = read_ao_nucl ();
ao_power = read_ao_power ();
ao_coef = read_ao_coef () ;
ao_expo = read_ao_expo () ;
}
;;
let to_string b =
Printf.sprintf "
ao_basis = \"%s\"
ao_num = %s
ao_prim_num = %s
ao_prim_num_max = %s
ao_nucl = %s
ao_power = %s
ao_coef = %s
ao_expo = %s
"
b.ao_basis
(AO_number.to_string b.ao_num)
(b.ao_prim_num |> Array.to_list |> List.map
~f:(Strictly_positive_int.to_string) |> String.concat ~sep:", " )
(Strictly_positive_int.to_string b.ao_prim_num_max)
(b.ao_nucl |> Array.to_list |> List.map ~f:Nucl_number.to_string |>
String.concat ~sep:", ")
(b.ao_power |> Array.to_list |> List.map ~f:(fun x->
"("^(Symmetry.Xyz.to_string x)^")" )|> String.concat ~sep:", ")
(b.ao_coef |> Array.to_list |> List.map ~f:Float.to_string
|> String.concat ~sep:", ")
(b.ao_expo |> Array.to_list |> List.map ~f:Positive_float.to_string
|> String.concat ~sep:", ")
end
include Input_ao_basis;;
include Input_bi_integrals;;

120
ocaml/Input_ao_basis.ml Normal file
View File

@ -0,0 +1,120 @@
open Qptypes;;
open Qputils;;
open Core.Std;;
module Ao_basis : sig
type t
val read : unit -> t
val to_string : t -> string
end = struct
type t =
{ ao_basis : string ;
ao_num : AO_number.t ;
ao_prim_num : Strictly_positive_int.t array;
ao_prim_num_max : Strictly_positive_int.t;
ao_nucl : Nucl_number.t array;
ao_power : Symmetry.Xyz.t array;
ao_coef : float array;
ao_expo : Positive_float.t array;
}
;;
let read_ao_basis () =
if not (Ezfio.has_ao_basis_ao_basis ()) then
Ezfio.set_ao_basis_ao_basis ""
;
Ezfio.get_ao_basis_ao_basis ()
;;
let read_ao_num () =
Ezfio.get_ao_basis_ao_num ()
|> AO_number.of_int
;;
let read_ao_prim_num () =
(Ezfio.get_ao_basis_ao_prim_num () ).Ezfio.data
|> Ezfio.flattened_ezfio_data
|> Array.map ~f:Strictly_positive_int.of_int
;;
let read_ao_prim_num_max () =
(Ezfio.get_ao_basis_ao_prim_num () ).Ezfio.data
|> Ezfio.flattened_ezfio_data
|> Array.fold ~f:(fun x y -> if x>y then x else y) ~init:0
|> Strictly_positive_int.of_int
;;
let read_ao_nucl () =
(Ezfio.get_ao_basis_ao_nucl () ).Ezfio.data
|> Ezfio.flattened_ezfio_data
|> Array.map ~f:Nucl_number.of_int
;;
let read_ao_power () =
let x = Ezfio.get_ao_basis_ao_power () in
let dim = x.Ezfio.dim.(0) in
let data = Ezfio.flattened_ezfio_data x.Ezfio.data in
let result = Array.init dim ~f:(fun x -> "") in
for i=1 to dim
do
if (data.(i-1) > 0) then
result.(i-1) <- result.(i-1)^"x"^(Int.to_string data.(i-1));
if (data.(dim+i-1) > 0) then
result.(i-1) <- result.(i-1)^"y"^(Int.to_string data.(dim+i-1));
if (data.(2*dim+i-1) > 0) then
result.(i-1) <- result.(i-1)^"z"^(Int.to_string data.(2*dim+i-1));
done;
Array.map ~f:Symmetry.Xyz.of_string result
;;
let read_ao_coef () =
(Ezfio.get_ao_basis_ao_coef () ).Ezfio.data
|> Ezfio.flattened_ezfio_data
;;
let read_ao_expo () =
(Ezfio.get_ao_basis_ao_expo () ).Ezfio.data
|> Ezfio.flattened_ezfio_data
|> Array.map ~f:Positive_float.of_float
;;
let read () =
{ ao_basis = read_ao_basis ();
ao_num = read_ao_num () ;
ao_prim_num = read_ao_prim_num ();
ao_prim_num_max = read_ao_prim_num_max ();
ao_nucl = read_ao_nucl ();
ao_power = read_ao_power ();
ao_coef = read_ao_coef () ;
ao_expo = read_ao_expo () ;
}
;;
let to_string b =
Printf.sprintf "
ao_basis = \"%s\"
ao_num = %s
ao_prim_num = %s
ao_prim_num_max = %s
ao_nucl = %s
ao_power = %s
ao_coef = %s
ao_expo = %s
"
b.ao_basis
(AO_number.to_string b.ao_num)
(b.ao_prim_num |> Array.to_list |> List.map
~f:(Strictly_positive_int.to_string) |> String.concat ~sep:", " )
(Strictly_positive_int.to_string b.ao_prim_num_max)
(b.ao_nucl |> Array.to_list |> List.map ~f:Nucl_number.to_string |>
String.concat ~sep:", ")
(b.ao_power |> Array.to_list |> List.map ~f:(fun x->
"("^(Symmetry.Xyz.to_string x)^")" )|> String.concat ~sep:", ")
(b.ao_coef |> Array.to_list |> List.map ~f:Float.to_string
|> String.concat ~sep:", ")
(b.ao_expo |> Array.to_list |> List.map ~f:Positive_float.to_string
|> String.concat ~sep:", ")
end

126
ocaml/Input_bi_integrals.ml Normal file
View File

@ -0,0 +1,126 @@
open Qptypes;;
open Qputils;;
open Core.Std;;
module Bielec_integrals : sig
type t
val read : unit -> t
val to_string : t -> string
end = struct
type t =
{ read_ao_integrals : bool;
read_mo_integrals : bool;
write_ao_integrals : bool;
write_mo_integrals : bool;
threshold_ao : Positive_float.t;
threshold_mo : Positive_float.t;
direct : bool;
}
;;
let get_default = Qpackage.get_ezfio_default "bielec_integrals";;
let read_read_ao_integrals () =
if not (Ezfio.has_bielec_integrals_read_ao_integrals ()) then
get_default "read_ao_integrals"
|> Bool.of_string
|> Ezfio.set_bielec_integrals_read_ao_integrals
;
Ezfio.get_bielec_integrals_read_ao_integrals ()
;;
let read_read_mo_integrals () =
if not (Ezfio.has_bielec_integrals_read_mo_integrals ()) then
get_default "read_mo_integrals"
|> Bool.of_string
|> Ezfio.set_bielec_integrals_read_mo_integrals
;
Ezfio.get_bielec_integrals_read_mo_integrals ()
;;
let read_write_ao_integrals () =
if not (Ezfio.has_bielec_integrals_write_ao_integrals ()) then
get_default "write_ao_integrals"
|> Bool.of_string
|> Ezfio.set_bielec_integrals_write_ao_integrals
;
Ezfio.get_bielec_integrals_write_ao_integrals ()
;;
let read_write_mo_integrals () =
if not (Ezfio.has_bielec_integrals_write_mo_integrals ()) then
get_default "write_mo_integrals"
|> Bool.of_string
|> Ezfio.set_bielec_integrals_write_mo_integrals
;
Ezfio.get_bielec_integrals_write_mo_integrals ()
;;
let read_direct () =
if not (Ezfio.has_bielec_integrals_direct ()) then
get_default "direct"
|> Bool.of_string
|> Ezfio.set_bielec_integrals_direct
;
Ezfio.get_bielec_integrals_direct ()
;;
let read_threshold_ao () =
if not (Ezfio.has_bielec_integrals_threshold_ao ()) then
get_default "threshold_ao"
|> Float.of_string
|> Ezfio.set_bielec_integrals_threshold_ao
;
Ezfio.get_bielec_integrals_threshold_ao ()
|> Positive_float.of_float
;;
let read_threshold_mo () =
if not (Ezfio.has_bielec_integrals_threshold_mo ()) then
get_default "threshold_mo"
|> Float.of_string
|> Ezfio.set_bielec_integrals_threshold_mo
;
Ezfio.get_bielec_integrals_threshold_mo ()
|> Positive_float.of_float
;;
let read ()=
let result =
{ read_ao_integrals = read_read_ao_integrals();
read_mo_integrals = read_read_mo_integrals () ;
write_ao_integrals = read_write_ao_integrals ();
write_mo_integrals = read_write_mo_integrals ();
threshold_ao = read_threshold_ao ();
threshold_mo = read_threshold_mo ();
direct = read_direct () ;
} in
if (result.read_ao_integrals &&
result.write_ao_integrals) then
failwith "Read and Write AO integrals are both true.";
if (result.read_mo_integrals &&
result.write_mo_integrals) then
failwith "Read and Write MO integrals are both true.";
result
;;
let to_string b =
Printf.sprintf "
read_ao_integrals = %s
read_mo_integrals = %s
write_ao_integrals = %s
write_mo_integrals = %s
threshold_ao = %s
threshold_mo = %s
direct = %s
"
(Bool.to_string b.read_ao_integrals)
(Bool.to_string b.read_mo_integrals)
(Bool.to_string b.write_ao_integrals)
(Bool.to_string b.write_mo_integrals)
(Positive_float.to_string b.threshold_ao)
(Positive_float.to_string b.threshold_mo)
(Bool.to_string b.direct)
end

31
ocaml/Qpackage.ml
View File

@ -63,3 +63,34 @@ let executables = lazy (
)
let get_ezfio_default directory data =
let filename = root / "data/ezfio_defaults" in
let lines = In_channel.with_file filename ~f:(fun in_channel ->
In_channel.input_lines in_channel) in
let rec find_dir = function
| line :: rest ->
if ((String.strip line) = directory) then
rest
else
find_dir rest
| [] -> raise Not_found
in
let rec find_data = function
| line :: rest ->
if (line = "") then
raise Not_found
else if (line.[0] <> ' ') then
raise Not_found
else
begin
match (String.lsplit2 ~on:' ' (String.strip line)) with
| Some (l,r) ->
if (l = data) then (String.lowercase (String.strip r))
else find_data rest
| None -> raise Not_found
end
| [] -> raise Not_found
in
find_dir lines
|> find_data ;
;;

11
ocaml/test_input.ml
View File

@ -1,8 +1,15 @@
let test_module () =
let test_ao () =
Ezfio.set_file "F2.ezfio" ;
let b = Input.Ao_basis.read ()
in
print_endline (Input.Ao_basis.to_string b);
;;
test_module ();;
let test_bielec_intergals () =
Ezfio.set_file "F2.ezfio" ;
let b = Input.Bielec_integrals.read ()
in
print_endline (Input.Bielec_integrals.to_string b);
;;
test_bielec_intergals ();;