mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-07 22:53:41 +01:00
109 lines
2.5 KiB
OCaml
109 lines
2.5 KiB
OCaml
(** General basis set read from a file *)
|
|
|
|
type primitive =
|
|
{
|
|
exponent : float ;
|
|
coefficient: float ;
|
|
}
|
|
|
|
type general_contracted_shell = AngularMomentum.t * (primitive array)
|
|
|
|
type element_basis = Element.t * (general_contracted_shell array)
|
|
|
|
type t = element_basis list
|
|
|
|
|
|
exception No_shell
|
|
exception Malformed_shell of string
|
|
|
|
|
|
let read_shell ic =
|
|
try
|
|
|
|
let shell, n =
|
|
try
|
|
Scanf.sscanf (input_line ic) " %c %d " (fun shell n -> shell, n)
|
|
with
|
|
| End_of_file -> raise No_shell
|
|
| Scanf.Scan_failure m -> raise (Malformed_shell m)
|
|
in
|
|
|
|
let rec loop = function
|
|
| 0 -> []
|
|
| i -> let contraction =
|
|
let line = (input_line ic) in
|
|
try Scanf.sscanf line " %_d %f %f "
|
|
(fun exponent coefficient -> { exponent ; coefficient })
|
|
with _ -> raise (Malformed_shell (Printf.sprintf
|
|
"Expected %d %c contractions, error at contraction %d:\n%s"
|
|
n shell (n-i+1) line))
|
|
in
|
|
contraction :: loop (pred i)
|
|
in
|
|
Some (AngularMomentum.of_char shell, Array.of_list (loop n))
|
|
|
|
with
|
|
| No_shell -> None
|
|
|
|
|
|
|
|
|
|
let read_element ic =
|
|
try
|
|
|
|
let element =
|
|
Scanf.sscanf (input_line ic) " %s " Element.of_string
|
|
in
|
|
|
|
let rec loop () =
|
|
match read_shell ic with
|
|
| Some shell -> shell :: loop ()
|
|
| None -> []
|
|
in
|
|
Some (element, Array.of_list (loop ()) )
|
|
|
|
with
|
|
| Element.ElementError _ -> None
|
|
| End_of_file -> None
|
|
|
|
|
|
|
|
let read filename =
|
|
let ic = open_in filename in
|
|
let rec loop () =
|
|
match read_element ic with
|
|
| Some e -> e :: loop ()
|
|
| None -> []
|
|
in
|
|
loop ()
|
|
|
|
|
|
|
|
let string_of_primitive ?id prim =
|
|
match id with
|
|
| None -> (string_of_float prim.exponent)^" "^(string_of_float prim.coefficient)
|
|
| Some i -> (string_of_int i)^" "^(string_of_float prim.exponent)^" "^(string_of_float prim.coefficient)
|
|
|
|
|
|
let string_of_contracted_shell (angular_momentum, prim_array) =
|
|
let n =
|
|
Array.length prim_array
|
|
in
|
|
Printf.sprintf "%s %d\n%s"
|
|
(AngularMomentum.to_string angular_momentum) n
|
|
(Array.init n (fun i -> string_of_primitive ~id:(i+1) prim_array.(i))
|
|
|> Array.to_list
|
|
|> String.concat "\n")
|
|
|
|
|
|
let string_of_contracted_shell_array a =
|
|
Array.map string_of_contracted_shell a
|
|
|> Array.to_list
|
|
|> String.concat "\n"
|
|
|
|
|
|
let to_string (name, contracted_shell_array) =
|
|
Printf.sprintf "%s\n%s" name (string_of_contracted_shell_array contracted_shell_array)
|
|
|
|
|