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qp2/ocaml/Basis.ml

78 lines
1.8 KiB
OCaml

open Sexplib.Std
open Qptypes
type t = (Gto.t * Nucl_number.t) list [@@deriving sexp]
(** Read all the basis functions of an element *)
let read in_channel at_number =
let rec read result =
try
let gto = Gto.read_one in_channel in
read ( (gto,at_number)::result)
with
| Gto.End_Of_Basis -> List.rev result
in read []
(** Find an element in the basis set file *)
let find in_channel element =
seek_in in_channel 0;
let element_read = ref Element.Og in
while !element_read <> element
do
let buffer = input_line in_channel in
try
element_read := Element.of_string buffer
with
| Element.ElementError _ -> ()
done ;
!element_read
(** Read an element from the file *)
let read_element in_channel at_number element =
ignore (find in_channel element) ;
read in_channel at_number
let to_string_general ~fmt ~atom_sep ?ele_array b =
let new_nucleus n =
match ele_array with
| None -> Printf.sprintf "Atom %d" n
| Some x -> Printf.sprintf "%s" (Element.to_string x.(n-1))
in
let rec do_work accu current_nucleus = function
| [] -> List.rev accu
| (g,n)::tail ->
let n = Nucl_number.to_int n
in
let accu =
if (n <> current_nucleus) then
(new_nucleus n)::atom_sep::accu
else
accu
in
do_work ((Gto.to_string ~fmt g)::accu) n tail
in
do_work [new_nucleus 1] 1 b
|> String.concat "\n"
let to_string_gamess ?ele_array =
to_string_general ?ele_array ~fmt:Gto.Gamess ~atom_sep:""
let to_string_gaussian ?ele_array b =
String.concat "\n"
[ to_string_general ?ele_array ~fmt:Gto.Gaussian ~atom_sep:"****" b ; "****" ]
let to_string ?(fmt=Gto.Gamess) =
match fmt with
| Gto.Gamess -> to_string_gamess
| Gto.Gaussian -> to_string_gaussian
include To_md5
let to_md5 = to_md5 sexp_of_t