mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 11:33:29 +01:00
56 lines
1.0 KiB
OCaml
56 lines
1.0 KiB
OCaml
open Qptypes
|
|
open Qputils
|
|
open Sexplib.Std
|
|
|
|
type t = (Angmom.Xyz.t * Gto.t * Nucl_number.t ) list [@@deriving sexp]
|
|
|
|
let of_basis b =
|
|
let rec do_work accu = function
|
|
| [] -> accu
|
|
| (g,n)::tail ->
|
|
begin
|
|
let new_accu =
|
|
Angmom.Xyz.of_symmetry g.Gto.sym
|
|
|> List.rev_map (fun x-> (x,g,n))
|
|
in
|
|
do_work (new_accu@accu) tail
|
|
end
|
|
in
|
|
do_work [] b
|
|
|> List.rev
|
|
|
|
|
|
let to_basis b =
|
|
let rec do_work accu = function
|
|
| [] -> List.rev accu
|
|
| (s,g,n)::tail ->
|
|
let first_sym =
|
|
Angmom.Xyz.of_symmetry g.Gto.sym
|
|
|> List.hd
|
|
in
|
|
let new_accu =
|
|
if ( s = first_sym ) then
|
|
(g,n)::accu
|
|
else
|
|
accu
|
|
in
|
|
do_work new_accu tail
|
|
in
|
|
do_work [] b
|
|
|
|
|
|
let to_string b =
|
|
let middle = list_map (fun (x,y,z) ->
|
|
"( "^((string_of_int (Nucl_number.to_int z)))^", "^
|
|
(Angmom.Xyz.to_string x)^", "^(Gto.to_string y)
|
|
^" )"
|
|
) b
|
|
|> String.concat ",\n"
|
|
in "("^middle^")"
|
|
|
|
|
|
include To_md5
|
|
let to_md5 = to_md5 sexp_of_t
|
|
|
|
|