LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 12:23:48 +01:00
Code Issues Releases Wiki Activity

Now ocaml compiles again

Browse Source
This commit is contained in:
Anthony Scemama 2014-11-12 21:58:13 +01:00
parent ed0e5ffdf4
commit be4baee2e8
6 changed files with 99 additions and 19 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

60
ocaml/Generic_input_of_rst.ml Normal file
View File

@ -0,0 +1,60 @@
open Core.Std;;
open Qptypes;;
let fail_msg str (ex,range) =
let msg = match ex with
| Failure msg -> msg
| _ -> raise ex
in
let range = match range with
| Sexp.Annotated.Atom (range,_) -> range
| Sexp.Annotated.List (range,_,_) -> range
in
let open Sexp.Annotated in
let start_pos = range.start_pos.offset
and end_pos = range.end_pos.offset
in
let pre = String.sub ~pos:0 ~len:start_pos str
and mid = String.sub ~pos:start_pos ~len:(end_pos-start_pos) str
and post = String.sub ~pos:(end_pos)
~len:((String.length str)-(end_pos)) str
in
let str = Printf.sprintf "%s ## %s ## %s" pre mid post
in
let str = String.tr str ~target:'(' ~replacement:' '
|> String.split ~on:')'
|> List.map ~f:String.strip
|> List.filter ~f:(fun x ->
match String.substr_index x ~pos:0 ~pattern:"##" with
| None -> false
| Some _ -> true
)
|> String.concat ~sep:"\n"
in
Printf.eprintf "Error: (%s)\n\n %s\n\n" msg str;
;;
let evaluate_sexp t_of_sexp s =
let sexp = ("("^s^")") in
match ( Sexp.of_string_conv sexp t_of_sexp ) with
| `Result r -> Some r
| `Error ex -> ( fail_msg sexp ex; None)
;;
let of_rst t_of_sexp s =
Rst_string.to_string s
|> String.split ~on:'\n'
|> List.filter ~f:(fun line ->
String.contains line '=')
|> List.map ~f:(fun line ->
"("^(
String.tr line ~target:'=' ~replacement:' '
)^")" )
|> String.concat
|> evaluate_sexp t_of_sexp
;;

2
ocaml/Makefile
View File

@ -11,7 +11,7 @@ endif
LIBS=
PKGS=
OCAMLCFLAGS="-g -warn-error A"
OCAMLBUILD=ocamlbuild -j 0 -syntax camlp4o -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS)
OCAMLBUILD=ocamlbuild -j 0 -syntax camlp4o -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) -ocamlopt ocamlc.opt
MLFILES=$(wildcard *.ml) ezfio.ml Qptypes.ml
MLIFILES=$(wildcard *.mli)
ALL_TESTS=$(patsubst %.ml,%.byte,$(wildcard test_*.ml))

6
ocaml/qptypes_generator.ml
View File

@ -228,9 +228,9 @@ let parse_input_ezfio input=
and (min, max) = String.lsplit2_exn ~on:':' c
and msg = d
in
let name :: typ :: ezfio_func :: min :: max :: msg :: [] =
match (name :: typ :: ezfio_func :: min :: max :: msg :: []) with
| l -> List.map ~f:String.strip l
let (name, typ, ezfio_func, min, max, msg) =
match (List.map [ name ; typ ; ezfio_func ; min ; max ; msg ] ~f:String.strip) with
| [ name ; typ ; ezfio_func ; min ; max ; msg ] -> (name, typ, ezfio_func, min, max, msg)
| _ -> assert false
in
Printf.sprintf ezfio_template

4
ocaml/test_basis.ml
View File

@ -9,12 +9,12 @@ let test_module () =
In_channel.create (Qpackage.root^"/data/basis/"^(String.lowercase b))
in
(*
let molecule =
let xyz_file = "F2.xyz" in
Molecule.of_xyz_file xyz_file
in
let nuclei = molecule.Molecule.nuclei in
*)
let basis =
(Basis.read_element basis_channel (Nucl_number.of_int 1) Element.F) @

45
ocaml/test_input.ml
View File

@ -16,7 +16,10 @@ let test_bielec_intergals () =
in
print_endline output;
let rst = Input.Bielec_integrals.to_rst b in
let b2 = Input.Bielec_integrals.of_rst rst in
let b2 = match Input.Bielec_integrals.of_rst rst with
| Some x -> x
| None -> assert false
in
if (b = b2) then
print_endline "OK"
else
@ -43,8 +46,11 @@ let test_dets () =
in
print_endline (Input.Determinants.to_rst b |> Rst_string.to_string ) ;
print_endline (Input.Determinants.sexp_of_t b |> Sexplib.Sexp.to_string ) ;
let r = Input.Determinants.to_rst b in
let b2 = Input.Determinants.of_rst r in
let rst = Input.Determinants.to_rst b in
let b2 = match Input.Determinants.of_rst rst with
| Some x -> x
| None -> assert false
in
if (b2 = b) then
print_endline "OK"
else
@ -57,7 +63,10 @@ let test_cisd_sc2 () =
in
print_endline (Input.Cisd_sc2.to_string b);
let rst = Input.Cisd_sc2.to_rst b in
let b2 = Input.Cisd_sc2.of_rst rst in
let b2 = match Input.Cisd_sc2.of_rst rst with
| Some x -> x
| None -> assert false
in
if (b = b2) then
print_endline "OK"
else
@ -71,8 +80,11 @@ let test_electrons () =
in
print_endline (Input.Electrons.to_string b);
let rst = Input.Electrons.to_rst b in
let new_b = Input.Electrons.of_rst rst in
if (b = new_b) then
let b2 = match Input.Electrons.of_rst rst with
| Some x -> x
| None -> assert false
in
if (b = b2) then
print_endline "OK"
else
print_endline "Failed in rst"
@ -84,9 +96,12 @@ let test_fci () =
in
print_endline (Input.Full_ci.to_string b);
let rst = Input.Full_ci.to_rst b in
let new_b = Input.Full_ci.of_rst rst in
let b2 = match Input.Full_ci.of_rst rst with
| Some x -> x
| None -> assert false
in
print_endline (Input.Full_ci.to_string b);
if (b = new_b) then
if (b = b2) then
print_endline "OK"
else
print_endline "Failed in rst"
@ -98,9 +113,12 @@ let test_hf () =
in
print_endline (Input.Hartree_fock.to_string b);
let rst = Input.Hartree_fock.to_rst b in
let new_b = Input.Hartree_fock.of_rst rst in
let b2 = match Input.Hartree_fock.of_rst rst with
| Some x -> x
| None -> assert false
in
print_endline (Input.Hartree_fock.to_string b);
if (b = new_b) then
if (b = b2) then
print_endline "OK"
else
print_endline "Failed in rst"
@ -117,9 +135,12 @@ let test_nucl () =
Ezfio.set_file "F2.ezfio" ;
let b = Input.Nuclei.read () in
let rst = Input.Nuclei.to_rst b in
let new_b = Input.Nuclei.of_rst rst in
let b2 = match Input.Nuclei.of_rst rst with
| Some x -> x
| None -> assert false
in
print_endline (Input.Nuclei.to_string b);
if (b = new_b) then
if (b = b2) then
print_endline "OK"
else
print_endline "Failed in rst"

1
src/Perturbation/selection.irp.f
View File

@ -148,7 +148,6 @@ subroutine make_s2_eigenfunction
integer, parameter :: bufsze = 1000
logical, external :: is_in_wavefunction
print *, irp_here
! !TODO DEBUG
! do i=1,N_det
! do j=i+1,N_det