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https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
Merge branch 'master' of github.com:LCPQ/quantum_package
This commit is contained in:
commit
47d8660402
15
Makefile
15
Makefile
@ -28,13 +28,14 @@ EZFIO: bin/irpf90
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bin/irpf90:
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$(info $(BLUE)===== Fetching IRPF90 from the web ===== $(BLACK))
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@sleep 1
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@$(FETCH_FROM_WEB) "$(WWW_SERVER)/$(IRPF90_TGZ)" $(IRPF90_TGZ) || \
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(echo Unable to download IRPF90 : $(WWW_SERVER)/$(IRPF90_TGZ) ; exit 1)
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tar -zxf $(IRPF90_TGZ) && rm $(IRPF90_TGZ)
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$(MAKE) -C irpf90 | tee install_irpf90.log
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rm -rf -- $$PWD/bin/irpf90 $$PWD/bin/irpman
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ln -s $$PWD/irpf90/bin/irpf90 $$PWD/bin/irpf90
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ln -s $$PWD/irpf90/bin/irpman $$PWD/bin/irpman
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#@$(FETCH_FROM_WEB) "$(WWW_SERVER)/$(IRPF90_TGZ)" $(IRPF90_TGZ) || \
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# (echo Unable to download IRPF90 : $(WWW_SERVER)/$(IRPF90_TGZ) ; exit 1)
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#tar -zxf $(IRPF90_TGZ) && rm $(IRPF90_TGZ)
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#$(MAKE) -C irpf90 | tee install_irpf90.log
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#rm -rf -- $$PWD/bin/irpf90 $$PWD/bin/irpman
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echo $$PWD/irpf90/bin/irpf90 $$\@ > $$PWD/bin/irpf90
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echo $$PWD/irpf90/bin/irpman $$\@ > $$PWD/bin/irpman
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chmod +x $$PWD/bin/irpf90 $$PWD/bin/irpman
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doc:
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$(MAKE) -C doc
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60
ocaml/Generic_input_of_rst.ml
Normal file
60
ocaml/Generic_input_of_rst.ml
Normal file
@ -0,0 +1,60 @@
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open Core.Std;;
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open Qptypes;;
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let fail_msg str (ex,range) =
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let msg = match ex with
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| Failure msg -> msg
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| _ -> raise ex
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in
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let range = match range with
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| Sexp.Annotated.Atom (range,_) -> range
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| Sexp.Annotated.List (range,_,_) -> range
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in
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let open Sexp.Annotated in
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let start_pos = range.start_pos.offset
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and end_pos = range.end_pos.offset
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in
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let pre = String.sub ~pos:0 ~len:start_pos str
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and mid = String.sub ~pos:start_pos ~len:(end_pos-start_pos) str
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and post = String.sub ~pos:(end_pos)
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~len:((String.length str)-(end_pos)) str
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in
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let str = Printf.sprintf "%s ## %s ## %s" pre mid post
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in
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let str = String.tr str ~target:'(' ~replacement:' '
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|> String.split ~on:')'
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|> List.map ~f:String.strip
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|> List.filter ~f:(fun x ->
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match String.substr_index x ~pos:0 ~pattern:"##" with
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| None -> false
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| Some _ -> true
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)
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|> String.concat ~sep:"\n"
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in
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Printf.eprintf "Error: (%s)\n\n %s\n\n" msg str;
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;;
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let evaluate_sexp t_of_sexp s =
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let sexp = ("("^s^")") in
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match ( Sexp.of_string_conv sexp t_of_sexp ) with
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| `Result r -> Some r
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| `Error ex -> ( fail_msg sexp ex; None)
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;;
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let of_rst t_of_sexp s =
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Rst_string.to_string s
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|> String.split ~on:'\n'
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|> List.filter ~f:(fun line ->
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String.contains line '=')
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|> List.map ~f:(fun line ->
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"("^(
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String.tr line ~target:'=' ~replacement:' '
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)^")" )
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|> String.concat
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|> evaluate_sexp t_of_sexp
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;;
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@ -11,7 +11,7 @@ endif
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LIBS=
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PKGS=
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OCAMLCFLAGS="-g -warn-error A"
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OCAMLBUILD=ocamlbuild -j 0 -syntax camlp4o -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS)
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OCAMLBUILD=ocamlbuild -j 0 -syntax camlp4o -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) -ocamlopt ocamlc.opt
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MLFILES=$(wildcard *.ml) ezfio.ml Qptypes.ml
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MLIFILES=$(wildcard *.mli)
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ALL_TESTS=$(patsubst %.ml,%.byte,$(wildcard test_*.ml))
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@ -228,9 +228,9 @@ let parse_input_ezfio input=
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and (min, max) = String.lsplit2_exn ~on:':' c
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and msg = d
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in
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let name :: typ :: ezfio_func :: min :: max :: msg :: [] =
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match (name :: typ :: ezfio_func :: min :: max :: msg :: []) with
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| l -> List.map ~f:String.strip l
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let (name, typ, ezfio_func, min, max, msg) =
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match (List.map [ name ; typ ; ezfio_func ; min ; max ; msg ] ~f:String.strip) with
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| [ name ; typ ; ezfio_func ; min ; max ; msg ] -> (name, typ, ezfio_func, min, max, msg)
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| _ -> assert false
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in
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Printf.sprintf ezfio_template
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@ -9,12 +9,12 @@ let test_module () =
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In_channel.create (Qpackage.root^"/data/basis/"^(String.lowercase b))
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in
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(*
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let molecule =
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let xyz_file = "F2.xyz" in
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Molecule.of_xyz_file xyz_file
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in
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let nuclei = molecule.Molecule.nuclei in
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*)
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let basis =
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(Basis.read_element basis_channel (Nucl_number.of_int 1) Element.F) @
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@ -16,7 +16,10 @@ let test_bielec_intergals () =
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in
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print_endline output;
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let rst = Input.Bielec_integrals.to_rst b in
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let b2 = Input.Bielec_integrals.of_rst rst in
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let b2 = match Input.Bielec_integrals.of_rst rst with
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| Some x -> x
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| None -> assert false
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in
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if (b = b2) then
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print_endline "OK"
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else
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@ -43,8 +46,11 @@ let test_dets () =
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in
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print_endline (Input.Determinants.to_rst b |> Rst_string.to_string ) ;
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print_endline (Input.Determinants.sexp_of_t b |> Sexplib.Sexp.to_string ) ;
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let r = Input.Determinants.to_rst b in
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let b2 = Input.Determinants.of_rst r in
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let rst = Input.Determinants.to_rst b in
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let b2 = match Input.Determinants.of_rst rst with
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| Some x -> x
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| None -> assert false
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in
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if (b2 = b) then
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print_endline "OK"
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else
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@ -57,7 +63,10 @@ let test_cisd_sc2 () =
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in
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print_endline (Input.Cisd_sc2.to_string b);
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let rst = Input.Cisd_sc2.to_rst b in
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let b2 = Input.Cisd_sc2.of_rst rst in
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let b2 = match Input.Cisd_sc2.of_rst rst with
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| Some x -> x
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| None -> assert false
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in
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if (b = b2) then
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print_endline "OK"
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else
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@ -71,8 +80,11 @@ let test_electrons () =
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in
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print_endline (Input.Electrons.to_string b);
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let rst = Input.Electrons.to_rst b in
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let new_b = Input.Electrons.of_rst rst in
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if (b = new_b) then
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let b2 = match Input.Electrons.of_rst rst with
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| Some x -> x
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| None -> assert false
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in
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if (b = b2) then
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print_endline "OK"
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else
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print_endline "Failed in rst"
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@ -84,9 +96,12 @@ let test_fci () =
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in
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print_endline (Input.Full_ci.to_string b);
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let rst = Input.Full_ci.to_rst b in
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let new_b = Input.Full_ci.of_rst rst in
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let b2 = match Input.Full_ci.of_rst rst with
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| Some x -> x
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| None -> assert false
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in
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print_endline (Input.Full_ci.to_string b);
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if (b = new_b) then
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if (b = b2) then
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print_endline "OK"
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else
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print_endline "Failed in rst"
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@ -98,9 +113,12 @@ let test_hf () =
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in
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print_endline (Input.Hartree_fock.to_string b);
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let rst = Input.Hartree_fock.to_rst b in
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let new_b = Input.Hartree_fock.of_rst rst in
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let b2 = match Input.Hartree_fock.of_rst rst with
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| Some x -> x
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| None -> assert false
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in
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print_endline (Input.Hartree_fock.to_string b);
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if (b = new_b) then
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if (b = b2) then
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print_endline "OK"
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else
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print_endline "Failed in rst"
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@ -117,9 +135,12 @@ let test_nucl () =
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Ezfio.set_file "F2.ezfio" ;
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let b = Input.Nuclei.read () in
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let rst = Input.Nuclei.to_rst b in
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let new_b = Input.Nuclei.of_rst rst in
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let b2 = match Input.Nuclei.of_rst rst with
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| Some x -> x
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| None -> assert false
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in
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print_endline (Input.Nuclei.to_string b);
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if (b = new_b) then
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if (b = b2) then
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print_endline "OK"
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else
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print_endline "Failed in rst"
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@ -148,7 +148,6 @@ subroutine make_s2_eigenfunction
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integer, parameter :: bufsze = 1000
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logical, external :: is_in_wavefunction
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print *, irp_here
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! !TODO DEBUG
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! do i=1,N_det
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! do j=i+1,N_det
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