diff --git a/Makefile b/Makefile index bce7735c..d7ed573f 100644 --- a/Makefile +++ b/Makefile @@ -28,13 +28,14 @@ EZFIO: bin/irpf90 bin/irpf90: $(info $(BLUE)===== Fetching IRPF90 from the web ===== $(BLACK)) @sleep 1 - @$(FETCH_FROM_WEB) "$(WWW_SERVER)/$(IRPF90_TGZ)" $(IRPF90_TGZ) || \ - (echo Unable to download IRPF90 : $(WWW_SERVER)/$(IRPF90_TGZ) ; exit 1) - tar -zxf $(IRPF90_TGZ) && rm $(IRPF90_TGZ) - $(MAKE) -C irpf90 | tee install_irpf90.log - rm -rf -- $$PWD/bin/irpf90 $$PWD/bin/irpman - ln -s $$PWD/irpf90/bin/irpf90 $$PWD/bin/irpf90 - ln -s $$PWD/irpf90/bin/irpman $$PWD/bin/irpman + #@$(FETCH_FROM_WEB) "$(WWW_SERVER)/$(IRPF90_TGZ)" $(IRPF90_TGZ) || \ + # (echo Unable to download IRPF90 : $(WWW_SERVER)/$(IRPF90_TGZ) ; exit 1) + #tar -zxf $(IRPF90_TGZ) && rm $(IRPF90_TGZ) + #$(MAKE) -C irpf90 | tee install_irpf90.log + #rm -rf -- $$PWD/bin/irpf90 $$PWD/bin/irpman + echo $$PWD/irpf90/bin/irpf90 $$\@ > $$PWD/bin/irpf90 + echo $$PWD/irpf90/bin/irpman $$\@ > $$PWD/bin/irpman + chmod +x $$PWD/bin/irpf90 $$PWD/bin/irpman doc: $(MAKE) -C doc diff --git a/README.md b/README.md new file mode 100644 index 00000000..3354ea1f --- /dev/null +++ b/README.md @@ -0,0 +1,8 @@ +Quantum package +=============== + +[![Gitter](https://badges.gitter.im/Join Chat.svg)](https://gitter.im/LCPQ/quantum_package?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge) + +Set of quantum chemistry programs and libraries. + +For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>) diff --git a/README.rst b/README.rst deleted file mode 100644 index 5dfa5b65..00000000 --- a/README.rst +++ /dev/null @@ -1,9 +0,0 @@ -=============== -Quantum package -=============== - -Set of quantum chemistry programs and libraries. - -For more information, you can visit the -`wiki of the project `_ - diff --git a/ocaml/Generic_input_of_rst.ml b/ocaml/Generic_input_of_rst.ml new file mode 100644 index 00000000..81388824 --- /dev/null +++ b/ocaml/Generic_input_of_rst.ml @@ -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 +;; + + + diff --git a/ocaml/Input_bi_integrals.ml b/ocaml/Input_bi_integrals.ml index 8cc8203c..2d864aca 100644 --- a/ocaml/Input_bi_integrals.ml +++ b/ocaml/Input_bi_integrals.ml @@ -17,7 +17,7 @@ module Bielec_integrals : sig val write : t -> unit val to_string : t -> string val to_rst : t -> Rst_string.t - val of_rst : Rst_string.t -> t + val of_rst : Rst_string.t -> t option end = struct type t = { read_ao_integrals : bool; @@ -220,20 +220,8 @@ Direct calculation of integrals :: |> Rst_string.of_string ;; - let of_rst s = - let 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 - in - Sexp.of_string ("("^s^")") - |> t_of_sexp - ;; + include Generic_input_of_rst;; + let of_rst = of_rst t_of_sexp;; end diff --git a/ocaml/Input_cis.ml b/ocaml/Input_cis.ml index 79cf03e8..d5be2a6a 100644 --- a/ocaml/Input_cis.ml +++ b/ocaml/Input_cis.ml @@ -15,6 +15,7 @@ module Cis_dressed : sig val read : unit -> t val to_string : t -> string val to_rst : t -> Rst_string.t + val of_rst : Rst_string.t -> t option end = struct type t = { n_state_cis : States_number.t; @@ -145,6 +146,10 @@ Epstein-Nesbet 2x2 diagonalization :: |> Rst_string.of_string ;; + + include Generic_input_of_rst;; + let of_rst = of_rst t_of_sexp;; + end diff --git a/ocaml/Input_cisd_sc2.ml b/ocaml/Input_cisd_sc2.ml index 47dca5e5..6870e69d 100644 --- a/ocaml/Input_cisd_sc2.ml +++ b/ocaml/Input_cisd_sc2.ml @@ -13,7 +13,7 @@ module Cisd_sc2 : sig val write : t -> unit val to_string : t -> string val to_rst : t -> Rst_string.t - val of_rst : Rst_string.t -> t + val of_rst : Rst_string.t -> t option end = struct type t = { n_det_max_cisd_sc2 : Det_number_max.t; @@ -118,22 +118,8 @@ Compute E(PT2) at the end :: |> Rst_string.of_string ;; - let of_rst s = - let 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 - in - Sexp.of_string ("("^s^")") - |> t_of_sexp - ;; - - + include Generic_input_of_rst;; + let of_rst = of_rst t_of_sexp;; end diff --git a/ocaml/Input_determinants.ml b/ocaml/Input_determinants.ml index f4eeee6a..bc476c12 100644 --- a/ocaml/Input_determinants.ml +++ b/ocaml/Input_determinants.ml @@ -23,7 +23,7 @@ module Determinants : sig val write : t -> unit val to_string : t -> string val to_rst : t -> Rst_string.t - val of_rst : Rst_string.t -> t + val of_rst : Rst_string.t -> t option end = struct type t = { n_int : N_int_number.t; @@ -538,8 +538,8 @@ psi_det = %s and n_int = Printf.sprintf "(n_int %d)" (N_int_number.get_max ()) in let s = String.concat [ header ; bitkind ; n_int ; psi_coef ; psi_det] in - Sexp.of_string ("("^s^")") - |> t_of_sexp + + Generic_input_of_rst.evaluate_sexp t_of_sexp s ;; end diff --git a/ocaml/Input_electrons.ml b/ocaml/Input_electrons.ml index e4bc3ee2..c3480d04 100644 --- a/ocaml/Input_electrons.ml +++ b/ocaml/Input_electrons.ml @@ -13,7 +13,7 @@ module Electrons : sig val read_elec_num : unit -> Elec_number.t val to_string : t -> string val to_rst : t -> Rst_string.t - val of_rst : Rst_string.t -> t + val of_rst : Rst_string.t -> t option end = struct type t = { elec_alpha_num : Elec_alpha_number.t; @@ -91,20 +91,8 @@ elec_num = %s (Elec_number.to_string (read_elec_num ())) ;; - let of_rst s = - let 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 - in - Sexp.of_string ("("^s^")") - |> t_of_sexp - ;; + include Generic_input_of_rst;; + let of_rst = of_rst t_of_sexp;; end diff --git a/ocaml/Input_full_ci.ml b/ocaml/Input_full_ci.ml index 516ca0cf..95c15232 100644 --- a/ocaml/Input_full_ci.ml +++ b/ocaml/Input_full_ci.ml @@ -9,10 +9,11 @@ module Full_ci : sig do_pt2_end : bool; } with sexp ;; - val read : unit -> t + val read : unit -> t + val write : t-> unit val to_string : t -> string val to_rst : t -> Rst_string.t - val of_rst : Rst_string.t -> t + val of_rst : Rst_string.t -> t option end = struct type t = { n_det_max_fci : Det_number_max.t; @@ -33,6 +34,11 @@ end = struct |> Det_number_max.of_int ;; + let write_n_det_max_fci ndet = + Det_number_max.to_int ndet + |> Ezfio.set_full_ci_n_det_max_fci + ;; + let read_pt2_max () = if not (Ezfio.has_full_ci_pt2_max ()) then get_default "pt2_max" @@ -43,6 +49,11 @@ end = struct |> PT2_energy.of_float ;; + let write_pt2_max pt2_max = + PT2_energy.to_float pt2_max + |> Ezfio.set_full_ci_pt2_max + ;; + let read_do_pt2_end () = if not (Ezfio.has_full_ci_do_pt2_end ()) then get_default "do_pt2_end" @@ -52,6 +63,10 @@ end = struct Ezfio.get_full_ci_do_pt2_end () ;; + let write_do_pt2_end = + Ezfio.set_full_ci_do_pt2_end + ;; + let read () = { n_det_max_fci = read_n_det_max_fci (); @@ -60,6 +75,16 @@ end = struct } ;; + + let write { n_det_max_fci ; + pt2_max ; + do_pt2_end ; + } = + write_n_det_max_fci n_det_max_fci; + write_pt2_max pt2_max; + write_do_pt2_end do_pt2_end; + ;; + let to_string b = Printf.sprintf " n_det_max_fci = %s @@ -92,20 +117,8 @@ Compute E(PT2) at the end :: |> Rst_string.of_string ;; - let of_rst s = - let 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 - in - Sexp.of_string ("("^s^")") - |> t_of_sexp - ;; + include Generic_input_of_rst;; + let of_rst = of_rst t_of_sexp;; end diff --git a/ocaml/Input_hartree_fock.ml b/ocaml/Input_hartree_fock.ml index bd92e69b..27fd9b0e 100644 --- a/ocaml/Input_hartree_fock.ml +++ b/ocaml/Input_hartree_fock.ml @@ -8,10 +8,11 @@ module Hartree_fock : sig thresh_scf : Threshold.t; } with sexp ;; - val read : unit -> t + val read : unit -> t + val write : t -> unit val to_string : t -> string val to_rst : t -> Rst_string.t - val of_rst : Rst_string.t -> t + val of_rst : Rst_string.t -> t option end = struct type t = { n_it_scf_max : Strictly_positive_int.t; @@ -31,14 +32,25 @@ end = struct |> Strictly_positive_int.of_int ;; - let read_thresh_scf() = + let write_n_it_scf_max n_it_scf_max = + Strictly_positive_int.to_int n_it_scf_max + |> Ezfio.set_hartree_fock_n_it_scf_max + ;; + + let read_thresh_scf () = if not (Ezfio.has_hartree_fock_thresh_scf()) then get_default "thresh_scf" |> Float.of_string |> Ezfio.set_hartree_fock_thresh_scf ; Ezfio.get_hartree_fock_thresh_scf () - |> Threshold.of_float ;; + |> Threshold.of_float + ;; + + let write_thresh_scf thresh_scf = + Threshold.to_float thresh_scf + |> Ezfio.set_hartree_fock_thresh_scf + ;; let read () = @@ -47,6 +59,15 @@ end = struct } ;; + + let write { n_it_scf_max ; + thresh_scf ; + } = + write_n_it_scf_max n_it_scf_max; + write_thresh_scf thresh_scf + ;; + + let to_string b = Printf.sprintf " n_it_scf_max = %s @@ -72,21 +93,8 @@ SCF convergence criterion (on energy) :: |> Rst_string.of_string ;; - let of_rst s = - let 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 - in - Sexp.of_string ("("^s^")") - |> t_of_sexp - ;; - + include Generic_input_of_rst;; + let of_rst = of_rst t_of_sexp;; end diff --git a/ocaml/Input_nuclei.ml b/ocaml/Input_nuclei.ml index 11eeb7d4..3526d721 100644 --- a/ocaml/Input_nuclei.ml +++ b/ocaml/Input_nuclei.ml @@ -14,7 +14,7 @@ module Nuclei : sig val write : t -> unit val to_string : t -> string val to_rst : t -> Rst_string.t - val of_rst : Rst_string.t -> t + val of_rst : Rst_string.t -> t option end = struct type t = { nucl_num : Nucl_number.t ; @@ -203,15 +203,17 @@ Nuclear coordinates in xyz format (Angstroms) :: | _ -> failwith "Error in xyz format" in (* Create the Nuclei.t data structure *) - { nucl_num = List.length atom_list - |> Nucl_number.of_int ~max:nmax; - nucl_label = List.map atom_list ~f:(fun x -> - x.Atom.element) |> Array.of_list ; - nucl_charge = List.map atom_list ~f:(fun x -> - x.Atom.charge ) |> Array.of_list ; - nucl_coord = List.map atom_list ~f:(fun x -> - x.Atom.coord ) |> Array.of_list ; - } + let result = + { nucl_num = List.length atom_list + |> Nucl_number.of_int ~max:nmax; + nucl_label = List.map atom_list ~f:(fun x -> + x.Atom.element) |> Array.of_list ; + nucl_charge = List.map atom_list ~f:(fun x -> + x.Atom.charge ) |> Array.of_list ; + nucl_coord = List.map atom_list ~f:(fun x -> + x.Atom.coord ) |> Array.of_list ; + } + in Some result ;; end diff --git a/ocaml/Makefile b/ocaml/Makefile index 61e531a3..030fdd38 100644 --- a/ocaml/Makefile +++ b/ocaml/Makefile @@ -10,8 +10,8 @@ endif LIBS= PKGS= -OCAMLCFLAGS="-g" -OCAMLBUILD=ocamlbuild -j 0 -syntax camlp4o -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) +OCAMLCFLAGS="-g -warn-error A" +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)) diff --git a/ocaml/README.rst b/ocaml/README.rst index 414428dd..3973e31d 100644 --- a/ocaml/README.rst +++ b/ocaml/README.rst @@ -4,3 +4,10 @@ Ocaml scripts This directory contains all the scripts that control the input/output with the user. + +All executables start with `qp_` and all tests start with `test_`. Modules +file names start with a capital letter. + +Info on how to extend the `qp_edit` tool is given in +`README_qp_edit.rst `_. + diff --git a/ocaml/README_qp_edit.rst b/ocaml/README_qp_edit.rst new file mode 100644 index 00000000..dfadea20 --- /dev/null +++ b/ocaml/README_qp_edit.rst @@ -0,0 +1,209 @@ +Adding a new block +================== + +In this section, we assume we will add the `New_keyword` keyword. + +Create the `Input_new_keyword.ml` file +-------------------------------------- + +Copy for example the `Input_full_ci.ml` file as a starting point. + +The template is the following, where `r_x`, `r_y`, ..., `last_r` are the records +of the block. + +.. code-block:: ocaml + + module New_keyword : sig + type t = + { r_x : Type_of_x.t + r_y : Y_type.t + ... + last_r : bool + } with sexp + ;; + val read : unit -> t + val write : t -> unit + val to_rst : t -> Rst_string.t + val of_rst : Rst_string.t -> t option + end = struct + type t = + { r_x : Type_of_x.t + r_y : Y_type.t + ... + last_r : bool + } with sexp + ;; + + let get_default = Qpackage.get_ezfio_default "new_keyword";; + + + ... + + end + +The following functions need to be defined + +.. code-block:: ocaml + + val read : unit -> t + val write : t -> unit + val to_rst : t -> Rst_string.t + val of_rst : Rst_string.t -> t option + + +The type `t` has to be defined in a same way in the `sig` and the `struct`. + +For each record of the type `t`, use types defined in the `Qptypes.ml` file as +much as possible. + +The `get_default` function will fetch the default values in the `ezfio_defaults` file +in the `new_keyword` block. + +For each record `r_x` of the type `t`, create a `read_r_x ()` function +and a `write_r_x r_x` function that performs the I/O in the EZFIO. +To set a default value in the `read_r_x` function, use the following template +(assuming that the `Type_of_x` is built from a `double precision` value in +the EZFIO file). + +.. code-block:: ocaml + + let read_r_x () = + if not (Ezfio.has_new_keyword_r_x ()) then + get_default "r_x" + |> Float.of_string + |> Ezfio.set_new_keyword_r_x + ; + Ezfio.get_new_keyword_r_x () + |> Type_of_x.of_float + ;; + + let write_r_x r_x = + Type_of_x.to_float r_x + |> Ezfio.set_new_keyword_r_x + ;; + + +Then, create a `read` and a `write` function as + +.. code-block:: ocaml + + let read () = + { r_x = read_r_x () ; + r_y = read_r_y () ; + ... + last_r = read_last_r () ; + } + ;; + + let write { r_x ; + r_y + ... + last_r ; + } = + write_r_x r_x; + write_r_y r_y; + ... + write_last_r last_r; + ;; + +Finally, create the functions to write an RST string as + +.. code-block:: ocaml + + let to_rst b = + Printf.sprintf " + You can put here some documentation as long as there is no equal sign. + The record entries should be indented on the right with a blank line + before and a blank line after, as they would be in a rst file. + + Here is the text for r_x + + r_x = %s + + And here is the text for r_y + + r_y = %s + + ... + Finally, the text for last_r + + last_r = %s + " + (Type_of_x.to_string b.r_x) + (Y_type.to_string b.r_y) + ... + (Bool.to_string b.last_r) + ;; + + +and you can use the generic `of_rst` function to read it back: + +.. code-block:: ocaml + + include Generic_input_of_rst;; + let of_rst = of_rst t_of_sexp;; + + + +Add module to `Input.ml` file +----------------------------- + +Append module to the `Input.ml` file. Use the name of the `Input_new_keyword.ml` without the +`.ml` suffix. + +.. code-block:: ocaml + + include Input_new_keyword;; + + +In the `qp_edit.ml` file +------------------------ + +vim search strings are given in brackets. + +1. (`/type keyword`) : Add a new entry to the keyword type corresponding to the block to add: + +.. code-block:: ocaml + + type keyword = + ... + | New_keyword + ;; + + + +2. (`/keyword_to_string`) : Add a new entry to the `keyword_to_string` function for the title of the block + +.. code-block:: ocaml + + let keyword_to_string = function + ... + | New_keyword -> "My new keyword" + ;; + + +3. (`/let get s`) : Add a new call to the to_rst function of the `Input.New_keyword` module + +.. code-block:: ocaml + + let get s = + let header = (make_header s) + and rst = let open Input in + match s with + ... + | New_keyword -> + New_keyword.(to_rst (read ())) + ... + + +4. (`/let set s`) : Add a new call to the of_rst function of the `Input.New_keyword` module + +.. code-block:: ocaml + + let open Input in + match s with + ... + | New_keyword -> write New_keyword.(of_rst, write) + ... + ;; + diff --git a/ocaml/qp_edit.ml b/ocaml/qp_edit.ml index e4672ff7..a6241882 100644 --- a/ocaml/qp_edit.ml +++ b/ocaml/qp_edit.ml @@ -44,25 +44,26 @@ let make_header kw = let get s = let header = (make_header s) - and rst = match s with + and rst = let open Input in + match s with | Full_ci -> - Input.Full_ci.(to_rst (read ())) + Full_ci.(to_rst (read ())) | Hartree_fock -> - Input.Hartree_fock.(to_rst (read ())) + Hartree_fock.(to_rst (read ())) | Mo_basis -> - Input.Mo_basis.(to_rst (read ())) + Mo_basis.(to_rst (read ())) | Electrons -> - Input.Electrons.(to_rst (read ())) + Electrons.(to_rst (read ())) | Determinants -> - Input.Determinants.(to_rst (read ())) + Determinants.(to_rst (read ())) | Cisd_sc2 -> - Input.Cisd_sc2.(to_rst (read ())) + Cisd_sc2.(to_rst (read ())) | Nuclei -> - Input.Nuclei.(to_rst (read ())) + Nuclei.(to_rst (read ())) | Ao_basis -> - Input.Ao_basis.(to_rst (read ())) + Ao_basis.(to_rst (read ())) | Bielec_integrals -> - Input.Bielec_integrals.(to_rst (read ())) + Bielec_integrals.(to_rst (read ())) in header^(Rst_string.to_string rst) ;; @@ -81,30 +82,22 @@ let set str s = let str = String.sub ~pos:index_begin ~len:l str |> Rst_string.of_string in - match s with - (* - | Full_ci -> - | Hartree_fock -> - | Mo_basis -> - *) - | Electrons -> - Input.Electrons.of_rst str - |> Input.Electrons.write - | Determinants -> - Input.Determinants.of_rst str - |> Input.Determinants.write - | Cisd_sc2 -> - Input.Cisd_sc2.of_rst str - |> Input.Cisd_sc2.write - | Nuclei -> - Input.Nuclei.of_rst str - |> Input.Nuclei.write - | Bielec_integrals -> - Input.Bielec_integrals.of_rst str - |> Input.Bielec_integrals.write - (* - | Ao_basis -> - *) + let write (of_rst,w) = + match of_rst str with + | Some data -> w data + | None -> () + in + let open Input in + match s with + | Hartree_fock -> write Hartree_fock.(of_rst, write) + | Full_ci -> write Full_ci.(of_rst, write) + | Electrons -> write Electrons.(of_rst, write) + | Cisd_sc2 -> write Cisd_sc2.(of_rst, write) + | Bielec_integrals -> write Bielec_integrals.(of_rst, write) + | Determinants -> write Determinants.(of_rst, write) + | Nuclei -> write Nuclei.(of_rst, write) + | Ao_basis -> () (* TODO *) + | Mo_basis -> () (* TODO *) ;; @@ -132,8 +125,6 @@ let run ezfio_filename = List.map ~f:get [ Ao_basis ; Mo_basis ; - Full_ci ; - Hartree_fock ; ]) in String.concat output @@ -144,7 +135,9 @@ let run ezfio_filename = Nuclei ; Electrons ; Bielec_integrals ; + Hartree_fock ; Cisd_sc2 ; + Full_ci ; Determinants ; ] in diff --git a/ocaml/qptypes_generator.ml b/ocaml/qptypes_generator.ml index 63a53775..14eee88f 100644 --- a/ocaml/qptypes_generator.ml +++ b/ocaml/qptypes_generator.ml @@ -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 diff --git a/ocaml/test_basis.ml b/ocaml/test_basis.ml index 79492101..f58d30db 100644 --- a/ocaml/test_basis.ml +++ b/ocaml/test_basis.ml @@ -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) @ diff --git a/ocaml/test_input.ml b/ocaml/test_input.ml index 613f3b1a..92469c6e 100644 --- a/ocaml/test_input.ml +++ b/ocaml/test_input.ml @@ -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" diff --git a/src/Perturbation/selection.irp.f b/src/Perturbation/selection.irp.f index 8751b818..01d8c0af 100644 --- a/src/Perturbation/selection.irp.f +++ b/src/Perturbation/selection.irp.f @@ -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