Merge pull request #2 from TApplencourt/master

Add EZFIO.cfg

.gitignore

@@ -7,3 +7,5 @@ bin/
 quantum_package_static.tar.gz
 resultsFile
 opam_installer.sh
+*.mod
+*.p

.travis.yml

@@ -1,5 +1,9 @@
 sudo: true
 
+language: python
+python:
+    - "2.6"
+
 before_script:
   - sudo apt-get update
   - sudo apt-get install gfortran liblapack-dev 
@@ -9,4 +13,4 @@ script:
   - source ./quantum_package.rc
   - cp ./src/Makefile.config.gfortran  ./src/Makefile.config
   - make build 
-
+  - ./tests/unit_test/unit_test.py

Makefile

@@ -44,6 +44,6 @@ ocaml:
 	$(MAKE) ocaml/Qptypes.ml
 
 veryclean:
-	rm -f EZFIO
+	rm -rf EZFIO
 	$(MAKE) EZFIO
 	$(MAKE) -C src veryclean

data/ezfio_defaults/bi_integrals.ezfio_default

@@ -0,0 +1,9 @@
+bielec_integrals
+  read_ao_integrals          False
+  read_mo_integrals          False
+  write_ao_integrals         False
+  write_mo_integrals         False
+  threshold_ao               1.e-15
+  threshold_mo               1.e-15
+  direct                     False
+

data/ezfio_defaults/cisd.ezfio_default

@@ -0,0 +1,4 @@
+cisd_selected
+  n_det_max_cisd         10000
+  pt2_max                    1.e-4
+

data/ezfio_defaults/cisd_sc2.ezfio_default

@@ -0,0 +1,5 @@
+cisd_sc2_selected
+  n_det_max_cisd_sc2         10000
+  pt2_max                    1.e-4
+  do_pt2_end                 True
+

data/ezfio_defaults/determinants.ezfio_default

@@ -0,0 +1,9 @@
+determinants
+  n_states                   1
+  n_states_diag              determinants_n_states
+  n_det_max_jacobi           1000
+  threshold_generators       0.99
+  threshold_selectors        0.999
+  read_wf                    False
+  s2_eig                     False
+  only_single_double_dm      False

data/ezfio_defaults/properties.ezfio_default

@@ -0,0 +1,2 @@
+properties 
+  z_one_point                3.9

ocaml/Input.ml

@@ -7,6 +7,7 @@ include Input_ao_basis;;
 include Input_bi_integrals;;
 include Input_bitmasks;;
 include Input_cisd_sc2;;
+include Input_cisd_sc2_selected;;
 include Input_determinants;;
 include Input_electrons;;
 include Input_full_ci;;
@@ -14,4 +15,3 @@ include Input_hartree_fock;;
 include Input_mo_basis;;
 include Input_nuclei;;
 
-

ocaml/Input_full_ci.ml

@@ -1,153 +0,0 @@
-open Qptypes;;
-open Qputils;;
-open Core.Std;;
-
-module Full_ci : sig
-  type t = 
-    { n_det_max_fci      : Det_number_max.t;
-      pt2_max            : PT2_energy.t;
-      do_pt2_end         : bool;
-      var_pt2_ratio      : Normalized_float.t;
-    } with sexp
-  ;;
-  val read  : unit -> t option
-  val write : t-> unit
-  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_det_max_fci      : Det_number_max.t;
-      pt2_max            : PT2_energy.t;
-      do_pt2_end         : bool;
-      var_pt2_ratio      : Normalized_float.t;
-    } with sexp
-  ;;
-
-  let get_default = Qpackage.get_ezfio_default "full_ci";;
-
-  let read_n_det_max_fci () = 
-    if not (Ezfio.has_full_ci_n_det_max_fci ()) then
-       get_default "n_det_max_fci"
-       |> Int.of_string
-       |> Ezfio.set_full_ci_n_det_max_fci
-    ;
-    Ezfio.get_full_ci_n_det_max_fci ()
-    |> 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_var_pt2_ratio () =
-    if not (Ezfio.has_full_ci_var_pt2_ratio ()) then
-       get_default "var_pt2_ratio"
-       |> Float.of_string
-       |> Ezfio.set_full_ci_var_pt2_ratio
-    ;
-    Ezfio.get_full_ci_var_pt2_ratio ()
-    |> Normalized_float.of_float
-  ;;
-
-  let write_var_pt2_ratio ratio =
-    Normalized_float.to_float ratio
-    |> Ezfio.set_full_ci_var_pt2_ratio
-  ;;
-
-  let read_pt2_max () = 
-    if not (Ezfio.has_full_ci_pt2_max ()) then
-       get_default "pt2_max"
-       |> Float.of_string
-       |> Ezfio.set_full_ci_pt2_max
-    ;
-    Ezfio.get_full_ci_pt2_max ()
-    |> 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"
-       |> Bool.of_string
-       |> Ezfio.set_full_ci_do_pt2_end
-    ;
-    Ezfio.get_full_ci_do_pt2_end ()
-  ;;
-
-  let write_do_pt2_end =
-    Ezfio.set_full_ci_do_pt2_end
-  ;;
-
-
-  let read () = 
-    Some
-    { n_det_max_fci = read_n_det_max_fci ();
-      pt2_max       = read_pt2_max ();
-      do_pt2_end    = read_do_pt2_end ();
-      var_pt2_ratio = read_var_pt2_ratio ();
-    }
-  ;;
-
-
-  let write { n_det_max_fci ;
-              pt2_max       ;
-              do_pt2_end    ;
-              var_pt2_ratio ;
-            } = 
-     write_n_det_max_fci n_det_max_fci;
-     write_pt2_max       pt2_max;
-     write_do_pt2_end    do_pt2_end;
-     write_var_pt2_ratio var_pt2_ratio;
-  ;;
-
-  let to_string b =
-    Printf.sprintf "
-n_det_max_fci = %s
-pt2_max = %s
-do_pt2_end = %s
-var_pt2_ratio = %s
-"
-        (Det_number_max.to_string b.n_det_max_fci)
-        (PT2_energy.to_string b.pt2_max)
-        (Bool.to_string b.do_pt2_end)
-        (Normalized_float.to_string b.var_pt2_ratio)
-    ;;
-
-  let to_rst b =
-    Printf.sprintf "
-Stop when the `n_det` > `n_det_max_fci` ::
-
-  n_det_max_fci = %s
-
-Stop when -E(PT2) < `pt2_max` ::
-
-  pt2_max = %s
-
-Compute E(PT2) at the end ::
-
-  do_pt2_end = %s
-
-Target energy ratio variational/(variational+PT2) ::
-
-  var_pt2_ratio = %s
-"
-        (Det_number_max.to_string b.n_det_max_fci)
-        (PT2_energy.to_string b.pt2_max)
-        (Bool.to_string b.do_pt2_end)
-        (Normalized_float.to_string b.var_pt2_ratio)
-    |> Rst_string.of_string
-    ;;
-
-  include Generic_input_of_rst;;
-  let of_rst = of_rst t_of_sexp;;
-
-
-end
-
-

ocaml/Input_hartree_fock.ml

@@ -1,128 +0,0 @@
-open Qptypes;;
-open Qputils;;
-open Core.Std;;
-
-module Hartree_fock : sig
-  type t = 
-    { n_it_scf_max       : Strictly_positive_int.t;
-      thresh_scf         : Threshold.t;
-      guess              : MO_guess.t;
-    } with sexp
-  ;;
-  val read  : unit -> t option
-  val write : t -> unit
-  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_it_scf_max       : Strictly_positive_int.t;
-      thresh_scf         : Threshold.t;
-      guess              : MO_guess.t;
-    } with sexp
-  ;;
-
-  let get_default = Qpackage.get_ezfio_default "hartree_fock";;
-
-  let read_n_it_scf_max () = 
-    if not (Ezfio.has_hartree_fock_n_it_scf_max ()) then
-       get_default "n_it_scf_max"
-       |> Int.of_string
-       |> Ezfio.set_hartree_fock_n_it_scf_max
-    ;
-    Ezfio.get_hartree_fock_n_it_scf_max ()
-    |> Strictly_positive_int.of_int
-  ;;
-
-  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
-  ;;
-
-  let write_thresh_scf thresh_scf =
-    Threshold.to_float thresh_scf
-    |> Ezfio.set_hartree_fock_thresh_scf
-  ;;
-
-  let read_guess () = 
-    if not (Ezfio.has_hartree_fock_guess ()) then
-      get_default "guess"
-      |> String.strip ~drop:(fun x -> x = '"')
-      |> Ezfio.set_hartree_fock_guess
-    ;
-    Ezfio.get_hartree_fock_guess ()
-    |> MO_guess.of_string
-  ;;
-
-  let write_guess guess =
-    MO_guess.to_string guess
-    |> Ezfio.set_hartree_fock_guess
-  ;;
-
-  let read () = 
-    Some
-    { n_it_scf_max       = read_n_it_scf_max ();
-      thresh_scf         = read_thresh_scf ();
-      guess              = read_guess ();
-    }
-  ;;
-
-
-  let write { n_it_scf_max ;
-              thresh_scf ;
-              guess      ;
-            } =
-    write_n_it_scf_max n_it_scf_max;
-    write_thresh_scf thresh_scf; 
-    write_guess  guess
-  ;;
-
-
-  let to_string b =
-    Printf.sprintf "
-n_it_scf_max = %s
-thresh_scf  = %s
-guess       = %s
-"
-      (Strictly_positive_int.to_string b.n_it_scf_max)
-      (Threshold.to_string b.thresh_scf)
-      (MO_guess.to_string b.guess)
-  ;;
-
-  let to_rst b =
-    Printf.sprintf "
-Type of MO guess [ Huckel | HCore ] ::
-
-  guess = %s
-
-Max number of SCF iterations ::
-
-  n_it_scf_max = %s
-
-SCF convergence criterion (on energy) ::
-
-  thresh_scf = %s
-
-"
-      (MO_guess.to_string b.guess)
-      (Strictly_positive_int.to_string b.n_it_scf_max)
-      (Threshold.to_string b.thresh_scf)
-    |> Rst_string.of_string
-  ;;
-
-  include Generic_input_of_rst;;
-  let of_rst = of_rst t_of_sexp;;
-
-end
-
-

ocaml/Input_mo_basis.ml

@@ -2,27 +2,21 @@ open Qptypes;;
 open Qputils;;
 open Core.Std;;
 
+type t_mo = 
+  { mo_tot_num      : MO_number.t ;
+    mo_label        : MO_label.t;
+    mo_occ          : MO_occ.t array;
+    mo_coef         : (MO_coef.t array) array;
+    ao_md5          : MD5.t;
+  } with sexp
+
 module Mo_basis : sig
-  type t = 
+  type t =  t_mo
-    { mo_tot_num      : MO_number.t ;
-      mo_label        : MO_label.t;
-      mo_occ          : MO_occ.t array;
-      mo_coef         : (MO_coef.t array) array;
-      ao_md5          : MD5.t;
-    } with sexp
-  ;;
   val read : unit -> t option
   val to_string : t -> string
   val to_rst : t -> Rst_string.t
 end = struct
-  type t = 
+  type t = t_mo
-    { mo_tot_num      : MO_number.t ;
-      mo_label        : MO_label.t;
-      mo_occ          : MO_occ.t array;
-      mo_coef         : (MO_coef.t array) array;
-      ao_md5          : MD5.t;
-    } with sexp
-  ;;
 
   let get_default = Qpackage.get_ezfio_default "mo_basis";;
 

ocaml/Qpackage.ml

@@ -71,8 +71,8 @@ let executables = lazy (
 )
 
 
-let get_ezfio_default directory data =
+
-  let filename = root^"/data/ezfio_defaults" in
+let get_ezfio_default_in_file ~directory ~data ~filename =
   let lines = In_channel.with_file filename ~f:(fun in_channel ->
     In_channel.input_lines in_channel) in
   let rec find_dir = function
@@ -93,8 +93,10 @@ let get_ezfio_default directory data =
           begin
             match (String.lsplit2 ~on:' ' (String.strip line)) with
               | Some (l,r) -> 
-                if (l = data) then (String.lowercase (String.strip r))
+                if (l = data) then 
-                else find_data rest
+                  String.lowercase (String.strip r)
+                else
+                  find_data rest
               | None -> raise Not_found
           end
     | [] -> raise Not_found
@@ -102,3 +104,23 @@ let get_ezfio_default directory data =
   find_dir lines
     |> find_data ;
 ;;
+
+let get_ezfio_default directory data =
+  let dirname = root^"/data/ezfio_defaults/" in
+  
+  let rec aux = function 
+  | []           -> raise Not_found
+  | filename :: tail ->
+    let filename = 
+      dirname^filename
+    in
+    try
+      get_ezfio_default_in_file ~directory ~data ~filename
+    with
+    | Not_found -> aux tail
+  in
+  Sys.readdir dirname
+  |> Array.to_list
+  |> aux 
+;;
+

ocaml/qp_edit.ml

@@ -13,6 +13,7 @@ type keyword =
 | Ao_basis
 | Bielec_integrals
 | Cisd_sc2
+| Cisd_sc2_selected
 | Determinants
 | Electrons
 | Full_ci
@@ -26,6 +27,7 @@ let keyword_to_string = function
 | Ao_basis         -> "AO basis"
 | Bielec_integrals -> "Two electron integrals"
 | Cisd_sc2         -> "CISD (SC)^2"
+| Cisd_sc2_selected -> "CISD (SC)^2 selected"
 | Determinants     -> "Determinants"
 | Electrons        -> "Electrons"
 | Full_ci          -> "Selected Full-CI"
@@ -80,6 +82,8 @@ let get s =
            f Electrons.(read, to_rst)
          | Cisd_sc2 ->
            f Cisd_sc2.(read, to_rst)
+         | Cisd_sc2_selected -> 
+           f Cisd_sc2_selected.(read, to_rst)
          | Nuclei ->
            f Nuclei.(read, to_rst)
          | Ao_basis ->
@@ -129,6 +133,7 @@ let set str s =
         | Full_ci          -> write Full_ci.(of_rst, write) s
         | Electrons        -> write Electrons.(of_rst, write) s
         | Cisd_sc2         -> write Cisd_sc2.(of_rst, write) s
+        | Cisd_sc2_selected -> write Cisd_sc2_selected.(of_rst, write) s
         | Bielec_integrals -> write Bielec_integrals.(of_rst, write) s
         | Determinants     -> write Determinants.(of_rst, write) s
         | Nuclei           -> write Nuclei.(of_rst, write) s
@@ -179,6 +184,7 @@ let run check_only ezfio_filename =
       Bielec_integrals ;
       Hartree_fock ;
       Cisd_sc2 ;
+      Cisd_sc2_selected ;
       Full_ci ;
       Mo_basis;
       Determinants ;

scripts/ezfio_interface.py

@@ -1,333 +0,0 @@
-#!/usr/bin/env python
-# -*- coding: utf-8 -*-
-"""
-Take a path in argv
-Check if EZFIO.cfg exists.
-EZFIO.cfg are in MODULE directories.
-create : ezfio_interface.irp.f
-         folder_ezfio_inteface_config
-
-Example EZFIO.cfg:
-```
-[thresh_SCF]
-doc: Threshold on the convergence of the Hartree Fock energy
-type: Threshold
-default: 1.e-10
-
-[do_pt2_end]
-type: logical
-doc: If true, compute the PT2 at the end of the selection
-default: true
-```
-
-"""
-
-import sys
-import os
-import os.path
-
-import ConfigParser
-
-from collections import defaultdict
-from collections import namedtuple
-
-Type = namedtuple('Type', 'ocaml fortran')
-def bool_convertor(b):
-  return ( b.lower() in [ "true", ".true." ] )
-
-
-def get_type_dict():
-    """
-    This function makes the correspondance between the type of value read in
-    ezfio.cfg into the f90 and Ocam Type
-    return fancy_type[fancy_type] = namedtuple('Type', 'ocaml fortran')
-    For example fancy_type['Ndet'].fortran = interger
-                                  .ocaml   = int
-    """
-
-    # ~#~#~#~ #
-    # I n i t #
-    # ~#~#~#~ #
-
-    # Dict to change ocaml LowLevel type into FortranLowLevel type
-    ocaml_to_fortran = {"int": "integer",
-                        "float": "double precision",
-                        "logical": "logical",
-                        "string": "character*60"}
-
-    fancy_type = defaultdict(dict)
-
-    # ~#~#~#~#~#~#~#~ #
-    # R a w _ t y p e #
-    # ~#~#~#~#~#~#~#~ #
-
-    fancy_type['integer'] = Type("int", "integer")
-    fancy_type['int'] = Type("int", "integer")
-
-    fancy_type['float'] = Type("float", "double precision")
-    fancy_type['double precision'] = Type("float", "double precision")
-
-    fancy_type['logical'] = Type("bool", "logical")
-    fancy_type['bool'] = Type("bool", "logical")
-
-    # ~#~#~#~#~#~#~#~ #
-    # q p _ t y p e s #
-    # ~#~#~#~#~#~#~#~ #
-
-    src = os.environ['QPACKAGE_ROOT'] + "/ocaml/qptypes_generator.ml"
-
-    with open(src, "r") as f:
-        l = [i for i in f.read().splitlines() if i.strip().startswith("*")]
-
-    for i in l:
-        ocaml_fancy_type = i.split()[1].strip()
-        ocaml_type = i.split()[3]
-        fortran_type = ocaml_to_fortran[ocaml_type]
-
-        fancy_type[ocaml_fancy_type] = Type(ocaml_type, fortran_type)
-
-    return dict(fancy_type)
-
-
-type_dict = get_type_dict()
-
-
-def get_dict_config_file(config_file_path, module_lower):
-    """
-    Input:
-        config_file_path is the config file path
-            (for example FULL_PATH/EZFIO.cfg)
-        module_lower is the MODULE name lowered
-            (Ex fullci)
-
-    Return a dict d[provider_name] = {type,
-                                      doc,
-                                      ezfio_name,
-                                      ezfio_dir,
-                                      interface,
-                                      default}
-
-    Type       : Is a fancy_type named typle who containt fortran and ocaml type
-    doc        : Is the doc
-    ezfio_name : Will be the name of the file
-    ezfio_dir  : Will be the folder who containt the ezfio_name
-        * /ezfio_dir/ezfio_name
-        * equal to MODULE_lower name for the moment.
-    interface  : The provider is a imput or a output
-    if is a output:
-        default    : The default value
-
-    """
-    # ~#~#~#~ #
-    # I n i t #
-    # ~#~#~#~ #
-
-    d = defaultdict(dict)
-    l_info_required = ["doc", "interface"]
-    l_info_optional = ["ezfio_name"]
-
-    # ~#~#~#~#~#~#~#~#~#~#~ #
-    # L o a d _ C o n f i g #
-    # ~#~#~#~#~#~#~#~#~#~#~ #
-
-    config_file = ConfigParser.ConfigParser()
-    config_file.readfp(open(config_file_path))
-
-    # ~#~#~#~#~#~#~#~#~ #
-    # F i l l _ d i c t #
-    # ~#~#~#~#~#~#~#~#~ #
-
-    def error(o, p, c):
-        "o option ; p provider_name ;c config_file_path"
-        print "You need a {0} for {1} in {2}".format(o, p, c)
-
-    for section in config_file.sections():
-        # pvd = provider
-        pvd = section.lower()
-
-        # Create the dictionary who containt the value per default
-        d_default = {"ezfio_name": pvd}
-
-        # Set the ezfio_dir
-        d[pvd]["ezfio_dir"] = module_lower
-
-        # Check if type if avalaible
-        type_ = config_file.get(section, "type")
-        if type_ not in type_dict:
-            print "{0} not avalaible. Choose in:".format(type_)
-            print ", ".join([i for i in type_dict])
-            sys.exit(1)
-        else:
-            d[pvd]["type"] = type_dict[type_]
-
-        # Fill the dict with REQUIRED information
-        for option in l_info_required:
-            try:
-                d[pvd][option] = config_file.get(section, option)
-            except ConfigParser.NoOptionError:
-                error(option, pvd, config_file_path)
-                sys.exit(1)
-
-        # Fill the dict with OPTIONAL information
-        for option in l_info_optional:
-            try:
-                d[pvd][option] = config_file.get(section, option).lower()
-            except ConfigParser.NoOptionError:
-                d[pvd][option] = d_default[option]
-
-        # If interface is output we need a default value information
-        if d[pvd]["interface"] == "output":
-            try:
-                d[pvd]["default"] = config_file.get(section, "default")
-            except ConfigParser.NoOptionError:
-                error("default", pvd, config_file_path)
-                sys.exit(1)
-
-    return dict(d)
-
-
-def create_ezfio_provider(dict_ezfio_cfg):
-    """
-    From dict d[provider_name] = {type,
-                                  doc,
-                                  ezfio_name,
-                                  ezfio_dir,
-                                  interface,
-                                  default}
-    create the a list who containt all the code for the provider
-    return [code, ...]
-    """
-    from ezfio_with_default import EZFIO_Provider
-
-    dict_code_provider = dict()
-
-    ez_p = EZFIO_Provider()
-    for provider_name, dict_info in dict_ezfio_cfg.iteritems():
-        if "default" in dict_info:
-            ez_p.set_type(dict_info['type'].fortran)
-            ez_p.set_name(provider_name)
-            ez_p.set_doc(dict_info['doc'])
-            ez_p.set_ezfio_dir(dict_info['ezfio_dir'])
-            ez_p.set_ezfio_name(dict_info['ezfio_name'])
-            ez_p.set_default(dict_info['default'])
-
-            ez_p.set_output("output_%s" % dict_info['ezfio_dir'])
-            dict_code_provider[provider_name] = str(ez_p)
-
-    return dict_code_provider
-
-
-def save_ezfio_provider(path_head, dict_code_provider):
-    """
-    Write in path_head/"ezfio_interface.irp.f" the value of dict_code_provider
-    """
-
-    path = "{0}/ezfio_interface.irp.f".format(path_head)
-
-#    print "Path = {}".format(path)
-
-    try:
-        f = open(path, "r")
-    except IOError:
-        old_output = ""
-    else:
-        old_output = f.read()
-        f.close()
-
-    output =   "! DO NOT MODIFY BY HAND\n" + \
-               "! Created by $QPACKAGE_ROOT/scripts/ezfio_interface.py\n" + \
-               "! from file {0}/EZFIO.cfg\n".format(path_head) + \
-               "\n" 
-    for provider_name, code in dict_code_provider.iteritems():
-        output += code + "\n"
-
-    if output != old_output:
-        with open(path, "w") as f:
-            f.write(output)
-
-
-def create_ezfio_config(dict_ezfio_cfg, opt, module_lower):
-    """
-    From dict_ezfio_cfg[provider_name] = {type, default, ezfio_name,ezfio_dir,doc}
-    Return the string ezfio_interface_config
-    """
-
-    result = [module_lower]
-    lenmax = max([len(i) for i in dict_ezfio_cfg]) + 2
-    l = sorted(dict_ezfio_cfg.keys())
-    for provider_name in l:
-        provider_info = dict_ezfio_cfg[provider_name]
-        s = "  {0} {1}".format(
-            provider_name.lower().ljust(lenmax),
-            provider_info["type"].fortran)
-        result.append(s)
-    return "\n".join(result)
-
-
-def save_ezfio_config(module_lower, str_ezfio_config):
-    """
-    Write the str_ezfio_config in
-    $QPACKAGE_ROOT/EZFIO/{0}.ezfio_interface_config".format(module_lower)
-    """
-
-    ezfio_dir = "{0}/EZFIO".format(os.environ['QPACKAGE_ROOT'])
-    path = "{0}/config/{1}.ezfio_interface_config".format(ezfio_dir,
-                                                          module_lower)
-
-#    print "Path = {}".format(path)
-
-    try:
-        f = open(path, "r")
-    except IOError:
-        old_output = ""
-    else:
-        old_output = f.read()
-        f.close()
-
-    if str_ezfio_config != old_output:
-        with open(path, "w") as f:
-            f.write(str_ezfio_config)
-
-
-def main():
-    """
-    Two condition:
-        -Take the EZFIO.cfg path in arg
-        or
-        -Look if EZFIO.cfg is present in the pwd
-    """
-
-    try:
-        config_file_path = sys.argv[1]
-    except:
-        config_file_path = "EZFIO.cfg"
-        if "EZFIO.cfg" not in os.listdir(os.getcwd()):
-            sys.exit(0)
-
-    config_file_path = os.path.expanduser(config_file_path)
-    config_file_path = os.path.expandvars(config_file_path)
-    config_file_path = os.path.abspath(config_file_path)
-#    print config_file_path
-
-    path_dirname = os.path.dirname(config_file_path)
-    module = [i for i in path_dirname.split("/") if i][-1]
-    module_lower = module.lower()
-
-#    print "Read {0}".format(config_file_path)
-    dict_info_provider = get_dict_config_file(config_file_path, module_lower)
-
-#    print "Generating the ezfio_interface.irp.f: \n"
-    d_config = create_ezfio_provider(dict_info_provider)
-
-#    print "Saving the ezfio_interface.irp.f"
-    save_ezfio_provider(path_dirname, d_config)
-
-#    print "Generating the ezfio_config"
-    config_ezfio = create_ezfio_config(dict_info_provider, "config", module_lower)
-
-#    print "Saving ezfio_config"
-    save_ezfio_config(module_lower, config_ezfio)
-
-
-if __name__ == "__main__":
-    main()

scripts/ezfio_interface/convert_ezfio.sh

@@ -0,0 +1,5 @@
+#!/bin/bash
+#  Convert a old ezfio file (with option.irp.f ezfio_default)
+# into a new EZFIO.cfg type
+mv $1/Hartree_Fock $1/hartree_fock
+mv $1/hartree_Fock/thresh_SCF $1/hartree_fock/thresh_scf

scripts/ezfio_interface/ei_handler.py

@@ -0,0 +1,640 @@
+#!/usr/bin/env python
+# -*- coding: utf-8 -*-
+"""
+Take a path in argv
+Check if EZFIO.cfg exists.
+EZFIO.cfg are in MODULE directories.
+create : ezfio_interface.irp.f
+         folder_ezfio_inteface_config
+Ezfio_dir : is equal to MODULE.lower!
+
+
+Format specification :
+    [provider_name] : the name of the provider in irp.f90
+    - doc        : Is the doc
+    - Type       : Is a fancy_type support by the ocaml
+    - ezfio_name : Will be the name of the file for the ezfio
+        (optional by default is the name of the provider)
+    - interface  : The provider is a imput or a output
+    - default : The default value if interface == input:
+    - size : Is the string read in ezfio.cgf who containt the size information
+             (like 1 or =sum(ao_num) or (ao_num,3) )
+
+Example EZFIO.cfg:
+```
+[thresh_SCF]
+doc: Threshold on the convergence of the Hartree Fock energy
+type: Threshold
+default: 1.e-10
+interface: input
+size: 1
+
+[energy]
+type: double precision
+doc: Calculated HF energy
+interface: output
+```
+
+"""
+
+import sys
+import os
+import os.path
+
+import ConfigParser
+
+from collections import defaultdict
+from collections import namedtuple
+
+Type = namedtuple('Type', 'fancy ocaml fortran')
+
+
+def is_bool(str_):
+    """
+    Take a string, if is a bool return the convert into
+        fortran and ocaml one.
+    """
+    if str_.lower() in ['true', '.true.']:
+        return Type(None, "True", ".True.")
+    elif str_.lower() in ['false', '.False.']:
+        return Type(None, "False", ".False")
+    else:
+        raise TypeError
+
+
+def get_type_dict():
+    """
+    This function makes the correspondance between the type of value read in
+    ezfio.cfg into the f90 and Ocam Type
+    return fancy_type[fancy_type] = namedtuple('Type', 'ocaml fortran')
+    For example fancy_type['Ndet'].fortran = interger
+                                  .ocaml   = int
+    """
+    # ~#~#~#~#~ #
+    # P i c l e #
+    # ~#~#~#~#~ #
+
+    import cPickle as pickle
+
+    from os import listdir
+
+    qpackage_root = os.environ['QPACKAGE_ROOT']
+
+    fancy_type_pickle = qpackage_root + "/scripts/ezfio_interface/fancy_type.p"
+
+    if fancy_type_pickle in listdir(os.getcwd()):
+        fancy_type = pickle.load(open(fancy_type_pickle, "rb"))
+        return fancy_type
+
+    # ~#~#~#~ #
+    # I n i t #
+    # ~#~#~#~ #
+
+    fancy_type = defaultdict(dict)
+
+    # ~#~#~#~#~#~#~#~ #
+    # R a w _ t y p e #
+    # ~#~#~#~#~#~#~#~ #
+
+    fancy_type['integer'] = Type(None, "int", "integer")
+    fancy_type['int'] = Type(None, "int", "integer")
+
+    fancy_type['float'] = Type(None, "float", "double precision")
+    fancy_type['double precision'] = Type(None, "float", "double precision")
+
+    fancy_type['logical'] = Type(None, "bool", "logical")
+    fancy_type['bool'] = Type(None, "bool", "logical")
+
+    fancy_type['MO_guess'] = Type("MO_guess", "string", "character*(32)")
+
+    fancy_type['character*(32)'] = Type(None, "string", "character*(32)")
+    fancy_type['character*(60)'] = Type(None, "string", "character*(60)")
+    fancy_type['character*(256)'] = Type(None, "string", "character*(256)")
+
+    # ~#~#~#~#~#~#~#~ #
+    # q p _ t y p e s #
+    # ~#~#~#~#~#~#~#~ #
+
+    # Dict to change ocaml LowLevel type into FortranLowLevel type
+    ocaml_to_fortran = {"int": "integer",
+                        "float": "double precision",
+                        "logical": "logical",
+                        "string": "character*32"}
+
+    # Read and parse qptype
+    src = qpackage_root + "/ocaml/qptypes_generator.ml"
+    with open(src, "r") as f:
+        l = [i for i in f.read().splitlines() if i.strip().startswith("*")]
+
+    # Read the fancy_type, the ocaml. and convert the ocam to the fortran
+    for i in l:
+        str_fancy_type = i.split()[1].strip()
+        str_ocaml_type = i.split()[3]
+        str_fortran_type = ocaml_to_fortran[str_ocaml_type]
+
+        fancy_type[str_fancy_type] = Type(str_fancy_type,
+                                          str_ocaml_type,
+                                          str_fortran_type)
+
+    # ~#~#~#~#~#~#~#~ #
+    # F i n a l i z e #
+    # ~#~#~#~#~#~#~#~ #
+
+    pickle.dump(dict(fancy_type), open(fancy_type_pickle, "wb"))
+
+    return dict(fancy_type)
+
+
+type_dict = get_type_dict()
+
+
+def get_dict_config_file(config_file_path, module_lower):
+    """
+    Input:
+        config_file_path is the config file path
+            (for example FULL_PATH/EZFIO.cfg)
+        module_lower is the MODULE name lowered
+            (Ex fullci)
+
+    Return a dict d[provider_name] = {type,
+                                      doc,
+                                      ezfio_name,
+                                      ezfio_dir,
+                                      size,
+                                      interface,
+                                      default}
+
+    - Type       : Is a Type named tuple who containt
+                    fortran and ocaml type
+    - doc        : Is the doc
+    - ezfio_name : Will be the name of the file
+    - ezfio_dir  : Will be the folder who containt the ezfio_name
+        * /ezfio_dir/ezfio_name
+        * equal to MODULE_lower name for the moment.
+    - interface  : The provider is a imput or a output
+    - default : The default value /!\ stored in a Type named type!
+                   if interface == output
+    - size : Is the string read in ezfio.cgf who containt the size information
+         (like 1 or =sum(ao_num))
+    """
+    # ~#~#~#~ #
+    # I n i t #
+    # ~#~#~#~ #
+
+    d = defaultdict(dict)
+    l_info_required = ["doc", "interface"]
+    l_info_optional = ["ezfio_name", "size"]
+
+    # ~#~#~#~#~#~#~#~#~#~#~ #
+    # L o a d _ C o n f i g #
+    # ~#~#~#~#~#~#~#~#~#~#~ #
+
+    config_file = ConfigParser.ConfigParser()
+    config_file.readfp(open(config_file_path))
+
+    # ~#~#~#~#~#~#~#~#~ #
+    # F i l l _ d i c t #
+    # ~#~#~#~#~#~#~#~#~ #
+
+    def error(o, p, c):
+        "o option ; p provider_name ;c config_file_path"
+        print "You need a {0} for {1} in {2}".format(o, p, c)
+
+    for section in config_file.sections():
+        # pvd = provider
+        pvd = section.lower()
+
+        # Create the dictionary who containt the value per default
+        d_default = {"ezfio_name": pvd}
+
+        # Set the ezfio_dir
+        d[pvd]["ezfio_dir"] = module_lower
+
+        # Check if type if avalaible
+        type_ = config_file.get(section, "type")
+        if type_ not in type_dict:
+            print "{0} not avalaible. Choose in:".format(type_)
+            print ", ".join(sorted([i for i in type_dict]))
+            sys.exit(1)
+        else:
+            d[pvd]["type"] = type_dict[type_]
+
+        # Fill the dict with REQUIRED information
+        for option in l_info_required:
+            try:
+                d[pvd][option] = config_file.get(section, option)
+            except ConfigParser.NoOptionError:
+                error(option, pvd, config_file_path)
+                sys.exit(1)
+
+        # Fill the dict with OPTIONAL information
+        for option in l_info_optional:
+            try:
+                d[pvd][option] = config_file.get(section, option).lower()
+            except ConfigParser.NoOptionError:
+                if option in d_default:
+                    d[pvd][option] = d_default[option]
+
+        # If interface is input we need a default value information
+        if d[pvd]["interface"] == "input":
+            try:
+                default_raw = config_file.get(section, "default")
+            except ConfigParser.NoOptionError:
+                error("default", pvd, config_file_path)
+                sys.exit(1)
+
+            try:
+                d[pvd]["default"] = is_bool(default_raw)
+            except TypeError:
+                d[pvd]["default"] = Type(None, default_raw, default_raw)
+
+    return dict(d)
+
+
+def create_ezfio_provider(dict_ezfio_cfg):
+    """
+    From dict d[provider_name] = {type,
+                                  doc,
+                                  ezfio_name,
+                                  ezfio_dir,
+                                  interface,
+                                  default
+                                  size}
+    create the a list who containt all the code for the provider
+    return [code, ...]
+    """
+    from ezfio_generate_provider import EZFIO_Provider
+
+    dict_code_provider = dict()
+
+    ez_p = EZFIO_Provider()
+    for provider_name, dict_info in dict_ezfio_cfg.iteritems():
+        if "default" in dict_info:
+            ez_p.set_type(dict_info['type'].fortran)
+            ez_p.set_name(provider_name)
+            ez_p.set_doc(dict_info['doc'])
+            ez_p.set_ezfio_dir(dict_info['ezfio_dir'])
+            ez_p.set_ezfio_name(dict_info['ezfio_name'])
+            ez_p.set_output("output_%s" % dict_info['ezfio_dir'])
+
+            dict_code_provider[provider_name] = str(ez_p)
+
+    return dict_code_provider
+
+
+def save_ezfio_provider(path_head, dict_code_provider):
+    """
+    Write in path_head/"ezfio_interface.irp.f" the value of dict_code_provider
+    """
+
+    path = "{0}/ezfio_interface.irp.f".format(path_head)
+
+    try:
+        f = open(path, "r")
+    except IOError:
+        old_output = ""
+    else:
+        old_output = f.read()
+        f.close()
+
+    l_output = ["! DO NOT MODIFY BY HAND",
+                "! Created by $QPACKAGE_ROOT/scripts/ezfio_interface.py",
+                "! from file {0}/EZFIO.cfg".format(path_head),
+                "\n"]
+
+    l_output += [code for code in dict_code_provider.values()]
+
+    output = "\n".join(l_output)
+
+    if output != old_output:
+        with open(path, "w") as f:
+            f.write(output)
+
+
+def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
+    """
+    From dict_ezfio_cfg[provider_name] = {type, default, ezfio_name,ezfio_dir,doc}
+    Return the string ezfio_interface_config
+    """
+
+    def size_format_to_ezfio(size_raw):
+        """
+        If size_raw == "=" is a formula -> do nothing; return
+        If the value are between parenthses ->  do nothing; return
+        Else put it in parenthsesis
+        """
+
+        size_raw = str(size_raw)
+        if any([size_raw.startswith('='),
+                size_raw.startswith("(") and size_raw.endswith(")")]):
+            size_convert = size_raw
+        else:
+            size_convert = "({0})".format(size_raw)
+        return size_convert
+
+    def create_format_string(size):
+        """
+        Take a size number and
+            return the string format for being right align with this offset
+        """
+        return "{{0:<{0}}}".format(size).format
+
+    # ~#~#~#~#~#~#~#~#~#~#~# #
+    #  F o r m a t _ i n f o #
+    # ~#~#~#~#~#~#~#~#~#~#~# #
+
+    lenmax_name = max([len(i) for i in dict_ezfio_cfg])
+    lenmax_type = max([len(i["type"].fortran)
+                       for i in dict_ezfio_cfg.values()])
+
+    str_name_format = create_format_string(lenmax_name + 2)
+    str_type_format = create_format_string(lenmax_type + 2)
+
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+    #  C r e a t e _ t h e _ s t r i n g #
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+
+    # Checking is many ezfio_dir provided
+    l_ezfio_dir = [d['ezfio_dir'] for d in dict_ezfio_cfg.values()]
+
+    if not l_ezfio_dir.count(l_ezfio_dir[0]) == len(l_ezfio_dir):
+        print >> sys.stderr, "You have many ezfio_dir. Not supported yet"
+        raise TypeError
+    else:
+        result = [l_ezfio_dir[0]]
+
+    for provider_name, provider_info in sorted(dict_ezfio_cfg.iteritems()):
+
+        # Get the value from dict
+        name_raw = provider_name.lower()
+        fortran_type_raw = provider_info["type"].fortran
+
+        if "size" in provider_info and not provider_info["size"] == "1":
+            size_raw = provider_info["size"]
+        else:
+            size_raw = None
+
+        # It is the last so we don't need to right align it
+        str_size = size_format_to_ezfio(size_raw) if size_raw else ""
+
+        # Get the string in to good format (left align and co)
+        str_name = str_name_format(name_raw)
+        str_fortran_type = str_type_format(fortran_type_raw)
+
+        # Return the string
+        if config_or_default == "config":
+            s = "  {0} {1} {2}".format(str_name, str_fortran_type, str_size)
+        elif config_or_default == "default":
+            try:
+                str_value = provider_info["default"].ocaml
+            except KeyError:
+                continue
+            else:
+                s = "  {0} {1}".format(str_name, str_value)
+        else:
+            raise KeyError
+        # Append
+        result.append(s)
+
+    return "\n".join(result)
+
+
+def create_ezfio_config(dict_ezfio_cfg):
+    return create_ezfio_stuff(dict_ezfio_cfg,
+                              config_or_default="config")
+
+
+def save_ezfio_config(module_lower, str_ezfio_config):
+    """
+    Write the str_ezfio_config in
+    "$QPACKAGE_ROOT/EZFIO/{0}.ezfio_interface_config".format(module_lower)
+    """
+
+    root_ezfio = "{0}/EZFIO".format(os.environ['QPACKAGE_ROOT'])
+    path = "{0}/config/{1}.ezfio_interface_config".format(root_ezfio,
+                                                          module_lower)
+
+    try:
+        f = open(path, "r")
+    except IOError:
+        old_output = ""
+    else:
+        old_output = f.read()
+        f.close()
+
+    if str_ezfio_config != old_output:
+        with open(path, "w") as f:
+            f.write(str_ezfio_config)
+
+
+def create_ezfio_default(dict_ezfio_cfg):
+    return create_ezfio_stuff(dict_ezfio_cfg,
+                              config_or_default="default")
+
+
+def save_ezfio_default(module_lower, str_ezfio_default):
+    """
+    Write the str_ezfio_config in
+    "$QPACKAGE_ROOT/data/ezfio_defaults/{0}.ezfio_interface_default".format(module_lower)
+    """
+
+    root_ezfio_default = "{0}/data/ezfio_defaults/".format(
+        os.environ['QPACKAGE_ROOT'])
+    path = "{0}/{1}.ezfio_interface_default".format(root_ezfio_default,
+                                                    module_lower)
+
+    try:
+        f = open(path, "r")
+    except IOError:
+        old_output = ""
+    else:
+        old_output = f.read()
+        f.close()
+
+    if str_ezfio_default != old_output:
+        with open(path, "w") as f:
+            f.write(str_ezfio_default)
+
+
+def create_ocaml_input(dict_ezfio_cfg,module_lower):
+
+    # ~#~#~#~# #
+    #  I n i t #
+    # ~#~#~#~# #
+
+    from ezfio_generate_ocaml import EZFIO_ocaml
+
+    l_provider = []
+    l_type = []
+    l_doc = []
+
+    for k, v in dict_ezfio_cfg.iteritems():
+        if v['interface'] == "input":
+            l_provider.append(k)
+            l_type.append(v["type"])
+            l_doc.append(v["doc"])
+
+    e_glob = EZFIO_ocaml(l_provider=l_provider,
+                         l_type=l_type,
+                         l_doc=l_doc)
+
+    # ~#~#~#~#~#~#~#~# #
+    #  C r e a t i o n #
+    # ~#~#~#~#~#~#~#~# #
+
+    template = ['(* =~=~ *)',
+                '(* Init *)',
+                '(* =~=~ *)',
+                ""]
+
+    template += ["open Qptypes;;",
+                 "open Qputils;;",
+                 "open Core.Std;;",
+                 "",
+                 "module {0} : sig".format(module_lower.capitalize())]
+
+    template += [e_glob.create_type()]
+
+    template += ["  val read  : unit -> t option",
+                 "  val write : t-> unit",
+                 "  val to_string : t -> string",
+                 "  val to_rst : t -> Rst_string.t",
+                 "  val of_rst : Rst_string.t -> t option",
+                 "end = struct"]
+
+    template += [e_glob.create_type()]
+
+    template += ['',
+                 '  let get_default = Qpackage.get_ezfio_default "full_ci";;',
+                 '']
+
+    template += ['(* =~=~=~=~=~=~==~=~=~=~=~=~ *)',
+                 '(* Generate Special Function *)',
+                 '(* =~=~=~==~=~~=~=~=~=~=~=~=~ *)',
+                 ""]
+
+    for provider_name, d_val in sorted(dict_ezfio_cfg.iteritems()):
+
+        if 'default' not in d_val:
+            continue
+
+        ezfio_dir = d_val["ezfio_dir"]
+        ezfio_name = d_val["ezfio_name"]
+
+        e = EZFIO_ocaml(ezfio_dir=ezfio_dir,
+                        ezfio_name=ezfio_name,
+                        type=d_val["type"])
+
+        template += [e.create_read(),
+                     e.create_write(),
+                     ""]
+
+    template += ['(* =~=~=~=~=~=~=~=~=~=~=~=~ *)',
+                 '(* Generate Global Function *)',
+                 '(* =~=~=~=~=~=~=~=~=~=~=~=~ *)',
+                 ""]
+
+    template += [e_glob.create_read_global(),
+                 e_glob.create_write_global(),
+                 e_glob.create_to_string(),
+                 e_glob.create_to_rst()]
+
+    template += ["  include Generic_input_of_rst;;",
+                 "  let of_rst = of_rst t_of_sexp;;",
+                 "",
+                 "end"]
+
+    return "\n".join(template)
+
+
+def save_ocaml_input(module_lower, str_ocaml_input):
+    """
+    Write the str_ocaml_input in
+    $QPACKAGE_ROOT/ocaml/Input_{0}.ml".format(module_lower)
+    """
+
+    path = "{0}/ocaml/Input_{1}.ml".format(os.environ['QPACKAGE_ROOT'],
+                                           module_lower)
+
+    try:
+        f = open(path, "r")
+    except IOError:
+        old_output = ""
+    else:
+        old_output = f.read()
+        f.close()
+
+    if str_ocaml_input != old_output:
+        with open(path, "w") as f:
+            f.write(str_ocaml_input)
+
+
+def main():
+    """
+    Two condition:
+        -Take the EZFIO.cfg path in arg
+        or
+        -Look if EZFIO.cfg is present in the pwd
+
+    Return : - ezfio_interface.irp.f
+             - folder_ezfio_inteface_config
+    """
+
+    # ~#~#~#~# #
+    #  I n i t #
+    # ~#~#~#~# #
+
+    try:
+        config_file_path = sys.argv[1]
+    except:
+        config_file_path = "EZFIO.cfg"
+        if "EZFIO.cfg" not in os.listdir(os.getcwd()):
+            sys.exit(0)
+
+    config_file_path = os.path.expanduser(config_file_path)
+    config_file_path = os.path.expandvars(config_file_path)
+    config_file_path = os.path.abspath(config_file_path)
+
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+    #  G e t _ m o d u l e _ d i r #
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+
+    path_dirname = os.path.dirname(config_file_path)
+    module = [i for i in path_dirname.split("/") if i][-1]
+    module_lower = module.lower()
+
+    # Because we only authorise this right now!
+    ezfio_dir = module_lower
+    dict_ezfio_cfg = get_dict_config_file(config_file_path, ezfio_dir)
+
+    # ~#~#~#~#~#~#
+    #  O c a m l #
+    # ~#~#~#~#~#~#
+
+    str_ocaml_input = create_ocaml_input(dict_ezfio_cfg, module_lower)
+    save_ocaml_input(module_lower, str_ocaml_input)
+
+    # ~#~#~#~#~#~#~#~#
+    #  I R P . f 9 0 #
+    # ~#~#~#~#~#~#~#~#
+
+    l_str_code = create_ezfio_provider(dict_ezfio_cfg)
+    save_ezfio_provider(path_dirname, l_str_code)
+
+    # ~#~#~#~#~#~#~#~#~#~#~#~# #
+    #  e z f i o _ c o n f i g #
+    # ~#~#~#~#~#~#~#~#~#~#~#~# #
+
+    str_ezfio_config = create_ezfio_config(dict_ezfio_cfg)
+    save_ezfio_config(module_lower, str_ezfio_config)
+
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
+    #  e z f i o _  d e f a u l t #
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
+
+    str_ezfio_default = create_ezfio_default(dict_ezfio_cfg)
+    save_ezfio_default(module_lower, str_ezfio_default)
+
+
+if __name__ == "__main__":
+    main()

scripts/ezfio_interface/ezfio_generate_ocaml.py

@@ -0,0 +1,326 @@
+#!/usr/bin/env python
+
+import sys
+
+# If type in **kwargs
+from ei_handler import Type
+
+
+class EZFIO_ocaml(object):
+
+    def __init__(self, **kwargs):
+
+        for k, v in kwargs.iteritems():
+
+            try:
+                exec "self.{0} = {1}".format(k, v)
+            except NameError:
+                exec "self.{0} = '{1}'".format(k, v)
+
+    @property
+    def Ocaml_type(self):
+        return self.type.ocaml.capitalize()
+
+    @property
+    def ocaml_type(self):
+        return self.type.ocaml
+
+    @property
+    def fancy_type(self):
+        return self.type.fancy
+
+    def check_if_init(self, l_arg, name):
+        for i in l_arg:
+            try:
+                exec "self.{0}".format(i)
+            except AttributeError:
+                msg = "You need to provide a '{0}' for creating {1}"
+                raise KeyError(msg.format(i, name))
+
+    def create_read(self):
+        '''
+        You need to instantiate the EZFIO_ocaml with this keyword argument
+        ezfio_dir  = str
+        ezfio_name = str
+        type       = Named_tuple(fancy_type, ocaml_type, fortrant_type)
+
+        Return the read template
+        '''
+
+        # ~#~#~#~#~#~#~#~ #
+        # C h e c k i n g #
+        # ~#~#~#~#~#~#~#~ #
+
+        self.check_if_init(["ezfio_dir", "ezfio_name", "type"],
+                           sys._getframe().f_code.co_name)
+
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+        # C r e a t e _ t e m pl a t e #
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+
+        l_template = [
+            '(* Read snippet for {self.ezfio_name} *)',
+            'let read_{self.ezfio_name} () =',
+            '  if not (Ezfio.has_{self.ezfio_dir}_{self.ezfio_name} ()) then',
+            '     get_default "{self.ezfio_name}"',
+            '     |> {self.Ocaml_type}.of_string',
+            '     |> Ezfio.set_{self.ezfio_dir}_{self.ezfio_name}',
+            '  ;',
+            '  Ezfio.get_{self.ezfio_dir}_{self.ezfio_name} ()']
+
+        if self.fancy_type:
+            l_template += ["    |> {self.fancy_type}.of_{self.ocaml_type}"]
+
+        l_template += [";;"]
+
+        template = "\n  ".join(l_template)
+
+        # ~#~#~#~#~#~ #
+        # R e n d e r #
+        # ~#~#~#~#~#~ #
+
+        template_rendered = template.format(**locals())
+
+        # ~#~#~#~#~#~ #
+        # R e t u r n #
+        # ~#~#~#~#~#~ #
+        return template_rendered
+
+    def create_write(self):
+        '''
+        You need to instantiate the EZFIO_ocaml with this keyword argument
+        ezfio_dir  = str
+        ezfio_name = str
+        type       = Named_tuple(fancy_type, ocaml_type, fortrant_type)
+
+        Return the read template
+        '''
+
+        # ~#~#~#~#~#~#~#~ #
+        # C h e c k i n g #
+        # ~#~#~#~#~#~#~#~ #
+
+        self.check_if_init(["ezfio_dir", "ezfio_name", "type"],
+                           sys._getframe().f_code.co_name)
+
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+        # C r e a t e _ t e m pl a t e #
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+
+        l_template = ['(* Write snippet for {self.ezfio_name} *)']
+
+        if self.fancy_type:
+            l_template += ['let write_{self.ezfio_name} var = ',
+                           '  {self.fancy_type}.to_{self.ocaml_type} var',
+                           '  |> Ezfio.set_{self.ezfio_dir}_{self.ezfio_name}']
+        else:
+            l_template += ['let write_{self.ezfio_name} =',
+                           '   Ezfio.set_{self.ezfio_dir}_{self.ezfio_name}']
+
+        l_template += [';;']
+
+        template = "\n  ".join(l_template)
+
+        # ~#~#~#~#~#~ #
+        # R e n d e r #
+        # ~#~#~#~#~#~ #
+
+        template_rendered = template.format(**locals())
+
+        # ~#~#~#~#~#~ #
+        # R e t u r n #
+        # ~#~#~#~#~#~ #
+        return template_rendered
+
+    def create_type(self):
+        '''
+        You need to instantiate the EZFIO_ocaml with this keyword argument
+        l_provider  = [provider_name, ...]
+        l_type =  [Named_tuple(fancy_type, ocaml_type, fortrant_type), ...]
+
+        Return the type template
+        '''
+
+        # ~#~#~#~#~#~#~#~ #
+        # C h e c k i n g #
+        # ~#~#~#~#~#~#~#~ #
+
+        self.check_if_init(["l_provider", "l_type"],
+                           sys._getframe().f_code.co_name)
+
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+        # C r e a t e _ t e m pl a t e #
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+
+        l_template = ["(* Generate type *)",
+                      "type t = ",
+                      "  {"]
+
+        for p, t in zip(self.l_provider, self.l_type):
+
+            if t.fancy:
+                l_template += ["    {0:<30} : {1}.t;".format(p, t.fancy)]
+            else:
+                l_template += ["    {0:<30} : {1};".format(p, t.ocaml)]
+
+        l_template += ["  } with sexp",
+                       ";;"]
+
+        # ~#~#~#~#~#~ #
+        # R e t u r n #
+        # ~#~#~#~#~#~ #
+        return "\n   ".join(l_template)
+
+    def create_read_global(self):
+        '''
+        You need to instantiate the EZFIO_ocaml with this keyword argument
+        l_provider  = [provider_name, ...]
+
+        Return the read_global template
+        '''
+        # ~#~#~#~#~#~#~#~ #
+        # C h e c k i n g #
+        # ~#~#~#~#~#~#~#~ #
+
+        self.check_if_init(["l_provider"],
+                           sys._getframe().f_code.co_name)
+
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+        # C r e a t e _ t e m pl a t e #
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+
+        l_template = ["(* Read all *)",
+                      "let read() = ",
+                      "  Some",
+                      "  {"]
+
+        l_template += ["    {0:<30} = read_{0} ();".format(p)
+                       for p in self.l_provider]
+
+        l_template += ["  }",
+                       ";;"]
+
+        # ~#~#~#~#~#~ #
+        # R e t u r n #
+        # ~#~#~#~#~#~ #
+        return "\n   ".join(l_template)
+
+    def create_write_global(self):
+        '''
+        You need to instantiate the EZFIO_ocaml with this keyword argument
+        l_provider  = [provider_name, ...]
+
+        Return the type template
+        '''
+        # ~#~#~#~#~#~#~#~ #
+        # C h e c k i n g #
+        # ~#~#~#~#~#~#~#~ #
+
+        self.check_if_init(["l_provider"],
+                           sys._getframe().f_code.co_name)
+
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+        # C r e a t e _ t e m pl a t e #
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+
+        l_template = ["(* Write all *)",
+                      "let write{ "]
+        l_template += ["           {0};".format(p) for p in self.l_provider]
+        l_template += ["         } ="]
+        l_template += ["  write_{0:<30} {0};".format(p) for p in self.l_provider]
+        l_template += [";;"]
+
+        # ~#~#~#~#~#~ #
+        # R e t u r n #
+        # ~#~#~#~#~#~ #
+        return "\n   ".join(l_template)
+
+    def create_to_string(self):
+        '''
+        You need to instantiate the EZFIO_ocaml with this keyword argument
+        l_provider  = [provider_name, ...]
+        l_type =  [Named_tuple(fancy_type, ocaml_type, fortrant_type), ...]
+
+        Return the type template
+        '''
+        # ~#~#~#~#~#~#~#~ #
+        # C h e c k i n g #
+        # ~#~#~#~#~#~#~#~ #
+
+        self.check_if_init(["l_provider", "l_type"],
+                           sys._getframe().f_code.co_name)
+
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+        # C r e a t e _ t e m pl a t e #
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+
+        l_template = ['(* to_string*)',
+                      'let to_string b =',
+                      '  Printf.sprintf "']
+
+        l_template += ["{0} = %s".format(p) for p in self.l_provider]
+        l_template += ['"']
+
+        for p, t in zip(self.l_provider, self.l_type):
+
+            if t.fancy:
+                str_ = t.fancy
+            else:
+                str_ = t.ocaml.capitalize()
+
+            l_template += ["    ({0}.to_string b.{1})".format(str_, p)]
+
+        l_template += [";;"]
+
+        # ~#~#~#~#~#~ #
+        # R e t u r n #
+        # ~#~#~#~#~#~ #
+        return "\n   ".join(l_template)
+
+    def create_to_rst(self):
+        '''
+        You need to instantiate the EZFIO_ocaml with this keyword argument
+        l_provider  = [provider_name, ...]
+        l_type =  [Named_tuple(fancy_type, ocaml_type, fortrant_type), ...]
+
+        Return the type template
+        '''
+        # ~#~#~#~#~#~#~#~ #
+        # C h e c k i n g #
+        # ~#~#~#~#~#~#~#~ #
+
+        self.check_if_init(["l_provider", "l_type", "l_doc"],
+                           sys._getframe().f_code.co_name)
+
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+        # C r e a t e _ t e m pl a t e #
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+
+        l_template = ['(* to_rst*)',
+                      'let to_rst b =',
+                      '  Printf.sprintf "']
+
+        for p, d in zip(self.l_provider, self.l_doc):
+
+            l_template += ["{0} ::".format(d),
+                           "",
+                           "  {0} = %s".format(p),
+                           ""]
+        l_template += ['"']
+
+        for p, t in zip(self.l_provider, self.l_type):
+
+            if t.fancy:
+                str_ = t.fancy
+            else:
+                str_ = t.ocaml.capitalize()
+
+            l_template += ["    ({0}.to_string b.{1})".format(str_, p)]
+
+        l_template += ["|> Rst_string.of_string",
+                       ";;"]
+
+        # ~#~#~#~#~#~ #
+        # R e t u r n #
+        # ~#~#~#~#~#~ #
+        return "\n   ".join(l_template)

scripts/ezfio_interface/ezfio_generate_provider.py

@@ -0,0 +1,96 @@
+#!/usr/bin/env python
+
+__author__ = "Applencourt PEP8"
+__date__ = "jeudi 26 mars 2015, 12:49:35 (UTC+0100)"
+
+"""
+Creates the provider of a variable that has to be
+fetched from the EZFIO file.
+"""
+
+
+class EZFIO_Provider(object):
+
+    data = """
+BEGIN_PROVIDER [ %(type)s, %(name)s ]
+  implicit none
+  BEGIN_DOC
+! %(doc)s
+  END_DOC
+
+  logical                        :: has
+  PROVIDE ezfio_filename
+  call ezfio_has_%(ezfio_dir)s_%(ezfio_name)s(has)
+  if (has) then
+    call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s)
+  else
+    print *, '%(ezfio_dir)s/%(ezfio_name)s not found in EZFIO file'
+    stop 1
+  endif
+
+%(write)s
+
+END_PROVIDER
+""".strip()
+
+    write_correspondance = {"integer": "write_int",
+                            "logical": "write_bool",
+                            "double precision": "write_double"}
+
+    def __init__(self):
+        self.values = "type doc name ezfio_dir ezfio_name write output".split()
+        for v in self.values:
+            exec "self.{0} = None".format(v)
+
+    def __repr__(self):
+        self.set_write()
+        for v in self.values:
+            if not v:
+                msg = "Error : %s is not set in ezfio_with_default.py" % (v)
+                print >>sys.stderr, msg
+                sys.exit(1)
+        return self.data % self.__dict__
+
+    def set_write(self):
+        self.write = ""
+        if self.type in self.write_correspondance:
+            write = self.write_correspondance[self.type]
+            output = self.output
+            name = self.name
+
+            l_write = ["  call write_time(%(output)s)",
+                       "  call %(write)s(%(output)s, %(name)s, &",
+                       "     '%(name)s')"]
+            self.write = "\n".join(l_write) % locals()
+
+    def set_type(self, t):
+        self.type = t.lower()
+
+    def set_doc(self, t):
+        self.doc = t.strip().replace('\n', '\n! ')
+
+    def set_name(self, t):
+        self.name = t
+
+    def set_ezfio_dir(self, t):
+        self.ezfio_dir = t.lower()
+
+    def set_ezfio_name(self, t):
+        self.ezfio_name = t.lower()
+
+    def set_output(self, t):
+        self.output = t
+
+
+def test_module():
+    T = EZFIO_Provider()
+    T.set_type("double precision")
+    T.set_name("thresh_SCF")
+    T.set_doc("Threshold on the convergence of the Hartree Fock energy")
+    T.set_ezfio_dir("Hartree_Fock")
+    T.set_ezfio_name("thresh_SCF")
+    T.set_output("output_Hartree_Fock")
+    print T
+
+if __name__ == '__main__':
+    test_module()

scripts/ezfio_with_default.py

@@ -90,10 +90,19 @@ END_PROVIDER
     self.default = t
 
   def get_default(self):
-    filename = '/'.join( [os.environ['QPACKAGE_ROOT'], 'data', 'ezfio_defaults'] )
+
-    file = open(filename,'r')
+    from os import listdir
-    lines = file.readlines()
+    from os.path import isfile, join
-    file.close()
+
+    mypath = '/'.join( [os.environ['QPACKAGE_ROOT'], 'data', 'ezfio_defaults','/'])
+    onlyfiles = [ f for f in listdir(mypath) if isfile(join(mypath,f)) ]
+
+    lines= []
+    for filename in onlyfiles: 
+      file = open(mypath+filename,'r')
+      lines.extend(file.readlines()[:])
+      file.close()
+
     # Search directory
     for k,line in enumerate(lines):
       if line[0] != ' ':

scripts/prepare_ezfio.sh

@@ -9,7 +9,7 @@ echo "=-=-=-=-=-=-=-=-=-=-=-"
 for dir in ${QPACKAGE_ROOT}/src/*/ 
 do 
   cd $dir || exit -1
-  ${QPACKAGE_ROOT}/scripts/ezfio_interface.py
+  ${QPACKAGE_ROOT}/scripts/ezfio_interface/ei_handler.py
 done
 
 # For old-style directories. Will be removed some day...

scripts/run_Makefile_common.sh

@@ -65,5 +65,4 @@ fi
 ${QPACKAGE_ROOT}/scripts/create_Makefile_depend.sh
 
 # Update EZFIO interface
-${QPACKAGE_ROOT}/scripts/ezfio_interface.py
+  ${QPACKAGE_ROOT}/scripts/ezfio_interface/ei_handler.py
-

setup_environment.sh

@@ -17,8 +17,8 @@ export QPACKAGE_ROOT=\$( cd \$(dirname "\${BASH_SOURCE}")  ; pwd -P )
 export LD_LIBRARY_PATH="\${QPACKAGE_ROOT}"/lib:\${LD_LIBRARY_PATH}
 export LIBRARY_PATH="\${QPACKAGE_ROOT}"/lib:\${LIBRARY_PATH}
 export C_INCLUDE_PATH="\${QPACKAGE_ROOT}"/include:\${C_INCLUDE_PATH}
-export PYTHONPATH=\${PYTHONPATH}:"\${QPACKAGE_ROOT}"/scripts
+export PYTHONPATH=\${PYTHONPATH}:"\${QPACKAGE_ROOT}"/scripts:"\${QPACKAGE_ROOT}"/scripts/ezfio_interface
-export PATH=\${PATH}:"\${QPACKAGE_ROOT}"/scripts
+export PATH=\${PATH}:"\${QPACKAGE_ROOT}"/scripts:"\${QPACKAGE_ROOT}"/scripts/ezfio_interface
 export PATH=\${PATH}:"\${QPACKAGE_ROOT}"/bin
 export PATH=\${PATH}:"\${QPACKAGE_ROOT}"/ocaml
 source "\${QPACKAGE_ROOT}"/bin/irpman &> /dev/null

src/CISD_SC2_selected/EZFIO.cfg

@@ -0,0 +1,29 @@
+[N_det_max_cisd_sc2]
+type: Det_number_max
+doc: Get n_det_max_cisd_sc2 from EZFIO file
+interface: input
+default: 10000
+
+[do_pt2_end]
+type: logical
+doc: If true, compute the PT2 at the end of the selection
+interface: input
+default: true
+
+[PT2_max]
+type: PT2_energy
+doc: The selection process stops when the largest PT2 (for all the state) is lower
+     than pt2_max in absolute value
+interface: input
+default: 0.0001
+
+[energy]
+type: double precision
+doc: "Calculated Full CI energy"
+interface: output
+
+[energy_pt2]
+type: double precision
+doc: "Calculated Full CI energy"
+interface: output
+

src/CISD_SC2_selected/cisd_sc2.ezfio_config

@@ -1,4 +0,0 @@
-cisd_sc2_selected
-  n_det_max_cisd_sc2  integer 
-  pt2_max             double precision
-  do_pt2_end          logical 

src/CISD_SC2_selected/options.irp.f

@@ -1,51 +0,0 @@
-  BEGIN_PROVIDER [ integer, n_det_max_cisd_sc2 ]
-   implicit none
-   BEGIN_DOC
-  ! Get n_det_max_cisd_sc2 from EZFIO file
-   END_DOC
-   logical :: has_n_det_max_cisd_sc2
-   PROVIDE ezfio_filename
-   call ezfio_has_cisd_sc2_selected_n_det_max_cisd_sc2(has_n_det_max_cisd_sc2)
-   if (has_n_det_max_cisd_sc2) then
-     call ezfio_get_cisd_sc2_selected_n_det_max_cisd_sc2(n_det_max_cisd_sc2)
-   else
-     n_det_max_cisd_sc2 = 1000
-     call ezfio_set_cisd_sc2_selected_n_det_max_cisd_sc2(n_det_max_cisd_sc2)
-   endif
-   print*,'n_det_max_cisd_sc2 = ',n_det_max_cisd_sc2
-  END_PROVIDER
-
-  BEGIN_PROVIDER [ double precision , pt2_max ]
-   implicit none
-   BEGIN_DOC
-  ! Get pt2_max from EZFIO file
-   END_DOC
-   logical :: has_pt2_max
-   PROVIDE ezfio_filename
-   call ezfio_has_cisd_sc2_selected_pt2_max(has_pt2_max)
-   if (has_pt2_max) then
-     call ezfio_get_cisd_sc2_selected_pt2_max(pt2_max)
-   else
-     pt2_max = 1.d-3
-     call ezfio_set_cisd_sc2_selected_pt2_max(pt2_max)
-   endif
-   print*,'pt2_max = ',pt2_max
-  END_PROVIDER
-
-  BEGIN_PROVIDER [ logical, do_pt2_end ]
-   implicit none
-   BEGIN_DOC
-  ! Get do_pt2_end from EZFIO file
-   END_DOC
-   logical :: has_do_pt2_end
-   PROVIDE ezfio_filename
-   call ezfio_has_cisd_sc2_selected_do_pt2_end(has_do_pt2_end)
-   if (has_do_pt2_end) then
-     call ezfio_get_cisd_sc2_selected_do_pt2_end(do_pt2_end)
-   else
-     do_pt2_end = .True.
-     call ezfio_set_cisd_sc2_selected_do_pt2_end(do_pt2_end)
-   endif
-   print*,'do_pt2_end = ',do_pt2_end
-  END_PROVIDER
-

src/Full_CI/EZFIO.cfg

@@ -1,42 +1,42 @@
 [N_det_max_fci]
 type: Det_number_max
 doc: Max number of determinants in the wave function
-interface: output
+interface: input
 default: 10000
 
 [N_det_max_fci_property]
 type: Det_number_max
 doc: Max number of determinants in the wave function when you select for a given property
-interface: output
+interface: input
 default: 10000
 
 [do_pt2_end]
 type: logical
 doc: If true, compute the PT2 at the end of the selection
-interface: output
+interface: input
 default: true
 
 [PT2_max]
 type: PT2_energy
-doc: The selection process stops when the largest PT2 (for all the state is lower
+doc: The selection process stops when the largest PT2 (for all the state) is lower
      than pt2_max in absolute value
-interface: output
+interface: input
 default: 0.0001
 
 [var_pt2_ratio]
 type: Normalized_float
 doc: The selection process stops when the energy ratio variational/(variational+PT2)
      is equal to var_pt2_ratio
-interface: output
+interface: input
 default: 0.75
 
 [energy]
 type: double precision
 doc: "Calculated Full CI energy"
-interface: input
+interface: output
 
 [energy_pt2]
 type: double precision
 doc: "Calculated Full CI energy"
-interface: input
+interface: output
 

src/Hartree_Fock/EZFIO.cfg

@@ -0,0 +1,22 @@
+[thresh_scf]
+type: Threshold
+doc: Threshold on the convergence of the Hartree Fock energy
+interface: input
+default: 1.e-10
+
+[n_it_scf_max]
+type: Strictly_positive_int
+doc: Maximum number of SCF iterations
+interface: input
+default: 200
+
+[mo_guess_type]
+type: MO_guess
+doc: Initial MO guess. Can be [ Huckel | HCore ]
+interface: input
+default: Huckel
+
+[energy]
+type: double precision
+doc: Calculated HF energy
+interface: output

src/Hartree_Fock/hartree_fock.ezfio_config

@@ -1,6 +0,0 @@
-hartree_fock
-  thresh_scf       double precision
-  n_it_scf_max     integer
-  energy           double precision
-  guess            character*(32)
-

src/Hartree_Fock/options.irp.f

@@ -1,35 +0,0 @@
-BEGIN_SHELL [ /usr/bin/python ]
-from ezfio_with_default import EZFIO_Provider
-T = EZFIO_Provider()
-T.set_type      ( "double precision" )
-T.set_name      ( "thresh_SCF" )
-T.set_doc       ( "Threshold on the convergence of the Hartree Fock energy" )
-T.set_ezfio_dir ( "Hartree_Fock" )
-T.set_ezfio_name( "thresh_SCF" )
-T.set_output    ( "output_Hartree_Fock" )
-print T
-
-T = EZFIO_Provider()
-T.set_type      ( "integer" )
-T.set_name      ( "n_it_scf_max" )
-T.set_doc       ( "Maximum number of SCF iterations" )
-T.set_ezfio_dir ( "Hartree_Fock" )
-T.set_ezfio_name( "n_it_scf_max" )
-T.set_output    ( "output_Hartree_Fock" )
-print T
-
-T = EZFIO_Provider()
-T.set_type      ( "character*(32)" )
-T.set_name      ( "mo_guess_type" )
-T.set_doc       ( "Initial MO guess. Can be [ Huckel | HCore ]" )
-T.set_ezfio_dir ( "Hartree_Fock" )
-T.set_ezfio_name( "guess" )
-T.set_output    ( "output_Hartree_Fock" )
-print T
-
-
-END_SHELL
-
-
-
-

tests/unit_test/unit_test.py

@@ -0,0 +1,181 @@
+#!/usr/bin/env python
+# -*- coding: utf-8 -*-
+import unittest
+import subprocess
+import os
+import sys
+
+qpackage_root = os.environ['QPACKAGE_ROOT']
+
+EZFIO = "{0}/EZFIO".format(qpackage_root)
+sys.path = [EZFIO + "/Python"] + sys.path
+
+from ezfio import ezfio
+from collections import defaultdict
+
+# ~#~#~ #
+# O p t #
+# ~#~#~ #
+
+precision = 1.e-8
+
+# A test get a geo file and a basis file.
+# A global dict containt the result for this test
+# A test return True or Raise a error !
+# More ezfio condition you set, beter it is
+
+
+# You cannot order the test flow.
+# So if you dont whant to remarque on test (for example the HF), set
+# a global variable and check for it
+global has_hf_alredy
+has_hf_alredy = False
+
+def init_folder(geo, basis, mult=1):
+    '''
+    Take a geo in arg (aka a existing geo.xyz in test/)
+    And create the geo.ezfio with the adeguate basis and multipliciti
+    DO NOT CHECK IS THE EZFIO FOLDER ALREADY EXIST
+    '''
+
+    cmd = "cp {0}/tests/{1}.xyz .".format(qpackage_root, geo)
+    subprocess.check_call([cmd], shell=True)
+
+    cmd = "qp_create_ezfio_from_xyz -b {0} -m {1} {2}.xyz".format(basis,
+                                                                  mult,
+                                                                  geo)
+    subprocess.check_call([cmd], shell=True)
+
+
+def get_error_message(l_exepected, l_cur):
+    l_msg = ["Need {0} get {1}".format(i,j) for i,j in zip(l_exepected,l_cur)]
+    return "\n".join(l_msg)
+
+
+def run_hf(geo, basis):
+    """
+    Run a simle by default hf
+    EZFIO path = geo.ezfio
+    """
+    # ~#~#~#~#~#~#~#~#~#~ #
+    # R e f _ e n e r g y #
+    # ~#~#~#~#~#~#~#~#~#~ #
+
+    ref_energy = defaultdict(dict)
+
+    ref_energy["sto-3g"]["methane"] = -39.7267433402
+
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
+    # G l o b a l _ v a r i a b l e #
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
+
+    global has_hf_alredy
+    has_hf_alredy = True
+
+    # ~#~#~#~ #
+    # I n i t #
+    # ~#~#~#~ #
+
+    init_folder(geo, basis)
+    ezfio.set_file("{0}.ezfio".format(geo))
+
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~ #
+    # S e t _ p a r a m e t e r #
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~ #
+
+    ezfio.hartree_fock_mo_guess_type = "Huckel"
+    ezfio.hartree_fock_thresh_scf = 1.e-10
+    ezfio.hartree_fock_n_it_scf_max = 100
+
+    # ~#~#~ #
+    # R u n #
+    # ~#~#~ #
+
+    cmd = "qp_run SCF {0}.ezfio/".format(geo)
+    subprocess.check_call([cmd], shell=True)
+
+    # ~#~#~#~#~ #
+    # C h e c k #
+    # ~#~#~#~#~ #
+
+    cur_e = ezfio.get_hartree_fock_energy()
+    ref_e = ref_energy[basis][geo]
+
+    if abs(cur_e - ref_e) <= precision:
+        return True
+    else:
+        raise ValueError(get_error_message([ref_e], [cur_e]))
+
+
+def run_full_ci_10k_pt2_end(geo, basis):
+    """
+    Run a Full_ci with 10k with the TruePT2
+    EZFIO path = geo.ezfio
+    """
+
+    # ~#~#~#~#~#~#~#~#~#~ #
+    # R e f _ e n e r g y #
+    # ~#~#~#~#~#~#~#~#~#~ #
+
+    ref_energy_var = defaultdict(dict)
+    ref_energy_pt2 = defaultdict(dict)
+
+    ref_energy_var["sto-3g"]["methane"] = -0.398058753535695E+02
+    ref_energy_pt2["sto-3g"]["methane"] = -0.398059182483741E+02
+
+    # ~#~#~#~ #
+    # I n i t #
+    # ~#~#~#~ #
+
+    ezfio.set_file("{0}.ezfio".format(geo))
+
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~ #
+    # S e t _ p a r a m e t e r #
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~ #
+
+    ezfio.full_ci_do_pt2_end = True
+    ezfio.full_ci_n_det_max_fci = 10000
+    ezfio.full_ci_pt2_max = 1.e-8
+
+    # ~#~#~ #
+    # R u n #
+    # ~#~#~ #
+
+    cmd = "qp_run full_ci {0}.ezfio/".format(geo)
+    subprocess.check_call([cmd], shell=True)
+
+    # ~#~#~#~#~ #
+    # C h e c k #
+    # ~#~#~#~#~ #
+
+    cur_var = ezfio.get_full_ci_energy()
+    cur_pt2 = ezfio.get_full_ci_energy_pt2()
+
+    ref_var = ref_energy_var[basis][geo]
+    ref_pt2 = ref_energy_pt2[basis][geo]
+
+    t = [abs(cur_var - ref_var) <= precision,
+         abs(cur_pt2 - ref_pt2) <= precision]
+
+    if all(t):
+        return True
+    else:
+        raise ValueError(get_error_message([ref_var, ref_pt2],
+                                           [cur_var, cur_pt2]))
+
+
+def run_big_test(geo, basis):
+    if not has_hf_alredy:
+        run_hf(geo, basis)
+
+    run_full_ci_10k_pt2_end(geo, basis)
+    return True
+
+
+class SimplisticTest(unittest.TestCase):
+
+    def test_full_ci_10k_pt2_end(self):
+        self.assertTrue(run_big_test("methane", "sto-3g"))
+
+if __name__ == '__main__':
+    unittest.main()