From b281ab1248753fb1bcb0aec7b667c921e6c2fbec Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Fri, 27 Mar 2015 16:56:35 +0100
Subject: [PATCH] Input need a default, not output !

---
 scripts/ezfio_interface/ei_handler.py         | 21 ++++++++++++-------
 .../ezfio_interface/ezfio_generate_ocaml.py   |  9 ++++----
 src/Full_CI/EZFIO.cfg                         | 14 ++++++-------
 3 files changed, 26 insertions(+), 18 deletions(-)

diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py
index 3396e6db..72ee2b93 100755
--- a/scripts/ezfio_interface/ei_handler.py
+++ b/scripts/ezfio_interface/ei_handler.py
@@ -16,7 +16,7 @@ Format specification :
     - 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 == 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) )
 
@@ -26,7 +26,7 @@ Example EZFIO.cfg:
 doc: Threshold on the convergence of the Hartree Fock energy
 type: Threshold
 default: 1.e-10
-interface: output
+interface: input
 default: 10000
 size : ao_num, 3
 
@@ -34,7 +34,7 @@ size : ao_num, 3
 type: logical
 doc: If true, compute the PT2 at the end of the selection
 default: true
-interface: input
+interface: output
 size : 1
 ```
 
@@ -237,7 +237,7 @@ def get_dict_config_file(config_file_path, module_lower):
                     d[pvd][option] = d_default[option]
 
         # If interface is output we need a default value information
-        if d[pvd]["interface"] == "output":
+        if d[pvd]["interface"] == "input":
             try:
                 default_raw = config_file.get(section, "default")
             except ConfigParser.NoOptionError:
@@ -416,9 +416,15 @@ def save_ezfio_config(module_lower, str_ezfio_config):
 
 def create_ocaml_input(dict_ezfio_cfg):
 
-    l_provider = [k for k, v in dict_ezfio_cfg.iteritems() if 'default' in v]
-    l_type = [v["type"] for k, v in dict_ezfio_cfg.iteritems() if 'default' in v]
-    l_doc = [v["doc"] for k, v in dict_ezfio_cfg.iteritems() if 'default' in v]
+    l_provider = []
+    l_type = []
+    l_doc = []
+
+    for k, v in dict_ezfio_cfg.iteritems():
+        if v['interface'] == "output":
+            l_provider.append(k)
+            l_type.append(v["type"])
+            l_doc.append(v["doc"])
 
     # ~#~#~#~#~#~#~#~# #
     #  C r e a t i o n #
@@ -514,6 +520,7 @@ def save_ocaml_input(module_lower, str_ocaml_input):
         with open(path, "w") as f:
             f.write(str_ocaml_input)
 
+
 def main():
     """
     Two condition:
diff --git a/scripts/ezfio_interface/ezfio_generate_ocaml.py b/scripts/ezfio_interface/ezfio_generate_ocaml.py
index fc71ddbe..f3eb3d27 100755
--- a/scripts/ezfio_interface/ezfio_generate_ocaml.py
+++ b/scripts/ezfio_interface/ezfio_generate_ocaml.py
@@ -148,7 +148,8 @@ class EZFIO_ocaml(object):
                       "let read() = ",
                       "  Some",
                       "  {"]
-        l_template += ["    {0:<30} = read_{0} ();".format(p) for p in l_provider]
+        l_template += ["    {0:<30} = read_{0} ();".format(p)
+                       for p in l_provider]
 
         l_template += ["  }",
                        ";;"]
@@ -161,8 +162,8 @@ class EZFIO_ocaml(object):
     @staticmethod
     def create_write_global(l_provider):
 
-        l_template =  ["(* Write all *)",
-                       "let write{ "]
+        l_template = ["(* Write all *)",
+                      "let write{ "]
         l_template += ["           {0};".format(p) for p in l_provider]
         l_template += ["         } ="]
         l_template += ["  write_{0:<30} {0};".format(p) for p in l_provider]
@@ -180,7 +181,7 @@ class EZFIO_ocaml(object):
                       'let to_string b =',
                       '  Printf.sprintf "']
 
-        l_template += ["{0} = %s".format(p) for p in l_provider] 
+        l_template += ["{0} = %s".format(p) for p in l_provider]
         l_template += ['"']
 
         for p, t in zip(l_provider, l_type):
diff --git a/src/Full_CI/EZFIO.cfg b/src/Full_CI/EZFIO.cfg
index 1f701ad8..30528fd8 100644
--- a/src/Full_CI/EZFIO.cfg
+++ b/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
      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