From ac7490635a685cf30b8725d29256c1c7cff433a7 Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Mon, 30 Mar 2015 17:36:39 +0200
Subject: [PATCH] Add EZFIO.cfg to ezfio_generate_ocaml

---
 .../ezfio_interface/ezfio_generate_ocaml.py   |  1 -
 src/CISD_SC2_selected/EZFIO.cfg               | 29 +++++++++++
 src/CISD_SC2_selected/cisd_sc2.ezfio_config   |  4 --
 src/CISD_SC2_selected/options.irp.f           | 51 -------------------
 4 files changed, 29 insertions(+), 56 deletions(-)
 create mode 100644 src/CISD_SC2_selected/EZFIO.cfg
 delete mode 100644 src/CISD_SC2_selected/cisd_sc2.ezfio_config
 delete mode 100644 src/CISD_SC2_selected/options.irp.f

diff --git a/scripts/ezfio_interface/ezfio_generate_ocaml.py b/scripts/ezfio_interface/ezfio_generate_ocaml.py
index 18863e7d..4590f9b9 100755
--- a/scripts/ezfio_interface/ezfio_generate_ocaml.py
+++ b/scripts/ezfio_interface/ezfio_generate_ocaml.py
@@ -163,7 +163,6 @@ class EZFIO_ocaml(object):
             else:
                 l_template += ["    {0:<30} : {1};".format(p, t.ocaml)]
 
-                print p, t, l_template
         l_template += ["  } with sexp",
                        ";;"]
 
diff --git a/src/CISD_SC2_selected/EZFIO.cfg b/src/CISD_SC2_selected/EZFIO.cfg
new file mode 100644
index 00000000..84cefe2f
--- /dev/null
+++ b/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
+
diff --git a/src/CISD_SC2_selected/cisd_sc2.ezfio_config b/src/CISD_SC2_selected/cisd_sc2.ezfio_config
deleted file mode 100644
index 35008968..00000000
--- a/src/CISD_SC2_selected/cisd_sc2.ezfio_config
+++ /dev/null
@@ -1,4 +0,0 @@
-cisd_sc2_selected
-  n_det_max_cisd_sc2  integer 
-  pt2_max             double precision
-  do_pt2_end          logical 
diff --git a/src/CISD_SC2_selected/options.irp.f b/src/CISD_SC2_selected/options.irp.f
deleted file mode 100644
index 1fe3e158..00000000
--- a/src/CISD_SC2_selected/options.irp.f
+++ /dev/null
@@ -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
-