Add EZFIO.cfg to ezfio_generate_ocaml

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",
                        ";;"]
 

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
-