Input_cisd_sc2.ml

data/ezfio_defaults

@@ -25,7 +25,7 @@ determinants
   s2_eig                     True
 
 full_ci
-  n_det_max_fci              1000000
+  n_det_max_fci              10000
   pt2_max                    1.e-4
   do_pt2_end                 True
                             
@@ -33,4 +33,8 @@ hartree_fock
   n_it_scf_max               200
   thresh_scf                 1.e-10
 
+cisd_sc2_selected
+  n_det_max_cisd_sc2         10000
+  pt2_max                    1.e-4
+  do_pt2_end                 True
 

ocaml/Input.ml

@@ -7,6 +7,7 @@ include Input_ao_basis;;
 include Input_bi_integrals;;
 include Input_bitmasks;;
 include Input_cis;;
+include Input_cisd_sc2;;
 include Input_determinants;;
 
 

ocaml/Input_cisd_sc2.ml

@@ -0,0 +1,69 @@
+open Qptypes;;
+open Qputils;;
+open Core.Std;;
+
+module Cisd_sc2 : sig
+  type t
+  val read : unit -> t
+  val to_string : t -> string
+end = struct
+  type t = 
+    { n_det_max_cisd_sc2 : Strictly_positive_int.t;
+      pt2_max            : Positive_float.t;
+      do_pt2_end         : bool;
+    }
+  ;;
+
+  let get_default = Qpackage.get_ezfio_default "cisd_sc2_selected";;
+
+  let read_n_det_max_cisd_sc2 () = 
+    if not (Ezfio.has_cisd_sc2_selected_n_det_max_cisd_sc2 ()) then
+       get_default "n_det_max_cisd_sc2"
+       |> Int.of_string
+       |> Ezfio.set_cisd_sc2_selected_n_det_max_cisd_sc2 
+    ;
+    Ezfio.get_cisd_sc2_selected_n_det_max_cisd_sc2 ()
+    |> Strictly_positive_int.of_int
+  ;;
+
+
+  let read_pt2_max () = 
+    if not (Ezfio.has_cisd_sc2_selected_pt2_max ()) then
+       get_default "pt2_max"
+       |> Float.of_string
+       |> Ezfio.set_cisd_sc2_selected_pt2_max
+    ;
+    Ezfio.get_cisd_sc2_selected_pt2_max ()
+    |> Positive_float.of_float
+  ;;
+
+
+  let read_do_pt2_end () = 
+    if not (Ezfio.has_cisd_sc2_selected_do_pt2_end ()) then
+       get_default "do_pt2_end"
+       |> Bool.of_string
+       |> Ezfio.set_cisd_sc2_selected_do_pt2_end
+    ;
+    Ezfio.get_cisd_sc2_selected_do_pt2_end ()
+  ;;
+
+
+  let read () = 
+    { n_det_max_cisd_sc2  = read_n_det_max_cisd_sc2 ();
+      pt2_max             = read_pt2_max ();
+      do_pt2_end          = read_do_pt2_end ();
+    }
+  ;;
+
+  let to_string b =
+    Printf.sprintf "
+n_det_max_cisd_sc2 = %s
+pt2_max            = %s
+do_pt2_end         = %s
+"
+        (Strictly_positive_int.to_string b.n_det_max_cisd_sc2)
+        (Positive_float.to_string b.pt2_max)
+        (Bool.to_string b.do_pt2_end)
+end
+
+

ocaml/test_input.ml

@@ -33,4 +33,11 @@ let test_dets () =
   print_endline (Input.Determinants.to_string b);
 ;;
 
-test_dets();;
+let test_cisd_sc2 () =
+  Ezfio.set_file "F2.ezfio" ;
+  let b = Input.Cisd_sc2.read ()
+  in
+  print_endline (Input.Cisd_sc2.to_string b);
+;;
+
+test_cisd_sc2();;