Added Input_full_ci.ml

ocaml/Input.ml

@@ -10,5 +10,6 @@ include Input_cis;;
 include Input_cisd_sc2;;
 include Input_determinants;;
 include Input_electrons;;
+include Input_full_ci;;
 
 

ocaml/Input_ao_basis.ml

@@ -3,7 +3,17 @@ open Qputils;;
 open Core.Std;;
 
 module Ao_basis : sig
-  type t
+  type t = 
+    { ao_basis        : string ;
+      ao_num          : AO_number.t ;
+      ao_prim_num     : Strictly_positive_int.t array;
+      ao_prim_num_max : Strictly_positive_int.t;
+      ao_nucl         : Nucl_number.t array;
+      ao_power        : Symmetry.Xyz.t array;
+      ao_coef         : float array;
+      ao_expo         : Positive_float.t array;
+    }
+  ;;
   val read : unit -> t
   val to_string : t -> string
 end = struct

ocaml/Input_bi_integrals.ml

@@ -3,7 +3,16 @@ open Qputils;;
 open Core.Std;;
 
 module Bielec_integrals : sig
-  type t
+  type t = 
+    { read_ao_integrals  : bool;
+      read_mo_integrals  : bool;
+      write_ao_integrals : bool;
+      write_mo_integrals : bool;
+      threshold_ao       : Positive_float.t;
+      threshold_mo       : Positive_float.t;
+      direct             : bool;
+    }
+  ;;
   val read : unit -> t
   val to_string : t -> string
 end = struct

ocaml/Input_bitmasks.ml

@@ -3,7 +3,13 @@ open Qputils;;
 open Core.Std;;
 
 module Bitmasks : sig
-  type t
+  type t = 
+    { n_int              : N_int_number.t;
+      bit_kind           : Bit_kind.t;
+      n_mask_gen         : Strictly_positive_int.t;
+      generators         : int64 array;
+    }
+  ;;
   val read : unit -> t
   val to_string : t -> string
 end = struct
@@ -12,10 +18,6 @@ end = struct
       bit_kind           : Bit_kind.t;
       n_mask_gen         : Strictly_positive_int.t;
       generators         : int64 array;
-      (*
-      n_mask_ref         : Strictly_positive_int.t;
-      reference          : int64 array;
-      *)
     }
   ;;
 

ocaml/Input_cis.ml

@@ -3,7 +3,15 @@ open Qputils;;
 open Core.Std;;
 
 module Cis_dressed : sig
-  type t
+  type t = 
+    { n_state_cis        : Strictly_positive_int.t;
+      n_core_cis         : Positive_int.t;
+      n_act_cis          : Positive_int.t;
+      mp2_dressing       : bool;
+      standard_doubles   : bool;
+      en_2_2             : bool;
+    }
+  ;;
   val read : unit -> t
   val to_string : t -> string
 end = struct

ocaml/Input_cisd_sc2.ml

@@ -3,7 +3,12 @@ open Qputils;;
 open Core.Std;;
 
 module Cisd_sc2 : sig
-  type t
+  type t = 
+    { n_det_max_cisd_sc2 : Strictly_positive_int.t;
+      pt2_max            : Positive_float.t;
+      do_pt2_end         : bool;
+    }
+  ;;
   val read : unit -> t
   val to_string : t -> string
 end = struct

ocaml/Input_determinants.ml

@@ -3,7 +3,23 @@ open Qputils;;
 open Core.Std;;
 
 module Determinants : sig
-  type t
+  type t = 
+    { n_int                  : N_int_number.t;
+      bit_kind               : Bit_kind.t;
+      mo_label               : Non_empty_string.t;
+      n_det                  : Det_number.t;
+      n_states               : States_number.t;
+      n_states_diag          : States_number.t;
+      n_det_max_jacobi       : Det_number.t;
+      threshold_generators   : Positive_float.t;
+      threshold_selectors    : Positive_float.t; 
+      read_wf                : bool;
+      expected_s2            : Positive_float.t;
+      s2_eig                 : bool;
+      psi_coef               : Det_coef.t array;
+      psi_det                : Determinant.t array;
+    }
+  ;;
   val read : unit -> t
   val to_string : t -> string
 end = struct

ocaml/Input_full_ci.ml

@@ -0,0 +1,72 @@
+open Qptypes;;
+open Qputils;;
+open Core.Std;;
+
+module Full_ci : sig
+  type t = 
+    { n_det_max_fci      : Strictly_positive_int.t;
+      pt2_max            : Positive_float.t;
+      do_pt2_end         : bool;
+    }
+  ;;
+  val read : unit -> t
+  val to_string : t -> string
+end = struct
+  type t = 
+    { n_det_max_fci      : Strictly_positive_int.t;
+      pt2_max            : Positive_float.t;
+      do_pt2_end         : bool;
+    }
+  ;;
+
+  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 ()
+    |> Strictly_positive_int.of_int
+  ;;
+
+  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 ()
+    |> Positive_float.of_float
+  ;;
+
+  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 read () = 
+    { n_det_max_fci    = read_n_det_max_fci ();
+    pt2_max            = read_pt2_max ();
+    do_pt2_end         = read_do_pt2_end ();
+    }
+  ;;
+
+  let to_string b =
+    Printf.sprintf "
+n_det_max_fci      = %s
+pt2_max            = %s
+do_pt2_end         = %s
+"
+        (Strictly_positive_int.to_string b.n_det_max_fci)
+        (Positive_float.to_string b.pt2_max)
+        (Bool.to_string b.do_pt2_end)
+end
+
+

ocaml/test_input.ml

@@ -47,4 +47,11 @@ let test_electrons () =
   print_endline (Input.Electrons.to_string b);
 ;;
 
-test_electrons();;
+let test_fci () =
+  Ezfio.set_file "F2.ezfio" ;
+  let b = Input.Full_ci.read ()
+  in
+  print_endline (Input.Full_ci.to_string b);
+;;
+
+test_fci();;