Ocaml default on multiple files

data/ezfio_defaults

@@ -1,60 +0,0 @@
-bielec_integrals
-  read_ao_integrals          False
-  read_mo_integrals          False
-  write_ao_integrals         False
-  write_mo_integrals         False
-  threshold_ao               1.e-15
-  threshold_mo               1.e-15
-  direct                     False
-
-cis_dressed 
-  n_state_cis                10
-  n_core_cis                 0
-  n_act_cis                  mo_basis_mo_tot_num
-  mp2_dressing               False
-  standard_doubles           True
-  en_2_2                     False
-
-determinants
-  n_states                   1
-  n_states_diag              determinants_n_states
-  n_det_max_jacobi           1000
-  threshold_generators       0.99
-  threshold_selectors        0.999
-  read_wf                    False
-  s2_eig                     False
-  only_single_double_dm      False
-
-full_ci
-  n_det_max_fci              10000
-  n_det_max_fci_property     50000
-  pt2_max                    1.e-4
-  do_pt2_end                 True
-  var_pt2_ratio              0.75
-
-all_singles
-  n_det_max_fci              50000
-  pt2_max                    1.e-8
-  do_pt2_end                 False
-
-cassd  
-  n_det_max_cassd            10000
-  pt2_max                    1.e-4
-  do_pt2_end                 True
-                            
-hartree_fock
-  n_it_scf_max               200
-  thresh_scf                 1.e-10
-  guess                      "Huckel"
-
-cisd_selected
-  n_det_max_cisd         10000
-  pt2_max                    1.e-4
-
-cisd_sc2_selected
-  n_det_max_cisd_sc2         10000
-  pt2_max                    1.e-4
-  do_pt2_end                 True
-
-properties 
-  z_one_point                3.9

ocaml/Input_full_ci.ml

@@ -3,7 +3,7 @@ open Qputils;;
 open Core.Std;;
 
 module Full_ci : sig
-  type t = 
+  type t =  
     { n_det_max_fci      : Det_number_max.t;
       pt2_max            : PT2_energy.t;
       do_pt2_end         : bool;

ocaml/Input_mo_basis.ml

@@ -2,27 +2,21 @@ open Qptypes;;
 open Qputils;;
 open Core.Std;;
 
+type t_mo = 
+  { mo_tot_num      : MO_number.t ;
+    mo_label        : MO_label.t;
+    mo_occ          : MO_occ.t array;
+    mo_coef         : (MO_coef.t array) array;
+    ao_md5          : MD5.t;
+  } with sexp
+
 module Mo_basis : sig
-  type t = 
+  type t =  t_mo
-    { mo_tot_num      : MO_number.t ;
-      mo_label        : MO_label.t;
-      mo_occ          : MO_occ.t array;
-      mo_coef         : (MO_coef.t array) array;
-      ao_md5          : MD5.t;
-    } with sexp
-  ;;
   val read : unit -> t option
   val to_string : t -> string
   val to_rst : t -> Rst_string.t
 end = struct
-  type t = 
+  type t = t_mo
-    { mo_tot_num      : MO_number.t ;
-      mo_label        : MO_label.t;
-      mo_occ          : MO_occ.t array;
-      mo_coef         : (MO_coef.t array) array;
-      ao_md5          : MD5.t;
-    } with sexp
-  ;;
 
   let get_default = Qpackage.get_ezfio_default "mo_basis";;
 

ocaml/Qpackage.ml

@@ -71,8 +71,8 @@ let executables = lazy (
 )
 
 
-let get_ezfio_default directory data =
+
-  let filename = root^"/data/ezfio_defaults" in
+let get_ezfio_default_in_file ~directory ~data ~filename =
   let lines = In_channel.with_file filename ~f:(fun in_channel ->
     In_channel.input_lines in_channel) in
   let rec find_dir = function
@@ -93,8 +93,10 @@ let get_ezfio_default directory data =
           begin
             match (String.lsplit2 ~on:' ' (String.strip line)) with
               | Some (l,r) -> 
-                if (l = data) then (String.lowercase (String.strip r))
+                if (l = data) then 
-                else find_data rest
+                  String.lowercase (String.strip r)
+                else
+                  find_data rest
               | None -> raise Not_found
           end
     | [] -> raise Not_found
@@ -102,3 +104,23 @@ let get_ezfio_default directory data =
   find_dir lines
     |> find_data ;
 ;;
+
+let get_ezfio_default directory data =
+  let dirname = root^"/data/ezfio_defaults/" in
+  
+  let rec aux = function 
+  | []           -> raise Not_found
+  | filename :: tail ->
+    let filename = 
+      dirname^filename
+    in
+    try
+      get_ezfio_default_in_file ~directory ~data ~filename
+    with
+    | Not_found -> aux tail
+  in
+  Sys.readdir dirname
+  |> Array.to_list
+  |> aux 
+;;
+