Added default for n_int in ocaml

ocaml/Bitlist.ml

@@ -62,6 +62,13 @@ let of_int64_list l =
   List.flatten result
 ;;
 
+(* Compute n_int *)
+let n_int_of_mo_tot_num mo_tot_num =
+  let bit_kind_size = Bit_kind_size.to_int Qpackage.bit_kind_size in
+  N_int_number.of_int ( (mo_tot_num-1)/bit_kind_size + 1 )
+;;
+
+(* Create a zero bit list *)
 let zero n_int =
   let n_int = N_int_number.to_int n_int in
   let a = Array.init n_int (fun i-> 0L)  in

ocaml/Qpackage.ml

@@ -1,4 +1,5 @@
 open Core.Std;;
+open Qptypes;;
 
 (** Variables related to the quantum package installation *)
 
@@ -9,3 +10,32 @@ Please source the quantum_package.rc file."
   | Some x -> x 
 ;;
 
+let bit_kind_size = 
+  let filename = root^"/src/Bitmask/bitmasks_module.f90" in
+  if not (Sys.file_exists_exn filename) then
+     raise (Failure ("File "^filename^" not found"));
+
+  let in_channel = In_channel.create filename in
+  let lines = In_channel.input_lines in_channel in
+  In_channel.close in_channel;
+
+  let rec get_data = function
+  | [] -> raise (Failure ("bit_kind_size not found in "^filename)) 
+  | line::tail -> 
+     let line = 
+     begin match String.split ~on:'!' line |> List.hd with
+     | Some x -> x
+     | None -> ""
+     end in
+     begin match (String.rsplit2 ~on:':' line) with
+     | Some (_ ,buffer) -> 
+       begin match (String.split ~on:'=' buffer |> List.map ~f:String.strip) with
+       | ["bit_kind_size"; x] -> 
+         Int.of_string x |> Bit_kind_size.of_int
+       | _  -> get_data tail
+       end
+     | _ -> get_data tail
+     end
+  in
+  get_data lines
+;;

ocaml/Qputils.ml

@@ -1,3 +1,4 @@
 let (/) (a:string) (b:string) = a^"/"^b;;
 
 
+

ocaml/qp_set_mo_class.ml

@@ -59,7 +59,10 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
     failure "mo_basis/mo_tot_num not found" ;
 
   let mo_tot_num = Ezfio.get_mo_basis_mo_tot_num () in
-  let n_int = N_int_number.of_int (Ezfio.get_determinants_n_int ()) in
+  let n_int =
+     try  N_int_number.of_int (Ezfio.get_determinants_n_int ())
+     with _ -> Bitlist.n_int_of_mo_tot_num mo_tot_num 
+  in
 
 
   let mo_class = Array.init mo_tot_num ~f:(fun i -> None) in

ocaml/qptypes_generator.ml

@@ -30,23 +30,44 @@ let input_data = "
 
 * MO_number : int  
   assert (x > 0) ; 
+  if (x > 1000) then
+    warning \"More than 1000 MOs\";
   if (Ezfio.has_mo_basis_mo_tot_num ()) then
     assert (x <= (Ezfio.get_mo_basis_mo_tot_num ()));
 
 * AO_number : int  
   assert (x > 0) ; 
+  if (x > 1000) then
+    warning \"More than 1000 AOs\";
   if (Ezfio.has_ao_basis_ao_num ()) then
     assert (x <= (Ezfio.get_ao_basis_ao_num ()));
 
 * N_int_number : int 
   assert (x > 0) ; 
+  if (x > 100) then
+    warning \"N_int > 100\";
   if (Ezfio.has_determinants_n_int ()) then
     assert (x == (Ezfio.get_determinants_n_int ()));
 
 * Det_number : int 
   assert (x > 0) ; 
+  if (x > 100000000) then
+    warning \"More than 100 million determinants\";
   if (Ezfio.has_determinants_det_num ()) then
     assert (x <= (Ezfio.get_determinants_det_num ()));
+
+* Bit_kind_size : int  
+  begin match x with
+  | 8 | 16 | 32 | 64 -> ()
+  | _ -> raise (Failure \"Bit_kind_size should be (8|16|32|64).\")
+  end;
+
+* Bit_kind : int  
+  begin match x with
+  | 1 | 2 | 4 | 8 -> ()
+  | _ -> raise (Failure \"Bit_kind should be (1|2|4|8).\")
+  end;
+
 "
 ;;
 
@@ -66,6 +87,7 @@ end
 ;;
 
 let parse_input input=
+  print_string "let warning = print_string;;\n" ;
   let rec parse result = function
     | [] -> result
     | ( "" , ""   )::tail -> parse result tail

scripts/update_README.py

@@ -22,8 +22,9 @@ header = """
 """
 
 try:
-  subprocess.check_output("git status".split())
-  has_git = True
+# subprocess.check_output("git status".split())
+# has_git = True
+  pass
 except OSError:
   has_git = False
 

src/Utils/map_module.f90

@@ -84,11 +84,14 @@ subroutine map_init(map,keymax)
    print *,  'Unable to allocate map'
    stop 5
  endif
-!sze = max(sqrt(map%map_size/16.d0),2048.d0)
  sze = 2
+ !$OMP PARALLEL DEFAULT(NONE) SHARED(map,sze) PRIVATE(i)
+ !$OMP DO SCHEDULE(STATIC,512)
  do i=0_8,map%map_size
    call cache_map_init(map%map(i),sze)
  enddo
+ !$OMP ENDDO
+ !$OMP END PARALLEL
  map%sorted = .True.
 
  call omp_unset_lock(map%lock)