allow no basis set

data/basis/none

@@ -0,0 +1,5 @@
+$DATA
+
+HYDROGEN
+
+$END

ocaml/Input_ao_basis.ml

@@ -247,8 +247,7 @@ end = struct
 
 
   let read () =
-    if (Ezfio.has_ao_basis_ao_basis ()) then
-      begin
+      try
         let result =
           { ao_basis        = read_ao_basis ();
             ao_num          = read_ao_num () ;
@@ -267,9 +266,8 @@ end = struct
         |> MD5.to_string
         |> Ezfio.set_ao_basis_ao_md5 ;
         Some result
-      end
-    else
-      None
+      with
+      | _ -> (Ezfio.set_ao_basis_ao_md5 "None" ; None)
   ;;
 
 

ocaml/qp_create_ezfio.ml

@@ -478,6 +478,7 @@ let run ?o b au c d m p cart xyz_file =
         let nmax =
           Nucl_number.get_max ()
         in
+
         let rec do_work (accu:(Atom.t*Nucl_number.t) list) (n:int) = function
         | [] -> accu
         | e::tail ->
@@ -520,6 +521,8 @@ let run ?o b au c d m p cart xyz_file =
       in
       let long_basis = Long_basis.of_basis basis in
       let ao_num = List.length long_basis in
+      if ao_num > 0 then
+        begin
           Ezfio.set_ao_basis_ao_num ao_num;
           Ezfio.set_ao_basis_ao_basis b;
           Ezfio.set_basis_basis b;
@@ -655,6 +658,7 @@ let run ?o b au c d m p cart xyz_file =
           match Input.Ao_basis.read () with
           | None -> failwith "Error in basis"
           | Some x -> Input.Ao_basis.write x
+     end
   in
   let () =
     try write_file () with
@@ -781,7 +785,7 @@ If a file with the same name as the basis set exists, this file will be read.  O
   run ?o:output basis au charge dummy multiplicity pseudo cart xyz_filename
   )
   with
-  | Failure txt  -> Printf.eprintf "Fatal error: %s\n%!" txt
+(*  | Failure txt  -> Printf.eprintf "Fatal error: %s\n%!" txt *)
   | Command_line.Error txt  -> Printf.eprintf "Command line error: %s\n%!" txt
 
 

scripts/ezfio_interface/qp_edit_template

@@ -172,11 +172,8 @@ let run check_only ?ndet ?state ezfio_filename =
 
   (* Reorder basis set *)
   begin
-    let aos =
     match Input.Ao_basis.read() with
-      | Some x -> x
-      | _ -> assert false
-    in
+    | Some aos -> 
         let ordering = Input.Ao_basis.ordering aos in
         let test = Array.copy ordering in
         Array.sort compare test ;
@@ -191,6 +188,7 @@ let run check_only ?ndet ?state ezfio_filename =
               let new_mos = Input.Mo_basis.reorder mos ordering in
               Input.Mo_basis.write new_mos
         end
+    | _ -> ()
   end;
 
   begin

src/ao_two_e_ints/EZFIO.cfg

@@ -22,4 +22,4 @@ ezfio_name: direct
 type: logical
 doc: Perform Cholesky decomposition of AO integrals
 interface: ezfio,provider,ocaml
-default: True
+default: False

src/mo_basis/utils.irp.f

@@ -3,7 +3,6 @@ subroutine save_mos
   double precision, allocatable  :: buffer(:,:)
   integer                        :: i,j
 
-  call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
   call ezfio_set_mo_basis_mo_num(mo_num)
   call ezfio_set_mo_basis_mo_label(mo_label)
   call ezfio_set_mo_basis_ao_md5(ao_md5)
@@ -27,7 +26,7 @@ subroutine save_mos_no_occ
   double precision, allocatable  :: buffer(:,:)
   integer                        :: i,j
 
-  call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
+!  call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
  !call ezfio_set_mo_basis_mo_num(mo_num)
  !call ezfio_set_mo_basis_mo_label(mo_label)
  !call ezfio_set_mo_basis_ao_md5(ao_md5)
@@ -48,7 +47,7 @@ subroutine save_mos_truncated(n)
   double precision, allocatable  :: buffer(:,:)
   integer                        :: i,j,n
 
-  call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
+!  call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
 
   call ezfio_set_mo_basis_mo_num(n)
   call ezfio_set_mo_basis_mo_label(mo_label)