Merge pull request #155 from scemama/master

Fixed QMCPACK bugs (Issue #154)

ocaml/Input_determinants_by_hand.ml

@@ -11,7 +11,8 @@ module Determinants_by_hand : sig
       psi_coef               : Det_coef.t array;
       psi_det                : Determinant.t array;
     } with sexp
-  val read  : unit -> t option
+  val read  : unit -> t
+  val read_maybe  : unit -> t option
   val write : t -> unit
   val to_string : t -> string
   val to_rst : t -> Rst_string.t
@@ -210,13 +211,6 @@ end = struct
 
   let read () =
     if (Ezfio.has_mo_basis_mo_tot_num ()) then
-      let n_det = 
-         read_n_det ()
-      in
-      if ( (Det_number.to_int n_det) > n_det_read_max ) then
-        None
-      else
-        Some
         { n_int                  = read_n_int ()                ;
           bit_kind               = read_bit_kind ()             ;
           n_det                  = read_n_det ()                ;
@@ -224,6 +218,17 @@ end = struct
           psi_coef               = read_psi_coef ()             ;
           psi_det                = read_psi_det ()              ;
         }
+    else
+      failwith "No molecular orbitals, so no determinants"
+  ;;
+
+  let read_maybe () =
+    let n_det = 
+       read_n_det ()
+    in
+    if ( (Det_number.to_int n_det) < n_det_read_max ) then
+      try Some (read ()) with
+      | Failure _ -> None
     else
       None
   ;;

ocaml/TaskServer.ml

@@ -36,7 +36,7 @@ let bind_socket ~socket_type ~socket ~address =
   | 0 -> failwith @@ Printf.sprintf
         "Unable to bind the %s socket : %s "
         socket_type address
-  | -1 -> ();
+  | -1 -> ()
   | i -> 
       try
         ZMQ.Socket.bind socket address;

ocaml/qp_print_basis.ml

@@ -43,9 +43,7 @@ let psi_det () =
     failwith "Error reading EZFIO file";
   Ezfio.set_file ezfio_filename;
   let psi_det =
-    match Input.Determinants_by_hand.read () with
+    Input.Determinants_by_hand.read () 
-    | Some psi_det -> psi_det
-    | _ -> failwith "Error reading the mo set"
   in
   Input.Determinants_by_hand.to_rst psi_det 
   |> Rst_string.to_string
@@ -56,5 +54,5 @@ let psi_det () =
 let () = 
   basis ();
   mo ();
-  psi_det ();
+  psi_det ()
 

ocaml/test_message.ml

@@ -1,7 +1,7 @@
 open Core.Std
 
 let () =
-  Message.of_string "new_job tcp://127.0.0.1 inproc://ao_ints:12345 ao_integrals"
+  Message.of_string "new_job ao_integrals tcp://127.0.0.1 inproc://ao_ints:12345"
   |> Message.to_string 
   |> print_endline
   ;
@@ -37,7 +37,7 @@ let () =
   ;
 
   try
-    Message.of_string "new_job inproc://ao_ints tcp://127.0.0.1:12345 ao_integrals"
+    Message.of_string "new_job ao_integrals inproc://ao_ints tcp://127.0.0.1:12345"
     |> Message.to_string 
     |> print_endline
     ;

plugins/qmcpack/save_for_qmcpack.irp.f

@@ -14,6 +14,12 @@ program qmcpack
     enddo
   enddo
   call ezfio_set_ao_basis_ao_coef(ao_coef)
+  do j=1,mo_tot_num
+    do i=1,ao_num
+      mo_coef(i,j) *= 1.d0/ao_coef_normalization_factor(i)
+    enddo
+  enddo
+  call save_mos
   call system('rm '//trim(ezfio_filename)//'/mo_basis/ao_md5')
   call system('$QP_ROOT/src/qmcpack/qp_convert_qmcpack_to_ezfio.py '//trim(ezfio_filename))
 

scripts/ezfio_interface/qp_edit_template

@@ -75,7 +75,7 @@ let get s =
          | Ao_basis ->
            f Ao_basis.(read, to_rst)
          | Determinants_by_hand ->
-           f Determinants_by_hand.(read, to_rst)
+           f Determinants_by_hand.(read_maybe, to_rst)
 {section_to_rst}
       end
     with

src/AO_Basis/aos.irp.f

@@ -50,9 +50,6 @@ END_PROVIDER
      enddo
     enddo
     ao_coef_normalization_factor(i) = 1.d0/sqrt(norm)
-    do j=1,ao_prim_num(i)
-      ao_coef_normalized(i,j) = ao_coef_normalized(i,j) * ao_coef_normalization_factor(i)
-    enddo
   enddo
 END_PROVIDER