We always give max 10k dets in qp_edit. Read-only if more

ocaml/Input_determinants_by_hand.ml

@@ -7,14 +7,14 @@ module Determinants_by_hand : sig
     { n_int                  : N_int_number.t;
       bit_kind               : Bit_kind.t;
       n_det                  : Det_number.t;
+      n_det_qp_edit          : Det_number.t;
       n_states               : States_number.t;
       expected_s2            : Positive_float.t;
       psi_coef               : Det_coef.t array;
       psi_det                : Determinant.t array;
       state_average_weight   : Positive_float.t array;
     } [@@deriving sexp]
-  val read  : unit -> t
+  val read  : unit -> t option
-  val read_maybe  : unit -> t option
   val write : t -> unit
   val to_string : t -> string
   val to_rst : t -> Rst_string.t
@@ -28,6 +28,7 @@ end = struct
     { n_int                  : N_int_number.t;
       bit_kind               : Bit_kind.t;
       n_det                  : Det_number.t;
+      n_det_qp_edit          : Det_number.t;
       n_states               : States_number.t;
       expected_s2            : Positive_float.t;
       psi_coef               : Det_coef.t array;
@@ -38,8 +39,6 @@ end = struct
 
   let get_default = Qpackage.get_ezfio_default "determinants";;
 
-  let n_det_read_max = 10_000 ;;
-
   let read_n_int () =
     if not (Ezfio.has_determinants_n_int()) then
        Ezfio.get_mo_basis_mo_num ()
@@ -80,11 +79,26 @@ end = struct
     |> Det_number.of_int
   ;;
 
+  let read_n_det_qp_edit () =
+    let n_det = read_n_det () |> Det_number.to_int in
+    if not (Ezfio.has_determinants_n_det_qp_edit ()) then
+      Ezfio.set_determinants_n_det_qp_edit n_det
+    ;
+    Ezfio.get_determinants_n_det_qp_edit ()
+    |> Det_number.of_int
+  ;;
+
   let write_n_det n =
     Det_number.to_int n
     |> Ezfio.set_determinants_n_det
   ;;
 
+  let write_n_det_qp_edit n =
+    let n_det = read_n_det () |> Det_number.to_int in
+    min n_det (Det_number.to_int n)
+    |> Ezfio.set_determinants_n_det_qp_edit
+  ;;
+
   let read_n_states () =
     if not (Ezfio.has_determinants_n_states ()) then
       Ezfio.set_determinants_n_states 1
@@ -178,7 +192,7 @@ end = struct
     |> Ezfio.set_determinants_expected_s2
   ;;
 
-  let read_psi_coef () =
+  let read_psi_coef ~read_only () =
     if not (Ezfio.has_determinants_psi_coef ()) then
       begin
         let n_states =
@@ -189,7 +203,12 @@ end = struct
           ~data:(List.init n_states (fun i -> if (i=0) then 1. else 0. ))
           |> Ezfio.set_determinants_psi_coef
       end;
-    Ezfio.get_determinants_psi_coef ()
+    begin
+      if read_only then
+        Ezfio.get_determinants_psi_coef_qp_edit ()
+      else
+        Ezfio.get_determinants_psi_coef ()
+    end
     |> Ezfio.flattened_ezfio
     |> Array.map Det_coef.of_float
   ;;
@@ -202,12 +221,15 @@ end = struct
     and n_states =
       States_number.to_int n_states
     in
-    Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c
+    let r = 
-    |> Ezfio.set_determinants_psi_coef
+      Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c
+    in
+    Ezfio.set_determinants_psi_coef r;
+    Ezfio.set_determinants_psi_coef_qp_edit r
   ;;
 
 
-  let read_psi_det () =
+  let read_psi_det ~read_only () =
     let n_int = read_n_int ()
     and n_alpha = Ezfio.get_electrons_elec_alpha_num ()
         |> Elec_alpha_number.of_int
@@ -233,13 +255,18 @@ end = struct
           |> Ezfio.set_determinants_psi_det ;
       end  ;
     let n_int = N_int_number.to_int n_int in
-    let psi_det_array = Ezfio.get_determinants_psi_det () in
+    let psi_det_array =
+      if read_only then
+        Ezfio.get_determinants_psi_det_qp_edit ()
+      else
+        Ezfio.get_determinants_psi_det ()
+    in
     let dim = psi_det_array.Ezfio.dim
     and data =  Ezfio.flattened_ezfio psi_det_array
     in
     assert (n_int = dim.(0));
     assert (dim.(1) = 2);
-    assert (dim.(2) = (Det_number.to_int (read_n_det ())));
+    assert (dim.(2) = (Det_number.to_int (read_n_det_qp_edit ())));
     Array.init dim.(2) (fun i ->
       Array.sub data (2*n_int*i) (2*n_int) )
     |> Array.map (Determinant.of_int64_array
@@ -252,40 +279,43 @@ end = struct
       |> Array.concat
       |> Array.to_list
     in
-    Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| N_int_number.to_int n_int ; 2 ; Det_number.to_int n_det |] ~data:data
+    let r = 
-    |> Ezfio.set_determinants_psi_det
+      Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| N_int_number.to_int n_int ; 2 ; Det_number.to_int n_det |] ~data:data
+    in
+    Ezfio.set_determinants_psi_det r;
+    Ezfio.set_determinants_psi_det_qp_edit r
   ;;
 
 
   let read () =
+
+    let n_det_qp_edit = read_n_det_qp_edit () in
+    let n_det         = read_n_det         () in
+    let read_only = n_det_qp_edit <> n_det    in
+
     if (Ezfio.has_mo_basis_mo_num ()) then
+      try
+        Some
         { n_int                  = read_n_int ()                ;
           bit_kind               = read_bit_kind ()             ;
           n_det                  = read_n_det ()                ;
+          n_det_qp_edit          = read_n_det_qp_edit ()        ;
           expected_s2            = read_expected_s2 ()          ;
-          psi_coef               = read_psi_coef ()             ;
+          psi_coef               = read_psi_coef ~read_only ()  ;
-          psi_det                = read_psi_det ()              ;
+          psi_det                = read_psi_det ~read_only  ()  ;
           n_states               = read_n_states ()             ;
           state_average_weight   = read_state_average_weight () ;
         }
+      with _ -> None
     else
-      failwith "No molecular orbitals, so no determinants"
+      (* 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
   ;;
 
   let write { n_int                ;
               bit_kind             ;
               n_det                ;
+              n_det_qp_edit        ;
               expected_s2          ;
               psi_coef             ;
               psi_det              ;
@@ -297,9 +327,13 @@ end = struct
      write_n_det n_det;
      write_n_states n_states;
      write_expected_s2 expected_s2;
-     write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
+     if n_det <= n_det_qp_edit then
-     write_psi_det ~n_int:n_int ~n_det:n_det psi_det;
+        begin
-     write_state_average_weight state_average_weight;
+          write_n_det_qp_edit n_det;
+          write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
+          write_psi_det ~n_int:n_int ~n_det:n_det psi_det
+        end;
+     write_state_average_weight state_average_weight
   ;;
 
 
@@ -316,11 +350,13 @@ end = struct
         |> States_number.to_int
       and ndet =
         Det_number.to_int b.n_det
+      and ndet_qp_edit =
+        Det_number.to_int b.n_det_qp_edit
       in
       let coefs_string i =
         Array.init nstates (fun j ->
           let ishift =
-            j*ndet
+            j*ndet_qp_edit
           in
           if (ishift < Array.length b.psi_coef) then
             b.psi_coef.(i+ishift)
@@ -331,7 +367,7 @@ end = struct
         )
         |> Array.to_list |> String.concat "\t"
       in
-      Array.init ndet (fun i ->
+      Array.init ndet_qp_edit (fun i ->
         Printf.sprintf "  %s\n%s\n"
           (coefs_string i)
           (Determinant.to_string ~mo_num:mo_num b.psi_det.(i)
@@ -493,11 +529,6 @@ psi_det                = %s
           end
       | _::tail -> read_dets accu tail
       in
-      (*
-      let dets =
-        List.map String_ext.rev dets
-      in
-      *)
       let a =
         read_dets [] dets
         |> String.concat ""
@@ -513,9 +544,11 @@ psi_det                = %s
       Printf.sprintf "(n_int %d)" (N_int_number.get_max ())
     and n_states =
       Printf.sprintf "(n_states %d)" (States_number.to_int @@ read_n_states ())
+    and n_det_qp_edit =
+      Printf.sprintf "(n_det_qp_edit %d)" (Det_number.to_int @@ read_n_det_qp_edit ())
     in
     let s =
-       String.concat "" [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det]
+       String.concat "" [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det ; n_det_qp_edit ]
     in
 
 
@@ -530,7 +563,9 @@ psi_det                = %s
       Det_number.to_int n_det_new
     in
     let det =
-      read ()
+      match read () with
+      | Some x -> x
+      | None   -> failwith "No determinants in file"
     in
     let n_det_old, n_states =
       Det_number.to_int det.n_det,
@@ -561,7 +596,9 @@ psi_det                = %s
   let extract_state istate =
     Printf.printf "Extracting state %d\n" (States_number.to_int istate);
     let det =
-      read ()
+      match read () with
+      | Some x -> x
+      | None   -> failwith "No determinants in file"
     in
     let n_det, n_states =
       Det_number.to_int det.n_det,
@@ -591,7 +628,9 @@ psi_det                = %s
   let extract_states range =
     Printf.printf "Extracting states %s\n" (Range.to_string range);
     let det =
-      read ()
+      match read () with
+      | Some x -> x
+      | None   -> failwith "No determinants in file"
     in
     let n_det, n_states =
       Det_number.to_int det.n_det,

ocaml/qp_print_basis.ml

@@ -44,9 +44,12 @@ let psi_det () =
   let psi_det =
     Input.Determinants_by_hand.read ()
   in
-  Input.Determinants_by_hand.to_rst psi_det
+  match psi_det with
-  |> Rst_string.to_string
+  | Some psi_det -> 
-  |> print_endline
+      Input.Determinants_by_hand.to_rst psi_det
+      |> Rst_string.to_string
+      |> print_endline
+  | None -> ()
 
 
 

scripts/ezfio_interface/qp_edit_template

@@ -79,7 +79,7 @@ let get s =
          | Ao_basis ->
            f Ao_basis.(read, to_rst)
          | Determinants_by_hand ->
-           f Determinants_by_hand.(read_maybe, to_rst)
+           f Determinants_by_hand.(read, to_rst)
 {section_to_rst}
       end
     with

src/determinants/EZFIO.cfg

@@ -66,6 +66,12 @@ interface: ezfio
 doc: Number of determinants in the current wave function
 type: integer
 
+[n_det_qp_edit]
+interface: ezfio
+doc: Number of determinants to print in qp_edit
+type: integer
+interface: ezfio
+
 [psi_coef]
 interface: ezfio
 doc: Coefficients of the wave function
@@ -78,6 +84,18 @@ doc: Determinants of the variational space
 type: integer*8
 size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)
 
+[psi_coef_qp_edit]
+interface: ezfio
+doc: Coefficients of the wave function
+type: double precision 
+size: (determinants.n_det_qp_edit,determinants.n_states)
+
+[psi_det_qp_edit]
+interface: ezfio
+doc: Determinants of the variational space
+type: integer*8
+size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det_qp_edit)
+
 [expected_s2]
 interface: ezfio
 doc: Expected value of |S^2|

src/determinants/determinants.irp.f

@@ -44,6 +44,16 @@ BEGIN_PROVIDER [ integer, N_det ]
   ASSERT (N_det > 0)
 END_PROVIDER
 
+
+BEGIN_PROVIDER [ integer, N_det_qp_edit  ]
+  implicit none
+  BEGIN_DOC
+! Number of determinants to print in qp_edit
+  END_DOC
+
+  N_det_qp_edit = min(N_det,10000)
+END_PROVIDER
+
 BEGIN_PROVIDER [integer, max_degree_exc]
   implicit none
   integer                        :: i,degree
@@ -476,7 +486,7 @@ subroutine save_wavefunction
   endif
   if (mpi_master) then
     call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
-    endif
+  endif
 end
 
 
@@ -504,12 +514,14 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
   integer*8, allocatable         :: psi_det_save(:,:,:)
   double precision, allocatable  :: psi_coef_save(:,:)
 
+  double precision               :: accu_norm
   integer                        :: i,j,k
 
   if (mpi_master) then
     call ezfio_set_determinants_N_int(N_int)
     call ezfio_set_determinants_bit_kind(bit_kind)
     call ezfio_set_determinants_N_det(ndet)
+    call ezfio_set_determinants_N_det_qp_edit(N_det_qp_edit)
     call ezfio_set_determinants_n_states(nstates)
     call ezfio_set_determinants_mo_label(mo_label)
 
@@ -522,10 +534,10 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
       enddo
     enddo
     call ezfio_set_determinants_psi_det(psi_det_save)
+    call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
     deallocate (psi_det_save)
 
     allocate (psi_coef_save(ndet,nstates))
-    double precision               :: accu_norm
     do k=1,nstates
       do i=1,ndet
         psi_coef_save(i,k) = psicoef(i,k)
@@ -535,6 +547,18 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
 
     call ezfio_set_determinants_psi_coef(psi_coef_save)
     deallocate (psi_coef_save)
+
+    allocate (psi_coef_save(N_det_qp_edit,nstates))
+    do k=1,nstates
+      do i=1,N_det_qp_edit
+        psi_coef_save(i,k) = psicoef(i,k)
+      enddo
+      call normalize(psi_coef_save(1,k),N_det_qp_edit)
+    enddo
+
+    call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save)
+    deallocate (psi_coef_save)
+
     call write_int(6,ndet,'Saved determinants')
   endif
 end