Bug when saving excited states solevd

ocaml/Input_determinants.ml

@@ -368,16 +368,35 @@ end = struct
     let mo_tot_num = Ezfio.get_mo_basis_mo_tot_num () in
     let mo_tot_num = MO_number.of_int mo_tot_num ~max:mo_tot_num in
     let det_text = 
-      List.map2_exn ~f:(fun coef det ->
+      let nstates =
-        Printf.sprintf "  %F\n%s\n"
+        States_number.to_int b.n_states
-        (Det_coef.to_float coef)
+      and ndet =
-        (Determinant.to_string ~mo_tot_num:mo_tot_num det 
+        Det_number.to_int b.n_det
-         |> String.split ~on:'\n'
+      in
-         |> List.map ~f:(fun x -> "  "^x)
+      let coefs_string i =
-         |> String.concat ~sep:"\n"
+        Array.init nstates (fun j -> 
+          let ishift = 
+            j*ndet
+          in
+          if (ishift < Array.length b.psi_coef) then
+            b.psi_coef.(i+ishift)
+            |> Det_coef.to_float 
+            |> Float.to_string
+          else
+            "0."
         )
-      ) (Array.to_list b.psi_coef) (Array.to_list b.psi_det)
+        |> String.concat_array ~sep:"\t"
-      |> String.concat ~sep:"\n"
+      in
+      Array.init ndet ~f:(fun i ->
+        Printf.sprintf "  %s\n%s\n"
+          (coefs_string i)
+          (Determinant.to_string ~mo_tot_num:mo_tot_num b.psi_det.(i)
+           |> String.split ~on:'\n'
+           |> List.map ~f:(fun x -> "  "^x)
+           |> String.concat ~sep:"\n"
+          )
+      )
+      |> String.concat_array ~sep:"\n"
     in
     Printf.sprintf "
 Read the current wave function ::
@@ -498,8 +517,8 @@ psi_det                = %s
 
     (* Handle determinant coefs *)
     let dets = match ( dets
-    |> String.split ~on:'\n'
+      |> String.split ~on:'\n'
-    |> List.map ~f:(String.strip)
+      |> List.map ~f:(String.strip)
     ) with 
     | _::lines -> lines 
     | _ -> failwith "Error in determinants"
@@ -511,16 +530,33 @@ psi_det                = %s
       | ""::""::tail -> read_coefs accu tail
       | ""::c::tail -> 
           let c =
-            Float.of_string c
+            String.split ~on:'\t' c
-            |> Det_coef.of_float 
+            |> List.map ~f:(fun x -> Det_coef.of_float (Float.of_string x))
+            |> Array.of_list
           in
           read_coefs (c::accu) tail
       | _::tail -> read_coefs accu tail
       in
       let a =
-        read_coefs [] dets
+        let buffer = 
-        |> List.map ~f:(fun x -> Det_coef.to_string x)
+          read_coefs [] dets
-        |> String.concat ~sep:" "
+        in
+        let nstates =
+          List.hd_exn buffer
+          |> Array.length
+        in
+        let extract_state i = 
+          let i = 
+            i-1
+          in
+          List.map ~f:(fun x -> Det_coef.to_string x.(i)) buffer
+          |> String.concat ~sep:" "
+        in
+        let rec build_result = function
+        | 1 -> extract_state 1
+        | i -> (build_result (i-1))^" "^(extract_state i)
+        in
+        build_result nstates 
       in
       "(psi_coef ("^a^"))"
     in

src/Dets/determinants.irp.f

@@ -11,11 +11,11 @@ BEGIN_PROVIDER [ integer, N_det ]
  if (read_wf) then
    call ezfio_has_determinants_n_det(exists)
    if (exists) then
-       call ezfio_has_determinants_mo_label(exists)
+     call ezfio_has_determinants_mo_label(exists)
-       if (exists) then
+     if (exists) then
-         call ezfio_get_determinants_mo_label(label)
+       call ezfio_get_determinants_mo_label(label)
-         exists = (label == mo_label)
+       exists = (label == mo_label)
-       endif
+     endif
    endif
    if (exists) then
      call ezfio_get_determinants_n_det(N_det)
@@ -726,18 +726,18 @@ subroutine save_wavefunction
   BEGIN_DOC
 !  Save the wave function into the EZFIO file
   END_DOC
-  call save_wavefunction_general(N_det,N_states,psi_det_sorted,psi_coef_sorted)
+  call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
 end
 
-subroutine save_wavefunction_general(ndet,nstates,psidet,psicoef)
+subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
   implicit none
   BEGIN_DOC
 !  Save the wave function into the EZFIO file
   END_DOC
   use bitmasks
-  integer, intent(in) :: ndet,nstates
+  integer, intent(in) :: ndet,nstates,dim_psicoef
   integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
-  double precision, intent(in)  :: psicoef(ndet,nstates)
+  double precision, intent(in)  :: psicoef(dim_psicoef,nstates)
   integer*8, allocatable         :: psi_det_save(:,:,:)
   double precision, allocatable  :: psi_coef_save(:,:)
   integer*8                      :: det_8(100)