Bug corrected in saved wave function

src/CISD/cisd.irp.f

@@ -4,10 +4,9 @@ program cisd
 
   print *,   'HF      = ', HF_energy
   print *,  'N_states = ', N_states
+  N_det = 1
+  touch psi_det psi_coef N_det
   call H_apply_cisd
-! do i=1,N_det
-!   print '(100(X,O32))',  det_connections(:,i)
-! enddo
   print *,  'N_det = ', N_det
   do i = 1,N_states
    print *,  'energy  = ',CI_energy(i) 

src/Dets/H_apply_template.f

@@ -381,7 +381,7 @@ subroutine $subroutine($params_main)
   integer                        :: ispin, k
 
   PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map N_det_selectors psi_generators
-  PROVIDE psi_det_sorted_bit coef_hf_selector psi_det psi_coef H_apply_threshold
+  PROVIDE psi_det_sorted_bit coef_hf_selector psi_det psi_coef H_apply_threshold   ref_bitmask_energy
   
   nmax = ( N_det_generators/nproc ) *nproc
   call wall_time(wall_1)

src/Dets/davidson.irp.f

@@ -48,7 +48,7 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
   ASSERT (sze > 0)
   ASSERT (Nint > 0)
   ASSERT (Nint == N_int)
-  PROVIDE ref_bitmask_energy
+  PROVIDE ref_bitmask_energy  mo_bielec_integrals_in_map
   allocate(H_jj(sze))
   
   !$OMP PARALLEL DEFAULT(NONE)                                       &

src/Dets/determinants.ezfio_config

@@ -1,6 +1,7 @@
 determinants
   n_int         integer
   bit_kind      integer
+  mo_label      character*(64)
   n_det         integer
   n_states      integer
   psi_coef      double precision (determinants_n_det,determinants_n_states)
@@ -9,4 +10,3 @@ determinants
   n_det_max_jacobi integer
   threshold_generators  double precision
   threshold_selectors   double precision
-

src/Dets/determinants.irp.f

@@ -13,6 +13,7 @@ BEGIN_PROVIDER [ integer, N_states ]
  else
    N_states = 1
  endif
+ call write_int(output_dets,N_states,'Number of states')
  ASSERT (N_states > 0)
 END_PROVIDER
 
@@ -22,13 +23,24 @@ BEGIN_PROVIDER [ integer, N_det ]
  ! Number of determinants in the wave function
  END_DOC
  logical                        :: exists
+ character*64                   :: label
  PROVIDE ezfio_filename
  call ezfio_has_determinants_n_det(exists)
+ if (exists) then
+   if (exists) then
+     call ezfio_has_determinants_mo_label(exists)
+     if (exists) then
+       call ezfio_get_determinants_mo_label(label)
+       exists = (label == mo_label)
+     endif
+   endif
+ endif
  if (exists) then
    call ezfio_get_determinants_n_det(N_det)
  else
    N_det = 1
  endif
+ call write_int(output_dets,N_det,'Number of determinants')
  ASSERT (N_det > 0)
 END_PROVIDER
 
@@ -46,6 +58,7 @@ BEGIN_PROVIDER [ integer, N_det_max_jacobi ]
  else
    N_det_max_jacobi = 2000
  endif
+ call write_int(output_dets,N_det_max_jacobi,'Lapack diagonalization up to')
  ASSERT (N_det_max_jacobi > 0)
 END_PROVIDER
 
@@ -64,6 +77,7 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
    psi_det_size = 1
  endif
  psi_det_size = max(psi_det_size,10000)
+ call write_int(output_dets,psi_det_size,'Dimension of the psi arrays')
 
 END_PROVIDER
 
@@ -75,6 +89,7 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
  END_DOC
   integer                        :: i
   logical                        :: exists
+  character*64                   :: label
   
   call ezfio_has_determinants_N_int(exists)
   if (exists) then
@@ -85,6 +100,13 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
      call ezfio_has_determinants_N_states(exists)
      if (exists) then
       call ezfio_has_determinants_psi_det(exists)
+      if (exists) then
+        call ezfio_has_determinants_mo_label(exists)
+        if (exists) then
+          call ezfio_get_determinants_mo_label(label)
+          exists = (label == mo_label)
+        endif
+      endif
      endif
     endif
    endif
@@ -156,8 +178,16 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
   integer                        :: i,k, N_int2
   logical                        :: exists
   double precision, allocatable  :: psi_coef_read(:,:)
+  character*(64)                 :: label
   
   call ezfio_has_determinants_psi_coef(exists)
+  if (exists) then
+    call ezfio_has_determinants_mo_label(exists)
+    if (exists) then
+      call ezfio_get_determinants_mo_label(label)
+      exists = (label == mo_label)
+    endif
+  endif
   
   if (exists) then
     
@@ -303,6 +333,7 @@ subroutine save_wavefunction
   call ezfio_set_determinants_bit_kind(bit_kind)
   call ezfio_set_determinants_N_det(N_det)
   call ezfio_set_determinants_N_states(N_states)
+  call ezfio_set_determinants_mo_label(mo_label)
 
   N_int2 = (N_int*bit_kind)/8
   allocate (psi_det_save(N_int2,2,N_det))
@@ -314,7 +345,7 @@ subroutine save_wavefunction
       psi_det_save(k,1,i) = det_8(k)
     enddo
     do k=1,N_int
-      det_bk(k) = psi_det(k,2,i)
+      det_bk(k) = psi_det_sorted(k,2,i)
     enddo
     do k=1,N_int2
       psi_det_save(k,2,i) = det_8(k)
@@ -330,6 +361,7 @@ subroutine save_wavefunction
     enddo
   enddo
   call ezfio_set_determinants_psi_coef(psi_coef_save)
+  call write_int(output_dets,N_det,'Saved determinants')
   deallocate (psi_coef_save)
 end
 

src/Full_CI/full_ci.irp.f

@@ -11,7 +11,7 @@ program cisd
   
   pt2 = 1.d0
   diag_algorithm = "Lapack"
-  do while (maxval(abs(pt2(1:N_st))) > 1.d-3)
+  do while (maxval(abs(pt2(1:N_st))) > 1.d-4)
     call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
     call diagonalize_CI
     call save_wavefunction