Merge pull request #12 from scemama/master

merge with scemama

plugins/MRCC_CASSD/mrcc_cassd.irp.f

@@ -1,15 +1,25 @@
 program mrcc
   implicit none
+  double precision, allocatable  :: energy(:)
+  allocate (energy(N_states))
+  
   read_wf = .True.
   SOFT_TOUCH read_wf
   call print_cas_coefs
   call set_generators_bitmasks_as_holes_and_particles
-  call run
+  call run(N_states,energy)
+  if(do_pt2_end)then
+    call run_pt2(N_states,energy)
+  endif
+  deallocate(energy)
 end
 
-subroutine run
+subroutine run(N_st,energy)
   implicit none
   
+  integer, intent(in) :: N_st 
+  double precision, intent(out) :: energy(N_st) 
+
   integer :: i
 
   double precision :: E_new, E_old, delta_e
@@ -37,6 +47,50 @@ subroutine run
     endif
   enddo
   call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
+  energy(:) = ci_energy_dressed(:)
+
+end
+
+
+subroutine run_pt2(N_st,energy) 
+  implicit none 
+  integer :: i,j,k 
+  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:) 
+  integer, intent(in)          :: N_st 
+  double precision, intent(in) :: energy(N_st) 
+  allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st)) 
+  pt2 = 0.d0 
+ 
+  print*,'Last iteration only to compute the PT2' 
+  threshold_selectors = 1.d0 
+  threshold_generators = 0.999d0 
+ 
+  N_det_generators = lambda_mrcc_pt2(0) 
+  do i=1,N_det_generators 
+    j = lambda_mrcc_pt2(i)  
+    do k=1,N_int 
+      psi_det_generators(k,1,i) = psi_non_ref(k,1,j) 
+      psi_det_generators(k,2,i) = psi_non_ref(k,2,j) 
+    enddo 
+    do k=1,N_st 
+      psi_coef_generators(i,k) = psi_non_ref_coef(j,k) 
+    enddo 
+  enddo 
+  SOFT_TOUCH N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed 
+ 
+ 
+  call H_apply_mrcc_PT2(pt2, norm_pert, H_pert_diag,  N_st) 
+  print *,  'Final step' 
+  print *,  'N_det    = ', N_det 
+  print *,  'N_states = ', N_states 
+  print *,  'PT2      = ', pt2 
+  print *,  'E        = ', energy 
+  print *,  'E+PT2    = ', energy+pt2 
+  print *,  '-----' 
+ 
+
+  call ezfio_set_full_ci_energy_pt2(energy+pt2)
+  deallocate(pt2,norm_pert)
 
 end 
 

plugins/MRCC_CASSD/mrcc_noiter.irp.f

@@ -1,16 +1,24 @@
 program mrcc_noiter
   implicit none
+  double precision, allocatable :: energy(:)
+  allocate (energy(N_states))
   read_wf = .True.
-  SOFT_TOUCH read_wf
+  threshold_generators = .9999d0
+  SOFT_TOUCH read_wf threshold_generators
   call print_cas_coefs
   call set_generators_bitmasks_as_holes_and_particles
-  call run
+  call run(N_states,energy)
+  if(do_pt2_end)then
+    call run_pt2(N_states,energy)
+  endif
+  deallocate(energy)
 end
 
-subroutine run
+subroutine run(N_st,energy)
   implicit none
   
-  double precision :: lambda
+  integer, intent(in) :: N_st
+  double precision, intent(out) :: energy(N_st)
   integer :: i,j
   do j=1,N_states_diag
     do i=1,N_det
@@ -21,6 +29,48 @@ subroutine run
   call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
   call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
   call save_wavefunction
+  energy(:) = ci_energy_dressed(:)
+end
+
+
+subroutine run_pt2(N_st,energy)
+  implicit none
+  integer :: i,j,k
+  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
+  integer, intent(in)          :: N_st
+  double precision, intent(in) :: energy(N_st)
+  allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
+  pt2 = 0.d0
+
+  print*,'Last iteration only to compute the PT2'
+  threshold_selectors = 1.d0
+  threshold_generators = 0.999d0
+
+  N_det_generators = lambda_mrcc_pt2(0)
+  do i=1,N_det_generators
+    j = lambda_mrcc_pt2(i) 
+    do k=1,N_int
+      psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
+      psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
+    enddo
+    do k=1,N_st
+      psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
+    enddo
+  enddo
+  SOFT_TOUCH N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
+
+
+  call H_apply_mrcc_PT2(pt2, norm_pert, H_pert_diag,  N_st)
+  print *,  'Final step'
+  print *,  'N_det    = ', N_det
+  print *,  'N_states = ', N_states
+  print *,  'PT2      = ', pt2
+  print *,  'E        = ', energy
+  print *,  'E+PT2    = ', energy+pt2
+  print *,  '-----'
+
+  call ezfio_set_full_ci_energy_pt2(energy+pt2)
+  deallocate(pt2,norm_pert)
 
 end
 

plugins/MRCC_Utils/H_apply.irp.f

@@ -24,5 +24,12 @@ s.data["size_max"] = "3072"
 print s
 
 
+
+s = H_apply_zmq("mrcc_PT2")
+s.energy = "ci_electronic_energy_dressed"
+s.set_perturbation("epstein_nesbet_2x2")
+s.unset_openmp()
+print s
+
 END_SHELL
 

plugins/MRCC_Utils/davidson.irp.f

@@ -189,10 +189,10 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
   ! Davidson iterations
   ! ===================
   
+  
+  integer :: iteration
   converged = .False.
-  
   do while (.not.converged)
-    
     !$OMP PARALLEL DEFAULT(NONE)                                     &
         !$OMP PRIVATE(k,i) SHARED(U,u_in,sze,N_st)
     do k=1,N_st
@@ -206,6 +206,7 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
     
     do iter=1,davidson_sze_max-1
       
+
       ! Compute W_k = H |u_k>
       ! ----------------------
       

plugins/MRCC_Utils/mrcc_utils.irp.f

@@ -1,4 +1,5 @@
  BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
+&BEGIN_PROVIDER [ integer, lambda_mrcc_pt2, (0:psi_det_size) ]
   implicit none
   BEGIN_DOC
   ! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
@@ -7,12 +8,15 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
   double precision               :: ihpsi_current(N_states)
   integer                        :: i_pert_count
   double precision               :: hii, lambda_pert
+  integer                        :: N_lambda_mrcc_pt2
 
   i_pert_count = 0
   lambda_mrcc = 0.d0
+  N_lambda_mrcc_pt2 = 0
+  lambda_mrcc_pt2(0) = 0
 
     do i=1,N_det_non_ref
-      call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
+      call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef_normalized, N_int, N_det_ref,&
           size(psi_ref_coef,1), N_states,ihpsi_current)
       call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
       do k=1,N_states
@@ -24,9 +28,14 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
         if (lambda_pert / lambda_mrcc(k,i)  < 0.5d0) then
           i_pert_count += 1
           lambda_mrcc(k,i) = 0.d0
+          if (lambda_mrcc_pt2(N_lambda_mrcc_pt2) /= i) then
+            N_lambda_mrcc_pt2 += 1
+            lambda_mrcc_pt2(N_lambda_mrcc_pt2) = i
+          endif
         endif
       enddo
     enddo
+    lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2
   
   print*,'N_det_non_ref = ',N_det_non_ref
   print*,'Number of ignored determinants = ',i_pert_count  

plugins/Perturbation/perturbation.template.f

@@ -3,7 +3,7 @@ import perturbation
 END_SHELL
 
 
-subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp)
+subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
   implicit none
   BEGIN_DOC
   !  Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply
@@ -14,6 +14,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
   integer(bit_kind), intent(in)  :: buffer(Nint,2,buffer_size)
   integer(bit_kind),intent(in)    :: key_mask(Nint,2)
   double precision, intent(in)    :: fock_diag_tmp(2,0:mo_tot_num)
+  double precision, intent(in)    :: electronic_energy(N_st)
   double precision, intent(inout) :: sum_norm_pert(N_st),sum_e_2_pert(N_st)
   double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st)
   double precision               :: c_pert(N_st), e_2_pert(N_st),  H_pert_diag(N_st)
@@ -151,7 +152,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
           idx_microlist_zero(ptr_microlist(1)+l) = idx_microlist(ptr_microlist(smallerlist)+l)
         enddo
       end if
-      call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp,     &
+      call pt2_$PERT(electronic_energy,psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp,     &
           c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist)+N_microlist(0),        &
           n_st,microlist_zero,idx_microlist_zero,N_microlist(smallerlist)+N_microlist(0))
     else
@@ -160,11 +161,11 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
         cycle
       end if
     
-      call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp,        &
+      call pt2_$PERT(electronic_energy,psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp,        &
         c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) 
     end if
     
-!     call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp,        &
+!     call pt2_$PERT(electronic_energy,psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp,        &
 !          c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) 
 
     do k = 1,N_st
@@ -182,7 +183,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
 end
 
 
-subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp)
+subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
   implicit none
   BEGIN_DOC
   !  Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply
@@ -193,6 +194,7 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
   integer(bit_kind), intent(in)  :: buffer(Nint,2,buffer_size)
   integer(bit_kind),intent(in)    :: key_mask(Nint,2)
   double precision, intent(in)    :: fock_diag_tmp(2,0:mo_tot_num)
+  double precision, intent(in)    :: electronic_energy(N_st)
   double precision, intent(inout) :: sum_norm_pert(N_st),sum_e_2_pert(N_st)
   double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st)
   double precision               :: c_pert(N_st), e_2_pert(N_st),  H_pert_diag(N_st)
@@ -241,7 +243,7 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
       cycle
     endif
     
-    call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp,        &
+    call pt2_$PERT(electronic_energy,psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp,        &
          c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) 
 
     do k = 1,N_st

plugins/Perturbation/pt2_equations.irp.f

@@ -29,11 +29,11 @@ subroutine pt2_epstein_nesbet ($arguments)
   
   h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
   do i =1,N_st
-    if(CI_electronic_energy(i)>h.and.CI_electronic_energy(i).ne.0.d0)then
+    if(electronic_energy(i)>h.and.electronic_energy(i).ne.0.d0)then
       c_pert(i) = -1.d0
       e_2_pert(i) = selection_criterion*selection_criterion_factor*2.d0
-    else if  (dabs(CI_electronic_energy(i) - h) > 1.d-6) then
+    else if  (dabs(electronic_energy(i) - h) > 1.d-6) then
-        c_pert(i) = i_H_psi_array(i) / (CI_electronic_energy(i) - h)
+        c_pert(i) = i_H_psi_array(i) / (electronic_energy(i) - h)
         H_pert_diag(i) = h*c_pert(i)*c_pert(i)
         e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
     else
@@ -66,7 +66,6 @@ subroutine pt2_epstein_nesbet_2x2 ($arguments)
   double precision               :: i_H_psi_array(N_st)
   ASSERT (Nint == N_int)
   ASSERT (Nint > 0)
-  PROVIDE CI_electronic_energy
 
   !call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
   call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
@@ -74,7 +73,7 @@ subroutine pt2_epstein_nesbet_2x2 ($arguments)
   h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
   do i =1,N_st
     if (i_H_psi_array(i) /= 0.d0) then
-      delta_e = h - CI_electronic_energy(i)
+      delta_e = h - electronic_energy(i)
       if (delta_e > 0.d0) then
         e_2_pert(i) = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i)))
       else
@@ -165,7 +164,7 @@ subroutine pt2_epstein_nesbet_SC2_projected ($arguments)
   ! 
   ! that can be repeated by repeating all the double excitations
   !
-  ! : you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
+  ! : you repeat all the correlation energy already taken into account in electronic_energy(1)
   ! 
   ! that could be repeated to this determinant.
   !
@@ -195,16 +194,16 @@ subroutine pt2_epstein_nesbet_SC2_projected ($arguments)
   enddo
   h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
   h = h + accu_e_corr
-  delta_E = 1.d0/(CI_SC2_electronic_energy(1) - h)
+  delta_E = 1.d0/(electronic_energy(1) - h)
 
 
-  c_pert(1) = i_H_psi_array(1) /(CI_SC2_electronic_energy(1) - h)
+  c_pert(1) = i_H_psi_array(1) /(electronic_energy(1) - h)
   e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
 
   do i =2,N_st
     H_pert_diag(i) = h
-    if  (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
+    if  (dabs(electronic_energy(i) - h) > 1.d-6) then
-      c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h))
+      c_pert(i) = i_H_psi_array(i) / (-dabs(electronic_energy(i) - h))
       e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
     else
       c_pert(i) = i_H_psi_array(i)
@@ -248,7 +247,7 @@ subroutine pt2_epstein_nesbet_SC2_no_projected ($arguments)
   ! 
   ! that can be repeated by repeating all the double excitations
   !
-  ! : you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
+  ! : you repeat all the correlation energy already taken into account in electronic_energy(1)
   ! 
   ! that could be repeated to this determinant.
   !
@@ -278,16 +277,16 @@ subroutine pt2_epstein_nesbet_SC2_no_projected ($arguments)
   enddo
   h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
   h = h + accu_e_corr
-  delta_E = 1.d0/(CI_SC2_electronic_energy(1) - h)
+  delta_E = 1.d0/(electronic_energy(1) - h)
 
 
-  c_pert(1) = i_H_psi_array(1) /(CI_SC2_electronic_energy(1) - h)
+  c_pert(1) = i_H_psi_array(1) /(electronic_energy(1) - h)
   e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
 
   do i =2,N_st
     H_pert_diag(i) = h
-    if  (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
+    if  (dabs(electronic_energy(i) - h) > 1.d-6) then
-      c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h))
+      c_pert(i) = i_H_psi_array(i) / (-dabs(electronic_energy(i) - h))
       e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
     else
       c_pert(i) = i_H_psi_array(i)
@@ -328,11 +327,11 @@ subroutine pt2_epstein_nesbet_sc2 ($arguments)
   
   h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
   do i =1,N_st
-    if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then
+    if(electronic_energy(i)>h.and.electronic_energy(i).ne.0.d0)then
       c_pert(i) = -1.d0
       e_2_pert(i) = selection_criterion*selection_criterion_factor*2.d0
-    else if  (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
+    else if  (dabs(electronic_energy(i) - h) > 1.d-6) then
-        c_pert(i) = i_H_psi_array(i) / (CI_SC2_electronic_energy(i) - h)
+        c_pert(i) = i_H_psi_array(i) / (electronic_energy(i) - h)
         H_pert_diag(i) = h*c_pert(i)*c_pert(i)
         e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
     else
@@ -348,7 +347,7 @@ end
 
 SUBST [ arguments, declarations ]
 
-det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist ;
+electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist ;
 
     integer, intent(in)             :: Nint
     integer, intent(in)             :: ndet
@@ -357,6 +356,7 @@ det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minili
     integer(bit_kind), intent(in)   :: det_ref (Nint,2)
     integer(bit_kind), intent(in)   :: det_pert(Nint,2)
     double precision , intent(in)   :: fock_diag_tmp(2,mo_tot_num+1)
+    double precision , intent(in)    :: electronic_energy(N_st)
     double precision , intent(out)  :: c_pert(N_st)
     double precision , intent(out)  :: e_2_pert(N_st)
     double precision, intent(out)   :: H_pert_diag(N_st)

plugins/Psiref_CAS/psi_ref.irp.f

@@ -23,7 +23,21 @@ use bitmasks
       psi_ref_coef(i,k) = psi_cas_coef(i,k)
     enddo
   enddo
-  call normalize(psi_ref_coef, N_det_ref)
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, psi_ref_coef_normalized,  (psi_det_size,n_states) ]
+ implicit none
+ BEGIN_DOC
+! Normalized coefficients of the reference
+ END_DOC
+ integer :: i,j,k
+ do k=1,N_states
+   do j=1,N_det_ref
+     psi_ref_coef_normalized(j,k) = psi_ref_coef(j,k)
+   enddo
+   call normalize(psi_ref_coef_normalized(1,k), N_det_ref)
+ enddo
 
 END_PROVIDER
 

scripts/generate_h_apply.py

@@ -61,6 +61,7 @@ class H_apply(object):
     s["params_post"] = ""
 
     self.selection_pt2 = None
+    self.energy = "CI_electronic_energy"
     self.perturbation = None
     self.do_double_exc = do_double_exc
    #s["omp_parallel"]     = """!$OMP PARALLEL DEFAULT(NONE)          &
@@ -264,13 +265,13 @@ class H_apply(object):
           self.data["keys_work"] = """
 !          if(check_double_excitation)then
             call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
-             sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask,fock_diag_tmp)
+             sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask,fock_diag_tmp,%s)
-          """%(pert)
+          """%(pert,self.energy)
       else: 
           self.data["keys_work"] = """
             call perturb_buffer_by_mono_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
-             sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask,fock_diag_tmp)
+             sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask,fock_diag_tmp,%s)
-          """%(pert)
+          """%(pert,self.energy)
 
 
       self.data["finalization"] = """

tests/bats/qp.bats

@@ -155,7 +155,7 @@ function run_all_1h_1p() {
   ezfio set determinants read_wf True
   qp_run mrcc_cassd $INPUT  
   energy="$(ezfio get mrcc_cassd energy)"
-  eq $energy -76.2286679037553  1.e-4
+  eq $energy -76.2284994316618  1.e-4
   
 }