Working on MRCC

src/CAS_SD_selected/cas_sd.irp.f

@@ -54,4 +54,42 @@ program full_ci
       exit
     endif
   enddo
+
+  ! Check that it is a CAS-SD
+  logical :: in_cas
+  integer :: exc_max
+  exc_max = 0
+  print *,  'CAS determinants'
+  do i=1,N_det_generators
+    do k=i,N_det_generators
+      call get_excitation_degree(psi_generators(1,1,k),psi_det(1,1,i),degree,N_int)
+      exc_max = max(exc_max,degree)
+    enddo
+    call debug_det(psi_generators(1,1,i),N_int)
+    print *,  ''
+  enddo
+  print *,  'Max excitation degree in the CAS :', exc_max
+  do i=1,N_det
+    in_cas = .False.
+    do k=1,N_det_generators
+      call get_excitation_degree(psi_generators(1,1,k),psi_det(1,1,i),degree,N_int)
+      if (degree == 0) then
+        in_cas = .True.
+        exit
+      endif
+    enddo
+    if (.not.in_cas) then
+      do k=i,N_det
+        call get_excitation_degree(psi_det(1,1,k),psi_det(1,1,i),degree,N_int)
+        if (degree > exc_max+2) then
+          print *,  'Error : This is not a CAS-SD : '
+          print *,  'CAS determinant:'
+          call debug_det(psi_det(1,1,i),N_int)
+          print *,  'Excited determinant:', degree
+          call debug_det(psi_det(1,1,k),N_int)
+          stop
+        endif
+      enddo
+    endif
+  enddo
 end

src/Dets/connected_to_ref.irp.f

@@ -94,9 +94,10 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
     endif
   enddo
   i += 1
-  if (i > N_det) then
+
-    return
+!  if (i > N_det) then
-  endif
+!    return
+!  endif
 
   !DIR$ FORCEINLINE
   do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref)
@@ -105,50 +106,49 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
       continue
     else
       is_in_wavefunction = .True.
-      !DEC$ LOOP COUNT MIN(3)
+      !DIR$ IVDEP
+      !DIR$ LOOP COUNT MIN(3)
       do l=2,Nint
         if ( (key(l,1) /= psi_det_sorted_bit(l,1,i)).or.                           &
               (key(l,2) /= psi_det_sorted_bit(l,2,i)) ) then
           is_in_wavefunction = .False.
-          exit
         endif
       enddo
       if (is_in_wavefunction) then
+        get_index_in_psi_det_sorted_bit = i
         exit
+!        return
       endif
     endif
     i += 1
     if (i > N_det) then
-      return
+      exit
- !    exit
+!      return
     endif
     
   enddo
-  if (is_in_wavefunction) then
-    get_index_in_psi_det_sorted_bit = i
-  endif
 
 ! DEBUG is_in_wf
-! if (is_in_wavefunction) then
+ if (is_in_wavefunction) then
-!   degree = 1
+   degree = 1
-!   do i=1,N_det
+   do i=1,N_det
-!     integer                        :: degree
+     integer                        :: degree
-!     call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
+     call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
-!     if (degree == 0) then
+     if (degree == 0) then
-!       exit
+       exit
-!     endif
+     endif
-!   enddo
+   enddo
-!   if (degree /=0) then
+   if (degree /=0) then
-!     stop 'pouet 1'
+     stop 'pouet 1'
-!   endif
+   endif
-! else
+ else
-!   do i=1,N_det
+   do i=1,N_det
-!     call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
+     call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
-!     if (degree == 0) then
+     if (degree == 0) then
-!       stop 'pouet 2'
+       stop 'pouet 2'
-!     endif
+     endif
-!   enddo
+   enddo
-! endif
+ endif
 ! END DEBUG is_in_wf
 end
 

src/MRCC/H_apply.irp.f

@@ -3,7 +3,23 @@ BEGIN_SHELL [ /usr/bin/env python ]
 from generate_h_apply import *
 
 s = H_apply("mrcc")
-s.data["keys_work"] = "call mrcc_dress(i_generator,key_idx,keys_out,N_int,iproc)"
+s.data["parameters"] = ", delta_ij_sd_, Ndet_sd"
+s.data["declarations"] += """
+    integer, intent(in) :: Ndet_sd
+    double precision, intent(in) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
+"""
+s.data["keys_work"] = "call mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,key_idx,keys_out,N_int,iproc)"
+s.data["params_post"] += ", delta_ij_sd_, Ndet_sd"
+s.data["params_main"] += "delta_ij_sd_, Ndet_sd"
+s.data["decls_main"] += """
+    integer, intent(in) :: Ndet_sd
+    double precision, intent(in) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
+"""
+s.data["finalization"] = ""
+s.data["copy_buffer"] = ""
+s.data["generate_psi_guess"] = ""
+s.data["size_max"] = "256"
+
 print s
 
 END_SHELL

src/MRCC/NEEDED_MODULES

@@ -1 +1,2 @@
-AOs BiInts Bitmask CAS_SD_selected Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
+AOs BiInts Bitmask CAS_SD_selected Dets Electrons Ezfio_files Generators_CAS Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
+

src/MRCC/README.rst

@@ -1,4 +1,14 @@
-=======
+-4.142795384334731
- Module
+
-=======
+4.695183071437694E-002
+ Determinant           64
+ ---------------------------------------------
+ 000000000000002E|000000000000002E
+ |-+++-+----------------------------------------------------------|
+ |-+++-+----------------------------------------------------------|
+
+CAS-SD: -4.14214374069306
+      : -4.14230904320551
+
+E0 = -11.5634986758976
 

src/MRCC/cas_sd.irp.f

@@ -1,57 +0,0 @@
-program full_ci
-  implicit none
-  integer                        :: i,k
-
-  
-  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
-  integer                        :: N_st, degree
-  N_st = N_states
-  allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
-  character*(64)                 :: perturbation
-  
-  pt2 = 1.d0
-  diag_algorithm = "Lapack"
-  if (N_det > n_det_max_fci) then
-    call diagonalize_CI
-    call save_wavefunction
-    psi_det = psi_det_sorted
-    psi_coef = psi_coef_sorted
-    N_det = n_det_max_fci
-    soft_touch N_det psi_det psi_coef
-    call diagonalize_CI
-    call save_wavefunction
-    print *,  'N_det    = ', N_det
-    print *,  'N_states = ', N_states
-    print *,  'PT2      = ', pt2
-    print *,  'E        = ', CI_energy
-    print *,  'E+PT2    = ', CI_energy+pt2
-    print *,  '-----'
-  endif
-
-  do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
-    call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
-
-    PROVIDE  psi_coef
-    PROVIDE  psi_det
-    PROVIDE  psi_det_sorted
-
-    if (N_det > n_det_max_fci) then
-       psi_det = psi_det_sorted
-       psi_coef = psi_coef_sorted
-       N_det = n_det_max_fci
-       soft_touch N_det psi_det psi_coef
-    endif
-    call diagonalize_CI
-    call save_wavefunction
-    print *,  'N_det    = ', N_det
-    print *,  'N_states = ', N_states
-    print *,  'PT2      = ', pt2
-    print *,  'E        = ', CI_energy
-    print *,  'E+PT2    = ', CI_energy+pt2
-    print *,  '-----'
-    call ezfio_set_full_ci_energy(CI_energy)
-    if (abort_all) then
-      exit
-    endif
-  enddo
-end

src/MRCC/mrcc.irp.f

@@ -2,17 +2,17 @@ program mrcc
   implicit none
   read_wf = .True.
   TOUCH read_wf
+  call run
+end
 
+subroutine run
+  implicit none
 
   print *, N_det
   print *, N_det_cas
   print *, N_det_sd
-!  psi_cas, (N_int,2,N_det_generators) ]
-!psi_cas_coefs,  (N_det_generators,n_states) ]
-!psi_sd,  (N_int,2,psi_det_size) ]
-!psi_sd_coefs, (psi_det_size,n_states) ]
 
-  call update_generators
+!  call update_generators
   integer :: i
   print *,  'CAS'
   print *,  '==='
@@ -21,19 +21,23 @@ program mrcc
     call debug_det(psi_cas(1,1,i),N_int)
   enddo
 
-  print *,  'SD'
+!  print *,  'SD'
-  print *,  '=='
+!  print *,  '=='
-  do i=1,N_det_sd
+!  do i=1,N_det_sd
-    print *,  psi_sd_coefs(i,:)
+!    print *,  psi_sd_coefs(i,:)
-    call debug_det(psi_sd(1,1,i),N_int)
+!    call debug_det(psi_sd(1,1,i),N_int)
-  enddo
+!  enddo
-
+!
-  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
-  integer                        :: N_st, degree
-  N_st = N_states
-  allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
-
   print *,  'MRCC'
   print *,  '===='
-  call H_apply_mrcc(pt2, norm_pert, H_pert_diag,  N_st)
+  print *,  ci_energy(:)
+  print *,  h_matrix_all_dets(3,3), delta_ij(3,3,1)
+  print *,  h_matrix_all_dets(3,3), delta_ij(3,3,1)
+  print *,  ci_energy_dressed(:)
+!  print *,  'max', maxval(delta_ij_sd)
+!  print *,  'min', minval(delta_ij_sd)
+!
+!  do i=1,N_det
+!     print '(10(F10.6,X))',  delta_ij(i,1:N_det,1)
+!  enddo
 end

src/MRCC/mrcc_dress.irp.f

@@ -1,14 +1,17 @@
-subroutine mrcc_dress(i_generator,n_selected,det_buffer,Nint,iproc)
+subroutine mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buffer,Nint,iproc)
  use bitmasks
  implicit none
 
   integer, intent(in)            :: i_generator,n_selected, Nint, iproc
+  integer, intent(in) :: Ndet_sd
+  double precision, intent(inout) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
+
   integer(bit_kind), intent(in)  :: det_buffer(Nint,2,n_selected)
-  integer                        :: i,j,k
+  integer                        :: i,j,k,m
   integer                        :: new_size
   logical                        :: is_in_wavefunction
-  double precision               :: degree(N_det_cas)
+  integer                        :: degree(psi_det_size)
-  integer                        :: idx(0:N_det_cas)
+  integer                        :: idx(0:psi_det_size)
   logical                        :: good
 
   integer(bit_kind)              :: tq(Nint,2,n_selected)
@@ -17,7 +20,6 @@ subroutine mrcc_dress(i_generator,n_selected,det_buffer,Nint,iproc)
 
   N_tq = 0
   do i=1,N_selected
-
     c_ref = connected_to_ref(det_buffer(1,1,i),psi_generators,Nint, &
        i_generator,N_det_generators)
 
@@ -46,9 +48,181 @@ subroutine mrcc_dress(i_generator,n_selected,det_buffer,Nint,iproc)
     endif
   enddo
 
-  print *, N_tq
+  ! Compute <k|H|a><a|H|j> / (E0 - Haa)
+  double precision :: hka, haa
+  double precision :: haj
+  double precision :: f(N_states)
+
+
+!  call i_h_j(psi_det(1,1,1), psi_det(1,1,64),Nint,hka)
+!  call debug_det(psi_det(1,1,1), N_int)
+!  call debug_det(psi_det(1,1,64), N_int)
+  double precision :: phase
+  integer          :: exc(0:2,2,2)
+!  call get_excitation(psi_det(1,1,1),psi_det(1,1,64),exc,degree(1),phase,Nint)
+  integer :: h1, p1, h2, p2, s1, s2
+!  call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
+!  print *,  hka
+!  print *,  h1, p1, h2, p2
+!  print *,  s1, s2
+!  pause
+
+
+
   do i=1,N_tq
-    call debug_det(det_buffer(1,1,i),Nint)
+    call get_excitation_degree_vector(psi_sd,tq(1,1,i),degree,Nint,Ndet_sd,idx)
+    call i_h_j(tq(1,1,i),tq(1,1,i),Nint,haa)
+    do m=1,N_states
+      f(m) = 1.d0/(ci_electronic_energy(m)-haa)
+    enddo
+    do k=1,idx(0)
+      call i_h_j(tq(1,1,i),psi_sd(1,1,idx(k)),Nint,hka)
+      do j=k,idx(0)
+        call i_h_j(tq(1,1,i),psi_sd(1,1,idx(j)),Nint,haj)
+        do m=1,N_states
+          delta_ij_sd_(idx(k), idx(j),m) += haj*hka* f(m)
+          delta_ij_sd_(idx(j), idx(k),m) += haj*hka* f(m)
+        enddo
+  call get_excitation(tq(1,1,i),psi_sd(1,1,idx(j)),exc,degree(1),phase,Nint)
+  call decode_exc(exc,degree(1),h1,p1,h2,p2,s1,s2)
+  if ( (h1 == 1).and. &
+       (p1 == 6).and. &
+       (h2 == 1).and. &
+       (p2 == 6).and. &
+       (s1 == 1).and. &
+       (s2 == 2) ) then
+    call debug_det(tq(1,1,i), N_int)
+    call debug_det(psi_sd(1,1,idx(j)), N_int)
+    print *,  haj
+    pause
+  endif
+
+
+      enddo 
+    enddo
   enddo
 end
 
+BEGIN_PROVIDER [ double precision, delta_ij_sd, (N_det_sd, N_det_sd,N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! Dressing matrix in SD basis
+ END_DOC
+ delta_ij_sd = 0.d0
+ call H_apply_mrcc(delta_ij_sd,N_det_sd)
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! Dressing matrix in N_det basis
+ END_DOC
+ integer :: i,j,m
+ delta_ij = 0.d0
+ do m=1,N_states
+  do j=1,N_det_sd
+   do i=1,N_det_sd
+     delta_ij(idx_sd(i),idx_sd(j),m) = delta_ij_sd(i,j,m) 
+   enddo
+  enddo
+ enddo
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]
+ implicit none
+ BEGIN_DOC
+ ! Dressed H with Delta_ij
+ END_DOC
+ integer                        :: i, j
+ do j=1,N_det
+   do i=1,N_det
+     h_matrix_dressed(i,j) = h_matrix_all_dets(i,j) + delta_ij(i,j,1)
+     if (i==j) then
+       print *,  i, delta_ij(i,j,1), h_matrix_all_dets(i,j) 
+     endif
+   enddo
+ enddo
+
+END_PROVIDER
+
+
+ BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ]
+&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ]
+&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
+  implicit none
+  BEGIN_DOC
+  ! Eigenvectors/values of the CI matrix
+  END_DOC
+  integer                        :: i,j
+  
+  do j=1,N_states_diag
+    do i=1,N_det
+      CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
+    enddo
+  enddo
+  
+  if (diag_algorithm == "Davidson") then
+    
+    stop 'use Lapack'
+!    call davidson_diag(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed, &
+!        size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_Dets)
+    
+  else if (diag_algorithm == "Lapack") then
+    
+    double precision, allocatable  :: eigenvectors(:,:), eigenvalues(:)
+    allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
+    allocate (eigenvalues(N_det))
+    call lapack_diag(eigenvalues,eigenvectors,                       &
+        H_matrix_dressed,size(H_matrix_dressed,1),N_det)
+    CI_electronic_energy_dressed(:) = 0.d0
+    do i=1,N_det
+       CI_eigenvectors_dressed(i,1) = eigenvectors(i,1)
+    enddo
+    integer :: i_state
+    double precision :: s2
+    i_state = 0
+    do j=1,N_det
+      call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
+      if(dabs(s2-expected_s2).le.0.3d0)then
+       i_state += 1
+       do i=1,N_det
+         CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
+       enddo
+       CI_electronic_energy_dressed(i_state) = eigenvalues(j)
+       CI_eigenvectors_s2_dressed(i_state) = s2
+      endif
+      if (i_state.ge.N_states_diag) then
+        exit
+      endif
+    enddo
+!    if(i_state < min(N_states_diag,N_det))then
+!     print *, 'pb with the number of states'
+!     print *, 'i_state = ',i_state
+!     print *, 'N_states_diag ',N_states_diag
+!     print *,'stopping ...'
+!     stop
+!    endif
+    deallocate(eigenvectors,eigenvalues)
+  endif
+  
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
+  implicit none
+  BEGIN_DOC
+  ! N_states lowest eigenvalues of the dressed CI matrix
+  END_DOC
+  
+  integer                        :: j
+  character*(8)                  :: st
+  call write_time(output_Dets)
+  do j=1,N_states_diag
+    CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
+    write(st,'(I4)') j
+    call write_double(output_Dets,CI_energy(j),'Energy of state '//trim(st))
+    call write_double(output_Dets,CI_eigenvectors_s2(j),'S^2 of state '//trim(st))
+  enddo
+
+END_PROVIDER
+

src/MRCC/mrcc_utils.irp.f

@@ -1,31 +1,117 @@
  use bitmasks
- BEGIN_PROVIDER [ integer(bit_kind), psi_cas, (N_int,2,N_det_generators) ]
+
-&BEGIN_PROVIDER [ double precision, psi_cas_coefs,  (N_det_generators,n_states) ]
+BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
-&BEGIN_PROVIDER [ integer(bit_kind), psi_sd,  (N_int,2,N_det) ]
+ implicit none
+ BEGIN_DOC
+ ! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
+ END_DOC
+ logical                        :: exists
+ integer                        :: i
+ PROVIDE ezfio_filename
+  
+ call ezfio_has_bitmasks_cas(exists)
+ if (exists) then                
+   call ezfio_get_bitmasks_cas(cas_bitmask)
+ else
+   do i=1,N_cas_bitmask
+     cas_bitmask(:,:,i) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
+   enddo 
+ endif  
+            
+END_PROVIDER
+
+BEGIN_PROVIDER [ integer, N_det_cas ]
+  implicit none
+  BEGIN_DOC
+  ! Number of generator detetrminants
+  END_DOC
+  integer                        :: i,k,l
+  logical                        :: good
+  call write_time(output_dets)
+  N_det_cas = 0
+  do i=1,N_det
+    do l=1,n_cas_bitmask
+      good = .True.
+      do k=1,N_int
+        good = good .and. (                                          &
+            iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) ==         &
+            iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. (  &
+            iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) ==         &
+            iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
+      enddo
+      if (good) then
+        exit
+      endif
+    enddo
+    if (good) then
+      N_det_cas += 1
+    endif
+  enddo
+  N_det_cas = max(N_det_cas, 1)
+  call write_int(output_dets,N_det_cas, 'Number of determinants in the CAS')
+END_PROVIDER
+
+ BEGIN_PROVIDER [ integer(bit_kind), psi_cas, (N_int,2,N_det_cas) ]
+&BEGIN_PROVIDER [ double precision, psi_cas_coefs,  (N_det_cas,n_states) ]
+&BEGIN_PROVIDER [ integer, idx_cas, (N_det_cas) ]
+  implicit none
+  BEGIN_DOC
+  ! For Single reference wave functions, the generator is the
+  ! Hartree-Fock determinant
+  END_DOC
+  integer                        :: i, k, l, m
+  logical                        :: good
+  m=0
+  do i=1,N_det
+    do l=1,n_cas_bitmask
+      good = .True.
+      do k=1,N_int
+        good = good .and. (                                          &
+            iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) ==         &
+            iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. (  &
+            iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) ==         &
+            iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
+      enddo
+      if (good) then
+        exit
+      endif
+    enddo
+    if (good) then
+      m = m+1
+      do k=1,N_int
+        psi_cas(k,1,m) = psi_det(k,1,i)
+        psi_cas(k,2,m) = psi_det(k,2,i)
+      enddo
+      idx_cas(m) = i
+      do k=1,N_states
+        psi_cas_coefs(m,k) = psi_coef(i,k)
+      enddo
+    endif
+  enddo
+
+END_PROVIDER
+
+
+
+
+ BEGIN_PROVIDER [ integer(bit_kind), psi_sd,  (N_int,2,N_det) ]
 &BEGIN_PROVIDER [ double precision, psi_sd_coefs, (N_det,n_states) ]
-&BEGIN_PROVIDER [ integer, idx_cas, (N_det_generators) ]
 &BEGIN_PROVIDER [ integer, idx_sd,  (N_det) ]
 &BEGIN_PROVIDER [ integer, N_det_sd]
-&BEGIN_PROVIDER [ integer, N_det_cas]
  implicit none
  BEGIN_DOC
  ! SD
  END_DOC
- integer                        :: i_cas,i_sd,j,k
+ integer                        :: i_sd,j,k
  integer                        :: degree
  logical                        :: in_cas
- i_cas=0
  i_sd =0
  do k=1,N_det
    in_cas = .False.
-   do j=1,n_det_generators
+   do j=1,N_det_cas
-     call get_excitation_degree(psi_generators(1,1,j), psi_det(1,1,k), degree, N_int)
+     call get_excitation_degree(psi_cas(1,1,j), psi_det(1,1,k), degree, N_int)
      if (degree == 0) then
-       i_cas  += 1
-       psi_cas(1:N_int,1:2,i_cas) = psi_det(1:N_int,1:2,k)
-       psi_cas_coefs(i_cas,1:N_states) = psi_coef(k,1:N_states)
        in_cas = .True.
-       idx_cas(i_cas) = k
        exit
      endif
    enddo
@@ -38,7 +124,6 @@
    endif
  enddo
  N_det_sd = i_sd
- N_det_cas = i_cas
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, lambda_mrcc, (psi_det_size,n_states) ]
@@ -63,15 +148,3 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc, (psi_det_size,n_states) ]
  enddo
 END_PROVIDER
 
-subroutine update_generators
-  implicit none
-  integer :: i,j,k
-  n_det_generators = N_det_sd
-  do k=1,N_det_sd
-    do j=1,2
-      do i=1,N_int
-        psi_generators(i,j,k) = psi_sd(i,j,k)
-      enddo
-    enddo
-  enddo
-end

src/NEEDED_MODULES

@@ -1 +1 @@
-AOs BiInts Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD_selected DDCI_selected
+AOs BiInts Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD_selected DDCI_selected MRCC