Accelerated MRCC

plugins/MRCC_CASSD/.gitignore

@@ -28,4 +28,5 @@ Utils
 ezfio_interface.irp.f
 irpf90.make
 irpf90_entities
+mrcc_cassd
 tags

plugins/MRCC_Utils_new/README.rst

@@ -23,7 +23,7 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. by the `update_README.py` script.
 
-`apply_excitation_operator <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_dress.irp.f#L78>`_
+`apply_excitation_operator <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_dress.irp.f#L138>`_
   Undocumented
 
 
@@ -108,27 +108,27 @@ Documentation
   .br
   excitation_operators(:,i) represents the holes and particles that
   link the ith connected determinant to det_ref
-  if ::
+  if                           ::
   excitation_operators(5,i) =  2 :: double excitation alpha
   excitation_operators(5,i) = -2 :: double excitation beta
-  !! excitation_operators(1,i) :: hole 1
+  !! excitation_operators(1,i)  :: hole 1
-  !! excitation_operators(2,i) :: particle 1
+  !! excitation_operators(2,i)  :: particle 1
-  !! excitation_operators(3,i) :: hole 2
+  !! excitation_operators(3,i)  :: hole 2
-  !! excitation_operators(4,i) :: particle 2
+  !! excitation_operators(4,i)  :: particle 2
-  else if ::
+  else if                      ::
   excitation_operators(5,i) =  1 :: single excitation alpha
-  !! excitation_operators(1,i) :: hole 1
+  !! excitation_operators(1,i)  :: hole 1
-  !! excitation_operators(2,i) :: particle 1
+  !! excitation_operators(2,i)  :: particle 1
-  else if ::
+  else if                      ::
   excitation_operators(5,i) = -1 :: single excitation beta
-  !! excitation_operators(3,i) :: hole 1
+  !! excitation_operators(3,i)  :: hole 1
-  !! excitation_operators(4,i) :: particle 1
+  !! excitation_operators(4,i)  :: particle 1
-  else if ::
+  else if                      ::
   !! excitation_operators(5,i) =  0 :: double excitation alpha/beta
-  !! excitation_operators(1,i) :: hole 1 alpha
+  !! excitation_operators(1,i)  :: hole 1 alpha
-  !! excitation_operators(2,i) :: particle 1 alpha
+  !! excitation_operators(2,i)  :: particle 1 alpha
-  !! excitation_operators(3,i) :: hole 2 beta
+  !! excitation_operators(3,i)  :: hole 2 beta
-  !! excitation_operators(4,i) :: particle 2 beta
+  !! excitation_operators(4,i)  :: particle 2 beta
 
 
 `h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L58>`_

plugins/MRCC_Utils_new/mrcc_dress.irp.f

@@ -3,7 +3,7 @@ subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
  implicit none
  integer, intent(in)            :: ndetref,nstates,ndetnonref
  double precision, intent(inout) :: delta_ii_(ndetref,nstates),delta_ij_(ndetref,ndetnonref,nstates)
- integer                        :: i,j,k,l
+ integer                        :: i,j,k,l,m
  integer                        :: i_state
  integer                        :: N_connect_ref
  integer*2,allocatable          :: excitation_operators(:,:)
@@ -12,13 +12,14 @@ subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
  integer(bit_kind), allocatable :: key_test(:,:)
  integer, allocatable           :: index_connected(:)
  integer                        :: i_hole,i_particle,ispin,i_ok,connected_to_ref,index_wf
- integer, allocatable           :: idx_vector(:), degree_vector(:)
+ integer, allocatable           :: idx_vector(:)
  double precision               :: phase_ij
  double precision               :: dij,phase_la
  double precision               :: hij,phase
  integer                        :: exc(0:2,2,2),degree
  logical                        :: is_in_wavefunction
  double precision, allocatable  :: delta_ij_tmp(:,:,:), delta_ii_tmp(:,:)
+ logical, external              :: is_in_psi_ref
 
  i_state = 1
  allocate(excitation_operators(5,N_det_non_ref))
@@ -29,15 +30,14 @@ subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
      !$OMP  SHARED(N_det_ref, N_det_non_ref, psi_ref, i_state,       &
      !$OMP    N_connect_ref,index_connected,psi_non_ref,             &
      !$OMP    excitation_operators,amplitudes_phase_less,            &
-     !$OMP    psi_non_ref_coef,N_int,lambda_mrcc,N_det,              &
+     !$OMP    psi_non_ref_coef,N_int,lambda_mrcc,                    &
      !$OMP    delta_ii_,delta_ij_,psi_ref_coef,nstates,              &
-     !$OMP    mo_integrals_threshold)                                &
+     !$OMP    mo_integrals_threshold,idx_non_ref_rev)                &
      !$OMP  PRIVATE(i,j,k,l,hil,phase_il,exc,degree,t_il,            &
-     !$OMP    key_test,i_ok,phase_la,hij,phase_ij,                   &
+     !$OMP    key_test,i_ok,phase_la,hij,phase_ij,m,                 &
-     !$OMP    dij,degree_vector,idx_vector,delta_ij_tmp,             &
+     !$OMP    dij,idx_vector,delta_ij_tmp,             &
      !$OMP    delta_ii_tmp,phase)
  allocate(idx_vector(0:N_det_non_ref))
- allocate(degree_vector(N_det_non_ref))
  allocate(key_test(N_int,2))
  allocate(delta_ij_tmp(size(delta_ij_,1),size(delta_ij_,2),nstates))
  allocate(delta_ii_tmp(size(delta_ij_,1),nstates))
@@ -52,8 +52,9 @@ subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
    !$OMP END SINGLE
    !$OMP BARRIER
 
-   !$OMP DO SCHEDULE(guided)
+   !$OMP DO SCHEDULE(dynamic)
    do l = 1, N_det_non_ref
+!     print *,  l, '/', N_det_non_ref
      double precision               :: t_il,phase_il,hil
      call i_H_j_phase_out(psi_ref(1,1,i),psi_non_ref(1,1,l),N_int,hil,phase_il,exc,degree)
      t_il = hil * lambda_mrcc(i_state,l)
@@ -75,7 +76,7 @@ subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
        if(i_ok.ne.1)cycle
 
        ! we check if such determinant is already in the wave function
-       if(is_in_wavefunction(key_test,N_int,N_det))cycle
+       if(is_in_wavefunction(key_test,N_int))cycle
        
        ! we get the phase for psi_non_ref(l) -> T_I->j |psi_non_ref(l)>
        call get_excitation(psi_non_ref(1,1,l),key_test,exc,degree,phase_la,N_int)
@@ -90,12 +91,14 @@ subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
        endif
        
        ! we compute the interaction of such determinant with all the non_ref dets
-       call get_excitation_degree_vector(psi_non_ref,key_test,degree_vector,N_int,N_det_non_ref,idx_vector)
+       call filter_connected(psi_non_ref,key_test,N_int,N_det_non_ref,idx_vector)
        
        do k = 1, idx_vector(0)
-         call i_H_j_phase_out(key_test,psi_non_ref(1,1,idx_vector(k)),N_int,hij,phase,exc,degree)
+         m = idx_vector(k) 
-         delta_ij_tmp(i,idx_vector(k),i_state) += hij * dij
+         call i_H_j_phase_out(key_test,psi_non_ref(1,1,m),N_int,hij,phase,exc,degree)
+         delta_ij_tmp(i,m,i_state) += hij * dij
        enddo
+
        
      enddo
      
@@ -117,7 +120,6 @@ subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
  deallocate(delta_ii_tmp,delta_ij_tmp)
  deallocate(idx_vector)
  deallocate(key_test)
- deallocate(degree_vector)
  !$OMP END PARALLEL
  
  deallocate(excitation_operators)

plugins/Perturbation/perturbation.template.f

@@ -31,7 +31,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
       cycle
     endif
     
-    if (is_in_wavefunction(buffer(1,1,i),Nint,N_det)) then
+    if (is_in_wavefunction(buffer(1,1,i),Nint)) then
       cycle
     endif
     
@@ -82,7 +82,7 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
       cycle
     endif
     
-    if (is_in_wavefunction(buffer(1,1,i),Nint,N_det)) then
+    if (is_in_wavefunction(buffer(1,1,i),Nint)) then
       cycle
     endif
     

plugins/Psiref_Utils/README.rst

@@ -13,6 +13,10 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. by the `update_README.py` script.
 
+`get_index_in_psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L136>`_
+  Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
+
+
 `h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L70>`_
   Undocumented
 
@@ -30,6 +34,10 @@ Documentation
   idx_non_ref gives the indice of the determinant in psi_det.
 
 
+`is_in_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L122>`_
+  True if the determinant ``det`` is in the wave function
+
+
 `n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L21>`_
   Set of determinants which are not part of the reference, defined from the application
   of the reference bitmask on the determinants.

plugins/Psiref_Utils/psi_ref_utils.irp.f

@@ -18,17 +18,20 @@ END_PROVIDER
  BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref,  (N_int,2,psi_det_size) ]
 &BEGIN_PROVIDER [ double precision, psi_non_ref_coef, (psi_det_size,n_states) ]
 &BEGIN_PROVIDER [ integer, idx_non_ref,  (psi_det_size) ]
+&BEGIN_PROVIDER [ integer, idx_non_ref_rev,  (psi_det_size) ]
 &BEGIN_PROVIDER [ integer, N_det_non_ref ]
  implicit none
  BEGIN_DOC
   ! Set of determinants which are not part of the reference, defined from the application
   ! of the reference bitmask on the determinants. 
   ! idx_non_ref gives the indice of the determinant in psi_det.
+  ! idx_non_ref_rev gives the reverse.
  END_DOC
  integer                        :: i_non_ref,j,k
  integer                        :: degree
  logical                        :: in_ref
  i_non_ref =0
+ idx_non_ref_rev = 0
  do k=1,N_det
    in_ref = .False.
    do j=1,N_det_ref
@@ -49,6 +52,7 @@ END_PROVIDER
        psi_non_ref_coef(i_non_ref,j) = psi_coef(k,j)
      enddo
      idx_non_ref(i_non_ref) = k
+     idx_non_ref_rev(k) = i_non_ref
    endif
  enddo
  N_det_non_ref = i_non_ref
@@ -119,5 +123,102 @@ END_PROVIDER
 END_PROVIDER 
 
 
+logical function is_in_psi_ref(key,Nint)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+! True if the determinant ``det`` is in the wave function
+  END_DOC
+  integer, intent(in)            :: Nint
+  integer(bit_kind), intent(in)  :: key(Nint,2)
+  integer, external              :: get_index_in_psi_ref_sorted_bit
 
+  !DIR$ FORCEINLINE
+  is_in_psi_ref = get_index_in_psi_ref_sorted_bit(key,Nint) > 0
+end
+
+integer function get_index_in_psi_ref_sorted_bit(key,Nint)
+  use bitmasks
+  BEGIN_DOC
+! Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
+  END_DOC
+  implicit none
+
+  integer, intent(in)            :: Nint
+  integer(bit_kind), intent(in)  :: key(Nint,2)
+
+  integer                        :: i, ibegin, iend, istep, l
+  integer*8                      :: det_ref, det_search
+  integer*8, external            :: det_search_key
+  logical                        :: in_wavefunction
+
+  in_wavefunction = .False.
+  get_index_in_psi_ref_sorted_bit = 0
+  ibegin = 1
+  iend   = N_det+1
+
+  !DIR$ FORCEINLINE
+  det_ref = det_search_key(key,Nint)
+  !DIR$ FORCEINLINE
+  det_search = det_search_key(psi_ref_sorted_bit(1,1,1),Nint)
+
+  istep = ishft(iend-ibegin,-1)
+  i=ibegin+istep
+  do while (istep > 0)
+    !DIR$ FORCEINLINE
+    det_search = det_search_key(psi_ref_sorted_bit(1,1,i),Nint)
+    if ( det_search > det_ref ) then
+      iend = i
+    else if ( det_search == det_ref ) then
+      exit
+    else
+      ibegin = i
+    endif
+    istep = ishft(iend-ibegin,-1)
+    i = ibegin + istep
+  end do
+
+  !DIR$ FORCEINLINE
+  do while (det_search_key(psi_ref_sorted_bit(1,1,i),Nint) == det_ref)
+    i = i-1
+    if (i == 0) then
+      exit
+    endif
+  enddo
+  i += 1
+
+  if (i > N_det) then
+    return
+  endif
+
+  !DIR$ FORCEINLINE
+  do while (det_search_key(psi_ref_sorted_bit(1,1,i),Nint) == det_ref)
+    if ( (key(1,1) /= psi_ref_sorted_bit(1,1,i)).or.                               &
+          (key(1,2) /= psi_ref_sorted_bit(1,2,i)) ) then
+      continue
+    else
+      in_wavefunction = .True.
+      !DIR$ IVDEP
+      !DIR$ LOOP COUNT MIN(3)
+      do l=2,Nint
+        if ( (key(l,1) /= psi_ref_sorted_bit(l,1,i)).or.                           &
+              (key(l,2) /= psi_ref_sorted_bit(l,2,i)) ) then
+          in_wavefunction = .False.
+        endif
+      enddo
+      if (in_wavefunction) then
+        get_index_in_psi_ref_sorted_bit = i
+!        exit
+        return
+      endif
+    endif
+    i += 1
+    if (i > N_det) then
+!      exit
+      return
+    endif
+
+  enddo
+
+end
 

src/Determinants/README.rst

@@ -43,7 +43,7 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. by the `update_README.py` script.
 
-`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1097>`_
+`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1108>`_
   Needed for diag_H_mat_elem
 
 
@@ -55,7 +55,7 @@ Documentation
   Max and min values of the coefficients
 
 
-`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1142>`_
+`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1153>`_
   Needed for diag_H_mat_elem
 
 
@@ -141,7 +141,7 @@ Documentation
   After calling this subroutine, N_det, psi_det and psi_coef need to be touched
 
 
-`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L416>`_
+`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L415>`_
   Matrix of wf coefficients. Outer product of alpha and beta determinants
 
 
@@ -217,7 +217,7 @@ Documentation
   det_coef
 
 
-`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1272>`_
+`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1283>`_
   Build connection proxy between determinants
 
 
@@ -245,7 +245,7 @@ Documentation
   Diagonalization algorithm (Davidson or Lapack)
 
 
-`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1035>`_
+`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1046>`_
   Computes <i|H|i>
 
 
@@ -347,7 +347,7 @@ Documentation
   Determinants are taken from the psi_det_sorted_ab array
 
 
-`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L471>`_
+`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L469>`_
   Create a wave function from all possible alpha x beta determinants
 
 
@@ -383,7 +383,7 @@ Documentation
   Returns the excitation operator between two singly excited determinants and the phase
 
 
-`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1190>`_
+`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1201>`_
   Returns a list of occupation numbers from a bitstring
 
 
@@ -417,7 +417,7 @@ Documentation
   Undocumented
 
 
-`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1206>`_
+`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1217>`_
   Computes v_0 = H|u_0>
   .br
   n : number of determinants
@@ -516,7 +516,7 @@ Documentation
   Energy of the reference bitmask used in Slater rules
 
 
-`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1264>`_
+`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1275>`_
   Number of integers to represent the connections between determinants
 
 
@@ -774,19 +774,19 @@ Documentation
   psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
 
 
-`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L511>`_
+`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L509>`_
   SVD wave function
 
 
-`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L512>`_
+`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L510>`_
   SVD wave function
 
 
-`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L513>`_
+`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L511>`_
   SVD wave function
 
 
-`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L400>`_
+`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L399>`_
   Matrix of wf coefficients. Outer product of alpha and beta determinants
 
 

src/Determinants/connected_to_ref.irp.f

@@ -33,13 +33,13 @@ end
 
 
 
-logical function is_in_wavefunction(key,Nint,Ndet)
+logical function is_in_wavefunction(key,Nint)
   use bitmasks
   implicit none
   BEGIN_DOC
 ! True if the determinant ``det`` is in the wave function
   END_DOC
-  integer, intent(in)            :: Nint, Ndet
+  integer, intent(in)            :: Nint
   integer(bit_kind), intent(in)  :: key(Nint,2)
   integer, external              :: get_index_in_psi_det_sorted_bit
 
@@ -60,9 +60,9 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
   integer                        :: i, ibegin, iend, istep, l
   integer*8                      :: det_ref, det_search
   integer*8, external            :: det_search_key
-  logical                        :: is_in_wavefunction
+  logical                        :: in_wavefunction
   
-  is_in_wavefunction = .False.
+  in_wavefunction = .False.
   get_index_in_psi_det_sorted_bit = 0
   ibegin = 1
   iend   = N_det+1
@@ -107,16 +107,16 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
           (key(1,2) /= psi_det_sorted_bit(1,2,i)) ) then
       continue
     else
-      is_in_wavefunction = .True.
+      in_wavefunction = .True.
       !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.
+          in_wavefunction = .False.
         endif
       enddo
-      if (is_in_wavefunction) then
+      if (in_wavefunction) then
         get_index_in_psi_det_sorted_bit = i
 !        exit
         return
@@ -131,7 +131,7 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
   enddo
 
 ! DEBUG is_in_wf
-! if (is_in_wavefunction) then
+! if (in_wavefunction) then
 !   degree = 1
 !   do i=1,N_det
 !     integer                        :: degree

src/Determinants/occ_pattern.irp.f

@@ -292,7 +292,7 @@ subroutine make_s2_eigenfunction
     endif
     call occ_pattern_to_dets(psi_occ_pattern(1,1,i),d,s,elec_alpha_num,N_int)
     do j=1,s
-      if (.not. is_in_wavefunction( d(1,1,j), N_int, N_det)) then
+      if (.not. is_in_wavefunction(d(1,1,j), N_int) ) then
         N_det_new += 1
         do k=1,N_int
           det_buffer(k,1,N_det_new) = d(k,1,j)

src/Determinants/spindeterminants.irp.f

@@ -151,9 +151,9 @@ integer function get_index_in_psi_det_alpha_unique(key,Nint)
   integer                        :: i, ibegin, iend, istep, l
   integer*8                      :: det_ref, det_search
   integer*8, external            :: spin_det_search_key
-  logical                        :: is_in_wavefunction
+  logical                        :: in_wavefunction
 
-  is_in_wavefunction = .False.
+  in_wavefunction = .False.
   get_index_in_psi_det_alpha_unique = 0
   ibegin = 1
   iend   = N_det_alpha_unique + 1
@@ -198,15 +198,15 @@ integer function get_index_in_psi_det_alpha_unique(key,Nint)
     if (key(1) /= psi_det_alpha_unique(1,i)) then
       continue
     else
-      is_in_wavefunction = .True.
+      in_wavefunction = .True.
       !DIR$ IVDEP
       !DIR$ LOOP COUNT MIN(3)
       do l=2,Nint
         if (key(l) /= psi_det_alpha_unique(l,i)) then
-          is_in_wavefunction = .False.
+          in_wavefunction = .False.
         endif
       enddo
-      if (is_in_wavefunction) then
+      if (in_wavefunction) then
         get_index_in_psi_det_alpha_unique = i
         return
       endif
@@ -233,9 +233,9 @@ integer function get_index_in_psi_det_beta_unique(key,Nint)
   integer                        :: i, ibegin, iend, istep, l
   integer*8                      :: det_ref, det_search
   integer*8, external            :: spin_det_search_key
-  logical                        :: is_in_wavefunction
+  logical                        :: in_wavefunction
 
-  is_in_wavefunction = .False.
+  in_wavefunction = .False.
   get_index_in_psi_det_beta_unique = 0
   ibegin = 1
   iend   = N_det_beta_unique + 1
@@ -279,15 +279,15 @@ integer function get_index_in_psi_det_beta_unique(key,Nint)
     if (key(1) /= psi_det_beta_unique(1,i)) then
       continue
     else
-      is_in_wavefunction = .True.
+      in_wavefunction = .True.
       !DIR$ IVDEP
       !DIR$ LOOP COUNT MIN(3)
       do l=2,Nint
         if (key(l) /= psi_det_beta_unique(l,i)) then
-          is_in_wavefunction = .False.
+          in_wavefunction = .False.
         endif
       enddo
-      if (is_in_wavefunction) then
+      if (in_wavefunction) then
         get_index_in_psi_det_beta_unique = i
         return
       endif
@@ -369,7 +369,6 @@ BEGIN_PROVIDER  [ double precision, psi_svd_matrix_values, (N_det,N_states) ]
   integer(bit_kind)               :: tmp_det(N_int,2)
   integer                        :: idx
   integer, external              :: get_index_in_psi_det_sorted_bit
-  logical, external              :: is_in_wavefunction
 
 
   PROVIDE psi_coef_sorted_bit
@@ -423,7 +422,6 @@ subroutine create_wf_of_psi_svd_matrix
   integer(bit_kind)              :: tmp_det(N_int,2)
   integer                        :: idx
   integer, external              :: get_index_in_psi_det_sorted_bit
-  logical, external              :: is_in_wavefunction
   double precision               :: norm(N_states)
 
   call generate_all_alpha_beta_det_products
@@ -494,7 +492,7 @@ subroutine generate_all_alpha_beta_det_products
         tmp_det(k,1,l) = psi_det_alpha_unique(k,i)
         tmp_det(k,2,l) = psi_det_beta_unique (k,j)
       enddo
-      if (.not.is_in_wavefunction(tmp_det(1,1,l),N_int,N_det)) then
+      if (.not.is_in_wavefunction(tmp_det(1,1,l),N_int)) then
         l = l+1
       endif
     enddo

src/Ezfio_files/README.rst

@@ -106,8 +106,8 @@ Documentation
   Output file for MRCC_CASSD
 
 
-`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
+`output_mrcc_utils_new <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
-  Output file for MRCC_Utils
+  Output file for MRCC_Utils_new
 
 
 `output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_