quantum_package/plugins/FOBOCI/create_1h_or_1p.irp.f

subroutine create_restart_and_1h(i_hole)
 implicit none 
 use bitmasks
 integer, intent(in) :: i_hole
 integer(bit_kind) :: key_tmp(N_int,2)
 integer :: i,j,i_part_act,ispin,k,l,i_ok
 integer :: n_new_det
 integer(bit_kind), allocatable :: new_det(:,:,:)
 integer(bit_kind), allocatable :: old_psi_det(:,:,:)
 allocate (old_psi_det(N_int,2,n_det))
 do i = 1, N_det
  do j = 1, N_int
   old_psi_det(j,1,i) = psi_det(j,1,i)
   old_psi_det(j,2,i) = psi_det(j,2,i)
  enddo
 enddo
 n_new_det = 0
  do j = 1, n_act_orb
   i_part_act = list_act(j)  ! index of the particle in the active space
   do i = 1, N_det
    do ispin = 1,2
     do k = 1, N_int
      key_tmp(k,1) = psi_det(k,1,i)
      key_tmp(k,2) = psi_det(k,2,i)
     enddo
     call do_mono_excitation(key_tmp,i_hole,i_part_act,ispin,i_ok)
     if(i_ok .ne. 1)cycle
     n_new_det +=1
    enddo
   enddo
  enddo

 integer :: N_det_old
 N_det_old = N_det
 N_det += n_new_det
 allocate (new_det(N_int,2,n_new_det))
 if (psi_det_size < N_det) then
   psi_det_size = N_det
   TOUCH psi_det_size
 endif
 do i = 1, N_det_old 
  do k = 1, N_int
   psi_det(k,1,i) = old_psi_det(k,1,i)
   psi_det(k,2,i) = old_psi_det(k,2,i)
  enddo
 enddo

 n_new_det = 0
  do j = 1, n_act_orb
   i_part_act = list_act(j)  ! index of the particle in the active space
   do i = 1, N_det_old
    do ispin = 1,2
     do k = 1, N_int
      key_tmp(k,1) = psi_det(k,1,i)
      key_tmp(k,2) = psi_det(k,2,i)
     enddo
     call do_mono_excitation(key_tmp,i_hole,i_part_act,ispin,i_ok)
     if(i_ok .ne. 1)cycle
     n_new_det +=1
     do k = 1, N_int
      psi_det(k,1,n_det_old+n_new_det) = key_tmp(k,1) 
      psi_det(k,2,n_det_old+n_new_det) = key_tmp(k,2) 
     enddo
     psi_coef(n_det_old+n_new_det,:) = 0.d0
    enddo
   enddo
  enddo

  SOFT_TOUCH N_det psi_det psi_coef
  logical :: found_duplicates
  if(n_act_orb.gt.1)then
  call remove_duplicates_in_psi_det(found_duplicates)
  endif
end

subroutine create_restart_and_1p(i_particle)
 implicit none 
 integer, intent(in) :: i_particle
 use bitmasks
 integer(bit_kind) :: key_tmp(N_int,2)
 integer :: i,j,i_hole_act,ispin,k,l,i_ok
 integer :: n_new_det
 integer(bit_kind), allocatable :: new_det(:,:,:)
 integer(bit_kind), allocatable :: old_psi_det(:,:,:)
 allocate (old_psi_det(N_int,2,n_det))
 do i = 1, N_det
  do j = 1, N_int
   old_psi_det(j,1,i) = psi_det(j,1,i)
   old_psi_det(j,2,i) = psi_det(j,2,i)
  enddo
 enddo
 n_new_det = 0
  do j = 1, n_act_orb
   i_hole_act = list_act(j)  ! index of the particle in the active space
   do i = 1, N_det
    do ispin = 1,2
     do k = 1, N_int
      key_tmp(k,1) = psi_det(k,1,i)
      key_tmp(k,2) = psi_det(k,2,i)
     enddo
     call do_mono_excitation(key_tmp,i_hole_act,i_particle,ispin,i_ok)
     if(i_ok .ne. 1)cycle
     n_new_det +=1
    enddo
   enddo
  enddo

 integer :: N_det_old
 N_det_old = N_det
 N_det += n_new_det
 allocate (new_det(N_int,2,n_new_det))
 if (psi_det_size < N_det) then
   psi_det_size = N_det
   TOUCH psi_det_size
 endif
 do i = 1, N_det_old 
  do k = 1, N_int
   psi_det(k,1,i) = old_psi_det(k,1,i)
   psi_det(k,2,i) = old_psi_det(k,2,i)
  enddo
 enddo

 n_new_det = 0
  do j = 1, n_act_orb
   i_hole_act = list_act(j)  ! index of the particle in the active space
   do i = 1, N_det_old
    do ispin = 1,2
     do k = 1, N_int
      key_tmp(k,1) = psi_det(k,1,i)
      key_tmp(k,2) = psi_det(k,2,i)
     enddo
     call do_mono_excitation(key_tmp,i_hole_act,i_particle,ispin,i_ok)
     if(i_ok .ne. 1)cycle
     n_new_det +=1
     do k = 1, N_int
      psi_det(k,1,n_det_old+n_new_det) = key_tmp(k,1) 
      psi_det(k,2,n_det_old+n_new_det) = key_tmp(k,2) 
     enddo
     psi_coef(n_det_old+n_new_det,:) = 0.d0
    enddo
   enddo
  enddo

  SOFT_TOUCH N_det psi_det psi_coef
  logical :: found_duplicates
  call remove_duplicates_in_psi_det(found_duplicates)
end

subroutine create_restart_1h_1p(i_hole,i_part)
 implicit none 
 use bitmasks
 integer, intent(in) :: i_hole
 integer, intent(in) :: i_part

 integer :: i,j,i_part_act,ispin,k,l,i_ok
 integer(bit_kind) :: key_tmp(N_int,2)
 integer :: n_new_det
 integer(bit_kind), allocatable :: new_det(:,:,:)
 integer(bit_kind), allocatable :: old_psi_det(:,:,:)

 allocate (old_psi_det(N_int,2,n_det))
 do i = 1, N_det
  do j = 1, N_int
   old_psi_det(j,1,i) = psi_det(j,1,i)
   old_psi_det(j,2,i) = psi_det(j,2,i)
  enddo
 enddo
 n_new_det = 0
 i_part_act = i_part  ! index of the particle in the active space
 do i = 1, N_det
  do ispin = 1,2
   do k = 1, N_int
    key_tmp(k,1) = psi_det(k,1,i)
    key_tmp(k,2) = psi_det(k,2,i)
   enddo
   call do_mono_excitation(key_tmp,i_hole,i_part_act,ispin,i_ok)
   if(i_ok .ne. 1)cycle
   n_new_det +=1
  enddo
 enddo

 integer :: N_det_old
 N_det_old = N_det
 N_det += n_new_det
 allocate (new_det(N_int,2,n_new_det))
 if (psi_det_size < N_det) then
   psi_det_size = N_det
   TOUCH psi_det_size
 endif
 do i = 1, N_det_old 
  do k = 1, N_int
   psi_det(k,1,i) = old_psi_det(k,1,i)
   psi_det(k,2,i) = old_psi_det(k,2,i)
  enddo
 enddo

 n_new_det = 0
 i_part_act = i_part  ! index of the particle in the active space
 do i = 1, N_det_old
  do ispin = 1,2
   do k = 1, N_int
    key_tmp(k,1) = psi_det(k,1,i)
    key_tmp(k,2) = psi_det(k,2,i)
   enddo
   call do_mono_excitation(key_tmp,i_hole,i_part_act,ispin,i_ok)
   if(i_ok .ne. 1)cycle
   n_new_det +=1
   do k = 1, N_int
    psi_det(k,1,n_det_old+n_new_det) = key_tmp(k,1) 
    psi_det(k,2,n_det_old+n_new_det) = key_tmp(k,2) 
   enddo
   psi_coef(n_det_old+n_new_det,:) = 0.d0
  enddo
 enddo

  SOFT_TOUCH N_det psi_det psi_coef
  logical :: found_duplicates
  if(n_act_orb.gt.1)then
  call remove_duplicates_in_psi_det(found_duplicates)
  endif

end