use bitmasks

BEGIN_PROVIDER [ integer, N_int ]
  implicit none
  include 'utils/constants.include.F'
  BEGIN_DOC
  ! Number of 64-bit integers needed to represent determinants as binary strings
  END_DOC
  N_int = (mo_num-1)/bit_kind_size + 1
  call write_int(6,N_int, 'N_int')
  if (N_int > N_int_max) then
    stop 'N_int > N_int_max'
  endif

END_PROVIDER


BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ]
  implicit none
  BEGIN_DOC
  ! Bitmask to include all possible MOs
  END_DOC

  integer                        :: i,j,k
  k=0
  do j=1,N_int
    full_ijkl_bitmask(j) = 0_bit_kind
    do i=0,bit_kind_size-1
      k=k+1
      if (mo_class(k) /= 'Deleted') then
        full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i)
      endif
      if (k == mo_num) exit
    enddo
  enddo
END_PROVIDER

BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask_4, (N_int,4) ]
  implicit none
  integer :: i
  do i=1,N_int
      full_ijkl_bitmask_4(i,1) = full_ijkl_bitmask(i)
      full_ijkl_bitmask_4(i,2) = full_ijkl_bitmask(i)
      full_ijkl_bitmask_4(i,3) = full_ijkl_bitmask(i)
      full_ijkl_bitmask_4(i,4) = full_ijkl_bitmask(i)
  enddo
END_PROVIDER

BEGIN_PROVIDER [ integer(bit_kind), core_inact_act_bitmask_4, (N_int,4) ]
  implicit none
  integer :: i
  do i=1,N_int
      core_inact_act_bitmask_4(i,1) = reunion_of_core_inact_act_bitmask(i,1)
      core_inact_act_bitmask_4(i,2) = reunion_of_core_inact_act_bitmask(i,1)
      core_inact_act_bitmask_4(i,3) = reunion_of_core_inact_act_bitmask(i,1)
      core_inact_act_bitmask_4(i,4) = reunion_of_core_inact_act_bitmask(i,1)
  enddo
END_PROVIDER

BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask_4, (N_int,4) ]
  implicit none
  integer :: i
  do i=1,N_int
      virt_bitmask_4(i,1) = virt_bitmask(i,1)
      virt_bitmask_4(i,2) = virt_bitmask(i,1)
      virt_bitmask_4(i,3) = virt_bitmask(i,1)
      virt_bitmask_4(i,4) = virt_bitmask(i,1)
  enddo
END_PROVIDER




BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)]
  implicit none
  BEGIN_DOC
  ! Hartree Fock bit mask
  END_DOC
  integer                        :: i,j,n
  integer                        :: occ(elec_alpha_num)

  HF_bitmask = 0_bit_kind
  do i=1,elec_alpha_num
   occ(i) = i
  enddo
  call list_to_bitstring( HF_bitmask(1,1), occ, elec_alpha_num, N_int)
  ! elec_alpha_num <= elec_beta_num, so occ is already OK.
  call list_to_bitstring( HF_bitmask(1,2), occ, elec_beta_num, N_int)

END_PROVIDER

BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)]
 implicit none
 BEGIN_DOC
! Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
 END_DOC
 ref_bitmask = HF_bitmask
END_PROVIDER

BEGIN_PROVIDER [ integer, N_generators_bitmask ]
 implicit none
 BEGIN_DOC
 ! Number of bitmasks for generators
 END_DOC
 logical                        :: exists
 PROVIDE ezfio_filename N_int

 if (mpi_master) then
  call ezfio_has_bitmasks_N_mask_gen(exists)
  if (exists) then
    call ezfio_get_bitmasks_N_mask_gen(N_generators_bitmask)
    integer                        :: N_int_check
    integer                        :: bit_kind_check
    call ezfio_get_bitmasks_bit_kind(bit_kind_check)
    if (bit_kind_check /= bit_kind) then
      print *,  bit_kind_check, bit_kind
      print *,  'Error: bit_kind is not correct in EZFIO file'
    endif
    call ezfio_get_bitmasks_N_int(N_int_check)
    if (N_int_check /= N_int) then
      print *,  N_int_check, N_int
      print *,  'Error: N_int is not correct in EZFIO file'
    endif
  else
    N_generators_bitmask = 1
  endif
  ASSERT (N_generators_bitmask > 0)
  call write_int(6,N_generators_bitmask,'N_generators_bitmask')
 endif
  IRP_IF MPI_DEBUG
    print *,  irp_here, mpi_rank
    call MPI_BARRIER(MPI_COMM_WORLD, ierr)
  IRP_ENDIF
  IRP_IF MPI
    include 'mpif.h'
    integer :: ierr
    call MPI_BCAST( N_generators_bitmask, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
    if (ierr /= MPI_SUCCESS) then
      stop 'Unable to read N_generators_bitmask with MPI'
    endif
  IRP_ENDIF


END_PROVIDER


BEGIN_PROVIDER [ integer, N_generators_bitmask_restart ]
 implicit none
 BEGIN_DOC
 ! Number of bitmasks for generators
 END_DOC
 logical                        :: exists
 PROVIDE ezfio_filename N_int

 if (mpi_master) then
  call ezfio_has_bitmasks_N_mask_gen(exists)
  if (exists) then
    call ezfio_get_bitmasks_N_mask_gen(N_generators_bitmask_restart)
    integer                        :: N_int_check
    integer                        :: bit_kind_check
    call ezfio_get_bitmasks_bit_kind(bit_kind_check)
    if (bit_kind_check /= bit_kind) then
      print *,  bit_kind_check, bit_kind
      print *,  'Error: bit_kind is not correct in EZFIO file'
    endif
    call ezfio_get_bitmasks_N_int(N_int_check)
    if (N_int_check /= N_int) then
      print *,  N_int_check, N_int
      print *,  'Error: N_int is not correct in EZFIO file'
    endif
  else
    N_generators_bitmask_restart = 1
  endif
  ASSERT (N_generators_bitmask_restart > 0)
  call write_int(6,N_generators_bitmask_restart,'N_generators_bitmask_restart')
 endif
  IRP_IF MPI_DEBUG
    print *,  irp_here, mpi_rank
    call MPI_BARRIER(MPI_COMM_WORLD, ierr)
  IRP_ENDIF
 IRP_IF MPI
    include 'mpif.h'
    integer :: ierr
    call MPI_BCAST( N_generators_bitmask_restart, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
    if (ierr /= MPI_SUCCESS) then
      stop 'Unable to read N_generators_bitmask_restart with MPI'
    endif
 IRP_ENDIF


END_PROVIDER




BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_restart, (N_int,2,6,N_generators_bitmask_restart) ]
 implicit none
 BEGIN_DOC
 ! Bitmasks for generator determinants.
 ! (N_int, alpha/beta, hole/particle, generator).
 !
 ! 3rd index is :
 !
 ! * 1 : hole     for single exc
 !
 ! * 2 : particle for single exc
 !
 ! * 3 : hole     for 1st exc of double
 !
 ! * 4 : particle for 1st exc of double
 !
 ! * 5 : hole     for 2nd exc of double
 !
 ! * 6 : particle for 2nd exc of double
 !
 END_DOC
 logical                        :: exists
 PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask N_int
 PROVIDE generators_bitmask_restart

 if (mpi_master) then
  call ezfio_has_bitmasks_generators(exists)
  if (exists) then
    call ezfio_get_bitmasks_generators(generators_bitmask_restart)
  else
    integer :: k, ispin
    do k=1,N_generators_bitmask
      do ispin=1,2
        do i=1,N_int
        generators_bitmask_restart(i,ispin,s_hole ,k) = full_ijkl_bitmask(i)
        generators_bitmask_restart(i,ispin,s_part ,k) = full_ijkl_bitmask(i)
        generators_bitmask_restart(i,ispin,d_hole1,k) = full_ijkl_bitmask(i)
        generators_bitmask_restart(i,ispin,d_part1,k) = full_ijkl_bitmask(i)
        generators_bitmask_restart(i,ispin,d_hole2,k) = full_ijkl_bitmask(i)
        generators_bitmask_restart(i,ispin,d_part2,k) = full_ijkl_bitmask(i)
        enddo
      enddo
    enddo
  endif

  integer :: i
  do k=1,N_generators_bitmask
    do ispin=1,2
      do i=1,N_int
        generators_bitmask_restart(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,s_hole,k) )
        generators_bitmask_restart(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,s_part,k) )
        generators_bitmask_restart(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole1,k) )
        generators_bitmask_restart(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part1,k) )
        generators_bitmask_restart(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole2,k) )
        generators_bitmask_restart(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part2,k) )
      enddo
    enddo
  enddo
 endif
  IRP_IF MPI_DEBUG
    print *,  irp_here, mpi_rank
    call MPI_BARRIER(MPI_COMM_WORLD, ierr)
  IRP_ENDIF
  IRP_IF MPI
    include 'mpif.h'
    integer :: ierr
    call MPI_BCAST( generators_bitmask_restart, N_int*2*6*N_generators_bitmask_restart, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
    if (ierr /= MPI_SUCCESS) then
      stop 'Unable to read generators_bitmask_restart with MPI'
    endif
  IRP_ENDIF

END_PROVIDER


BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_bitmask) ]
 implicit none
 BEGIN_DOC
 ! Bitmasks for generator determinants.
 ! (N_int, alpha/beta, hole/particle, generator).
 !
 ! 3rd index is :
 !
 ! * 1 : hole     for single exc
 !
 ! * 2 : particle for single exc
 !
 ! * 3 : hole     for 1st exc of double
 !
 ! * 4 : particle for 1st exc of double
 !
 ! * 5 : hole     for 2nd exc of double
 !
 ! * 6 : particle for 2nd exc of double
 !
 END_DOC
 logical                        :: exists
 PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask

if (mpi_master) then
 call ezfio_has_bitmasks_generators(exists)
 if (exists) then
   call ezfio_get_bitmasks_generators(generators_bitmask)
 else
   integer :: k, ispin, i
   do k=1,N_generators_bitmask
     do ispin=1,2
      do i=1,N_int
       generators_bitmask(i,ispin,s_hole ,k) = full_ijkl_bitmask(i)
       generators_bitmask(i,ispin,s_part ,k) = full_ijkl_bitmask(i)
       generators_bitmask(i,ispin,d_hole1,k) = full_ijkl_bitmask(i)
       generators_bitmask(i,ispin,d_part1,k) = full_ijkl_bitmask(i)
       generators_bitmask(i,ispin,d_hole2,k) = full_ijkl_bitmask(i)
       generators_bitmask(i,ispin,d_part2,k) = full_ijkl_bitmask(i)
      enddo
     enddo
   enddo
 endif

 do k=1,N_generators_bitmask
   do ispin=1,2
     do i=1,N_int
      generators_bitmask(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_hole,k) )
      generators_bitmask(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_part,k) )
      generators_bitmask(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole1,k) )
      generators_bitmask(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part1,k) )
      generators_bitmask(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole2,k) )
      generators_bitmask(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part2,k) )
     enddo
   enddo
 enddo
 endif
  IRP_IF MPI_DEBUG
    print *,  irp_here, mpi_rank
    call MPI_BARRIER(MPI_COMM_WORLD, ierr)
  IRP_ENDIF
  IRP_IF MPI
    include 'mpif.h'
    integer :: ierr
    call MPI_BCAST( generators_bitmask, N_int*2*6*N_generators_bitmask, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
    if (ierr /= MPI_SUCCESS) then
      stop 'Unable to read generators_bitmask with MPI'
    endif
  IRP_ENDIF

END_PROVIDER

BEGIN_PROVIDER [ integer, N_cas_bitmask ]
 implicit none
 BEGIN_DOC
 ! Number of bitmasks for CAS
 END_DOC
 logical                        :: exists
 PROVIDE ezfio_filename
 PROVIDE N_cas_bitmask N_int
 if (mpi_master) then
  call ezfio_has_bitmasks_N_mask_cas(exists)
  if (exists) then
    call ezfio_get_bitmasks_N_mask_cas(N_cas_bitmask)
    integer                        :: N_int_check
    integer                        :: bit_kind_check
    call ezfio_get_bitmasks_bit_kind(bit_kind_check)
    if (bit_kind_check /= bit_kind) then
      print *,  bit_kind_check, bit_kind
      print *,  'Error: bit_kind is not correct in EZFIO file'
    endif
    call ezfio_get_bitmasks_N_int(N_int_check)
    if (N_int_check /= N_int) then
      print *,  N_int_check, N_int
      print *,  'Error: N_int is not correct in EZFIO file'
    endif
  else
    N_cas_bitmask = 1
  endif
  call write_int(6,N_cas_bitmask,'N_cas_bitmask')
 endif
 ASSERT (N_cas_bitmask > 0)
  IRP_IF MPI_DEBUG
    print *,  irp_here, mpi_rank
    call MPI_BARRIER(MPI_COMM_WORLD, ierr)
  IRP_ENDIF
  IRP_IF MPI
    include 'mpif.h'
    integer :: ierr
    call MPI_BCAST( N_cas_bitmask, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
    if (ierr /= MPI_SUCCESS) then
      stop 'Unable to read N_cas_bitmask with MPI'
    endif
  IRP_ENDIF

END_PROVIDER

BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
 implicit none
 BEGIN_DOC
 ! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
 END_DOC
 logical                        :: exists
 integer                        :: i,i_part,i_gen,j,k
 PROVIDE ezfio_filename generators_bitmask_restart full_ijkl_bitmask
 PROVIDE n_generators_bitmask HF_bitmask

 if (mpi_master) then
  call ezfio_has_bitmasks_cas(exists)
  if (exists) then
    call ezfio_get_bitmasks_cas(cas_bitmask)
  else
    if(N_generators_bitmask == 1)then
    do j=1, N_cas_bitmask
      do i=1, N_int
      cas_bitmask(i,1,j) = iand(not(HF_bitmask(i,1)),full_ijkl_bitmask(i))
      cas_bitmask(i,2,j) = iand(not(HF_bitmask(i,2)),full_ijkl_bitmask(i))
      enddo
    enddo
    else
    i_part = 2
    i_gen = 1
    do j=1, N_cas_bitmask
      do i=1, N_int
        cas_bitmask(i,1,j) = generators_bitmask_restart(i,1,i_part,i_gen)
        cas_bitmask(i,2,j) = generators_bitmask_restart(i,2,i_part,i_gen)
      enddo
    enddo
    endif
  endif
  do i=1,N_cas_bitmask
    do j = 1, N_cas_bitmask
      do k=1,N_int
        cas_bitmask(k,j,i) = iand(cas_bitmask(k,j,i),full_ijkl_bitmask(k))
      enddo
    enddo
  enddo
  write(*,*) 'Read CAS bitmask'
 endif
  IRP_IF MPI_DEBUG
    print *,  irp_here, mpi_rank
    call MPI_BARRIER(MPI_COMM_WORLD, ierr)
  IRP_ENDIF
  IRP_IF MPI
    include 'mpif.h'
    integer :: ierr
    call MPI_BCAST( cas_bitmask, N_int*2*N_cas_bitmask, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
    if (ierr /= MPI_SUCCESS) then
      stop 'Unable to read cas_bitmask with MPI'
    endif
  IRP_ENDIF


END_PROVIDER

 BEGIN_PROVIDER [ integer, n_core_inact_orb ]
 implicit none
 integer :: i
 n_core_inact_orb = 0
 do i = 1, N_int
  n_core_inact_orb += popcnt(reunion_of_core_inact_bitmask(i,1))
 enddo
 ENd_PROVIDER

 BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask, (N_int,2)]
 implicit none
 BEGIN_DOC
 ! Reunion of the core and inactive and virtual bitmasks
 END_DOC
 integer :: i
 do i = 1, N_int
  reunion_of_core_inact_bitmask(i,1) = ior(core_bitmask(i,1),inact_bitmask(i,1))
  reunion_of_core_inact_bitmask(i,2) = ior(core_bitmask(i,2),inact_bitmask(i,2))
 enddo
 END_PROVIDER


 BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)]
&BEGIN_PROVIDER [ integer, n_core_inact_act_orb ]
 implicit none
 BEGIN_DOC
 ! Reunion of the core, inactive and active bitmasks
 END_DOC
 integer :: i,j

 n_core_inact_act_orb = 0
 do i = 1, N_int
  reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),cas_bitmask(i,1,1))
  reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,2,1))
  n_core_inact_act_orb +=popcnt(reunion_of_core_inact_act_bitmask(i,1))
 enddo
 END_PROVIDER
 BEGIN_PROVIDER [ integer, list_core_inact_act, (n_core_inact_act_orb)]
&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (mo_num)]
  implicit none
 integer :: occ_inact(N_int*bit_kind_size)
 integer :: itest,i
 occ_inact = 0
 call bitstring_to_list(reunion_of_core_inact_act_bitmask(1,1), occ_inact(1), itest, N_int)
 list_inact_reverse = 0
 do i = 1, n_core_inact_act_orb
  list_core_inact_act(i) = occ_inact(i)
  list_core_inact_act_reverse(occ_inact(i)) = i
 enddo
END_PROVIDER




 BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)]
 implicit none
 BEGIN_DOC
 ! Reunion of the inactive, active and virtual bitmasks
 END_DOC
 integer :: i,j
 do i = 1, N_int
  reunion_of_bitmask(i,1) = ior(ior(cas_bitmask(i,1,1),inact_bitmask(i,1)),virt_bitmask(i,1))
  reunion_of_bitmask(i,2) = ior(ior(cas_bitmask(i,2,1),inact_bitmask(i,2)),virt_bitmask(i,2))
 enddo
 END_PROVIDER


 BEGIN_PROVIDER [ integer(bit_kind), inact_virt_bitmask, (N_int,2)]
&BEGIN_PROVIDER [ integer(bit_kind), core_inact_virt_bitmask, (N_int,2)]
 implicit none
 BEGIN_DOC
 ! Reunion of the inactive and virtual bitmasks
 END_DOC
 integer :: i,j
 do i = 1, N_int
  inact_virt_bitmask(i,1) = ior(inact_bitmask(i,1),virt_bitmask(i,1))
  inact_virt_bitmask(i,2) = ior(inact_bitmask(i,2),virt_bitmask(i,2))
  core_inact_virt_bitmask(i,1) = ior(core_bitmask(i,1),inact_virt_bitmask(i,1))
  core_inact_virt_bitmask(i,2) = ior(core_bitmask(i,2),inact_virt_bitmask(i,2))
 enddo
 END_PROVIDER

BEGIN_PROVIDER [ integer, i_bitmask_gen ]
 implicit none
 BEGIN_DOC
 ! Current bitmask for the generators
 END_DOC
 i_bitmask_gen = 1
END_PROVIDER


 BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons, (N_int)]
 implicit none
 BEGIN_DOC
 ! Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
 END_DOC
 integer :: i
 unpaired_alpha_electrons = 0_bit_kind
 do i = 1, N_int
  unpaired_alpha_electrons(i) = xor(HF_bitmask(i,1),HF_bitmask(i,2))
 enddo
 END_PROVIDER

 BEGIN_PROVIDER [integer(bit_kind), closed_shell_ref_bitmask, (N_int,2)]
 implicit none
 integer :: i,j
 do i = 1, N_int
   closed_shell_ref_bitmask(i,1) = ior(ref_bitmask(i,1),cas_bitmask(i,1,1))
   closed_shell_ref_bitmask(i,2) = ior(ref_bitmask(i,2),cas_bitmask(i,2,1))
 enddo
 END_PROVIDER


 BEGIN_PROVIDER [ integer(bit_kind), reunion_of_cas_inact_bitmask, (N_int,2)]
 implicit none
 BEGIN_DOC
 ! Reunion of the inactive, active and virtual bitmasks
 END_DOC
 integer :: i,j
 do i = 1, N_int
  reunion_of_cas_inact_bitmask(i,1) = ior(cas_bitmask(i,1,1),inact_bitmask(i,1))
  reunion_of_cas_inact_bitmask(i,2) = ior(cas_bitmask(i,2,1),inact_bitmask(i,2))
 enddo
 END_PROVIDER


 BEGIN_PROVIDER [integer, n_core_orb_allocate]
 implicit none
 n_core_orb_allocate = max(n_core_orb,1)
 END_PROVIDER

 BEGIN_PROVIDER [integer, n_inact_orb_allocate]
 implicit none
 n_inact_orb_allocate = max(n_inact_orb,1)
 END_PROVIDER

 BEGIN_PROVIDER [integer, n_virt_orb_allocate]
 implicit none
 n_virt_orb_allocate = max(n_virt_orb,1)
 END_PROVIDER