quantum_package/plugins/Full_CI_ZMQ/selection.irp.f

use bitmasks

BEGIN_PROVIDER [ double precision, integral8, (mo_tot_num,  mo_tot_num, mo_tot_num, mo_tot_num) ]
  use bitmasks
  implicit none
  
  integer :: h1, h2
  
  integral8 = 0d0
  do h1=1, mo_tot_num
    do h2=1, mo_tot_num
      call get_mo_bielec_integrals_ij(h1, h2 ,mo_tot_num,integral8(1,1,h1,h2),mo_integrals_map)
    end do
  end do
END_PROVIDER


BEGIN_PROVIDER [ integer(bit_kind), psi_phasemask, (N_int, 2, N_det)]
  use bitmasks
  implicit none
  
  integer :: i
  do i=1, N_det
    call get_mask_phase(psi_det_sorted(1,1,i), psi_phasemask(1,1,i))
  end do
END_PROVIDER


subroutine assert(cond, msg)
  character(*), intent(in) :: msg
  logical, intent(in) :: cond
  
  if(.not. cond) then
    print *, "assert fail: "//msg
    stop
  end if
end subroutine


subroutine get_mask_phase(det, phasemask)
  use bitmasks
  implicit none

  integer(bit_kind), intent(in) :: det(N_int, 2)
  integer(bit_kind), intent(out) :: phasemask(N_int, 2)
  integer :: s, ni, i
  logical :: change

  phasemask = 0_8
  do s=1,2
    change = .false.
    do ni=1,N_int
      do i=0,bit_kind_size-1
        if(BTEST(det(ni, s), i)) change = .not. change
        if(change) phasemask(ni, s) = ibset(phasemask(ni, s), i)
      end do
    end do
  end do
end subroutine


subroutine select_connected(i_generator,E0,pt2,b)
  use bitmasks
  use selection_types
  implicit none
  integer, intent(in)            :: i_generator
  type(selection_buffer), intent(inout) :: b
  double precision, intent(inout)  :: pt2(N_states)
  integer :: k,l
  double precision, intent(in)   :: E0(N_states)

  integer(bit_kind)              :: hole_mask(N_int,2), particle_mask(N_int,2)
  double precision               :: fock_diag_tmp(2,mo_tot_num+1)
  
  call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)

  do l=1,N_generators_bitmask
    do k=1,N_int
      hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator))
      hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator))
      particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) )
      particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )

      hole_mask(k,1) = ior(generators_bitmask(k,1,s_hole,l), generators_bitmask(k,1,s_part,l))
      hole_mask(k,2) = ior(generators_bitmask(k,2,s_hole,l), generators_bitmask(k,2,s_part,l))
      particle_mask(k,:) = hole_mask(k,:)
    enddo
    call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
    call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
  enddo
end subroutine


subroutine spot_occupied(mask, bannedOrb)
  use bitmasks
  implicit none

  integer(bit_kind),intent(in) :: mask(N_int)
  logical, intent(inout) :: bannedOrb(mo_tot_num)
  integer :: i, ne, list(mo_tot_num)

  call bitstring_to_list(mask, list, ne, N_int)
  do i=1, ne
    bannedOrb(list(i)) = .true.
  end do
end subroutine


double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2)
  use bitmasks
  implicit none

  integer(bit_kind), intent(in) :: phasemask(N_int, 2)
  integer, intent(in) :: s1, s2, h1, h2, p1, p2
  logical :: change
  integer :: np
  double precision, parameter :: res(0:1) = (/1d0, -1d0/)

  call assert(s1 /= s2 .or. (h1 <= h2 .and. p1 <= p2), irp_here)
  np = 0
  change = btest(phasemask(1+ishft(h1, -6), s1), iand(h1-1, 63))
  change = xor(change, btest(phasemask(1+ishft(p1, -6), s1), iand(p1-1, 63)))
  if(xor(change, p1 < h1)) np = 1

  change = btest(phasemask(1+ishft(h2, -6), s2), iand(h2-1, 63))
  change = xor(change, btest(phasemask(1+ishft(p2, -6), s2), iand(p2-1, 63)))
  if(xor(change, p2 < h2)) np = np + 1
  
  if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1
  get_phase_bi = res(iand(np,1))
end subroutine


double precision function get_phase_mono(phasemask, s1, h1, p1)
  use bitmasks
  implicit none

  integer(bit_kind), intent(in) :: phasemask(N_int, 2)
  integer, intent(in) :: s1, h1, p1
  logical :: change
  stop "phase moni BUGGED"

  change = btest(phasemask(ishft(h1, bit_kind_shift), s1), iand(h1, 63_8))
  change = xor(change, btest(phasemask(ishft(p1, bit_kind_shift), s1), iand(p1, 63_8)))

  get_phase_mono = 1d0
  if(change) get_phase_mono = -1d0
end subroutine