use bitmasks double precision function integral8(i,j,k,l) implicit none integer, intent(in) :: i,j,k,l double precision, external :: get_mo_bielec_integral integral8 = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) end function BEGIN_PROVIDER [ integer(1), psi_phasemask, (N_int*bit_kind_size, 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(1), intent(out) :: phasemask(N_int*bit_kind_size, 2) integer :: s, ni, i logical :: change phasemask = 0_1 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-1)*bit_kind_size + i + 1, s) = 1_1 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)) ) 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 double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2) use bitmasks implicit none integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) integer, intent(in) :: s1, s2, h1, h2, p1, p2 logical :: change integer(1) :: np double precision, parameter :: res(0:1) = (/1d0, -1d0/) np = phasemask(h1,s1) + phasemask(p1,s1) + phasemask(h2,s2) + phasemask(p2,s2) if(p1 < h1) np = np + 1_1 if(p2 < h2) np = np + 1_1 if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1 get_phase_bi = res(iand(np,1_1)) end subroutine