mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-18 03:05:28 +02:00
152 lines
4.4 KiB
Fortran
152 lines
4.4 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ double precision, integral8, (mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num) ]
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use bitmasks
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implicit none
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integer :: h1, h2
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integral8 = 0d0
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do h1=1, mo_tot_num
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do h2=1, mo_tot_num
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call get_mo_bielec_integrals_ij(h1, h2 ,mo_tot_num,integral8(1,1,h1,h2),mo_integrals_map)
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end do
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end do
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_phasemask, (N_int, 2, N_det)]
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use bitmasks
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implicit none
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integer :: i
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do i=1, N_det
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call get_mask_phase(psi_det_sorted(1,1,i), psi_phasemask(1,1,i))
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end do
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END_PROVIDER
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subroutine assert(cond, msg)
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character(*), intent(in) :: msg
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logical, intent(in) :: cond
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if(.not. cond) then
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print *, "assert fail: "//msg
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stop
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end if
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end subroutine
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subroutine get_mask_phase(det, phasemask)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: det(N_int, 2)
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integer(bit_kind), intent(out) :: phasemask(N_int, 2)
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integer :: s, ni, i
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logical :: change
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phasemask = 0_8
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do s=1,2
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change = .false.
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do ni=1,N_int
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do i=0,bit_kind_size-1
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if(BTEST(det(ni, s), i)) change = .not. change
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if(change) phasemask(ni, s) = ibset(phasemask(ni, s), i)
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end do
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end do
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end do
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end subroutine
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subroutine select_connected(i_generator,E0,pt2,b)
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use bitmasks
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use selection_types
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implicit none
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integer, intent(in) :: i_generator
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type(selection_buffer), intent(inout) :: b
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double precision, intent(inout) :: pt2(N_states)
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integer :: k,l
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double precision, intent(in) :: E0(N_states)
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integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2)
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double precision :: fock_diag_tmp(2,mo_tot_num+1)
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call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
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do l=1,N_generators_bitmask
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do k=1,N_int
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hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator))
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hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator))
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particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) )
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particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
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hole_mask(k,1) = ior(generators_bitmask(k,1,s_hole,l), generators_bitmask(k,1,s_part,l))
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hole_mask(k,2) = ior(generators_bitmask(k,2,s_hole,l), generators_bitmask(k,2,s_part,l))
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particle_mask(k,:) = hole_mask(k,:)
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enddo
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call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
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call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
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enddo
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end subroutine
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subroutine spot_occupied(mask, bannedOrb)
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use bitmasks
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implicit none
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integer(bit_kind),intent(in) :: mask(N_int)
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logical, intent(inout) :: bannedOrb(mo_tot_num)
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integer :: i, ne, list(mo_tot_num)
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call bitstring_to_list(mask, list, ne, N_int)
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do i=1, ne
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bannedOrb(list(i)) = .true.
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end do
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end subroutine
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double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: phasemask(N_int, 2)
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integer, intent(in) :: s1, s2, h1, h2, p1, p2
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logical :: change
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integer :: np
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double precision, parameter :: res(0:1) = (/1d0, -1d0/)
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call assert(s1 /= s2 .or. (h1 <= h2 .and. p1 <= p2), irp_here)
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np = 0
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change = btest(phasemask(1+ishft(h1, -6), s1), iand(h1-1, 63))
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change = xor(change, btest(phasemask(1+ishft(p1, -6), s1), iand(p1-1, 63)))
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if(xor(change, p1 < h1)) np = 1
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change = btest(phasemask(1+ishft(h2, -6), s2), iand(h2-1, 63))
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change = xor(change, btest(phasemask(1+ishft(p2, -6), s2), iand(p2-1, 63)))
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if(xor(change, p2 < h2)) np = np + 1
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if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1
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get_phase_bi = res(iand(np,1))
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end subroutine
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double precision function get_phase_mono(phasemask, s1, h1, p1)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: phasemask(N_int, 2)
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integer, intent(in) :: s1, h1, p1
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logical :: change
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stop "phase moni BUGGED"
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change = btest(phasemask(ishft(h1, bit_kind_shift), s1), iand(h1, 63_8))
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change = xor(change, btest(phasemask(ishft(p1, bit_kind_shift), s1), iand(p1, 63_8)))
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get_phase_mono = 1d0
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if(change) get_phase_mono = -1d0
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end subroutine
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