mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-04 21:24:02 +01:00
727 lines
22 KiB
Fortran
727 lines
22 KiB
Fortran
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subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf)
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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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integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
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double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
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double precision, intent(in) :: E0(N_states)
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double precision, intent(inout) :: pt2(N_states)
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type(selection_buffer), intent(inout) :: buf
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double precision :: mat(N_states, mo_tot_num, mo_tot_num)
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integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii
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integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2)
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logical :: fullMatch, ok
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integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2)
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integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:)
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integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
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allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det))
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allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), interesting(0:N_det_selectors), fullinteresting(0:N_det))
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do k=1,N_int
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hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
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hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2))
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particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1))
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particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2))
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enddo
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integer :: N_holes(2), N_particles(2)
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integer :: hole_list(N_int*bit_kind_size,2)
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integer :: particle_list(N_int*bit_kind_size,2)
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call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
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call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
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preinteresting(0) = 0
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prefullinteresting(0) = 0
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do i=1,N_int
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negMask(i,1) = not(psi_det_generators(i,1,i_generator))
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negMask(i,2) = not(psi_det_generators(i,2,i_generator))
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end do
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do i=1,N_det
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nt = 0
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do j=1,N_int
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mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
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mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
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nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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end do
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if(nt <= 4) then
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if(i <= N_det_selectors) then
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preinteresting(0) += 1
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preinteresting(preinteresting(0)) = i
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else if(nt <= 2) then
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prefullinteresting(0) += 1
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prefullinteresting(prefullinteresting(0)) = i
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end if
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end if
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end do
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do s1=1,2
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do i1=N_holes(s1),1,-1 ! Generate low excitations first
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h1 = hole_list(i1,s1)
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call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
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do i=1,N_int
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negMask(i,1) = not(pmask(i,1))
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negMask(i,2) = not(pmask(i,2))
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end do
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interesting(0) = 0
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fullinteresting(0) = 0
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do ii=1,preinteresting(0)
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i = preinteresting(ii)
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nt = 0
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do j=1,N_int
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mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
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mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
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nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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end do
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if(nt <= 4) then
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interesting(0) += 1
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interesting(interesting(0)) = i
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minilist(:,:,interesting(0)) = psi_det_sorted(:,:,i)
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if(nt <= 2) then
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fullinteresting(0) += 1
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fullinteresting(fullinteresting(0)) = i
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fullminilist(:,:,fullinteresting(0)) = psi_det_sorted(:,:,i)
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end if
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end if
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end do
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do ii=1,prefullinteresting(0)
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i = prefullinteresting(ii)
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nt = 0
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do j=1,N_int
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mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
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mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
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nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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end do
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if(nt <= 2) then
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fullinteresting(0) += 1
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fullinteresting(fullinteresting(0)) = i
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fullminilist(:,:,fullinteresting(0)) = psi_det_sorted(:,:,i)
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end if
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end do
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do s2=s1,2
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sp = s1
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if(s1 /= s2) sp = 3
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ib = 1
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if(s1 == s2) ib = i1+1
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do i2=N_holes(s2),ib,-1 ! Generate low excitations first
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h2 = hole_list(i2,s2)
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call apply_hole(pmask, s2,h2, mask, ok, N_int)
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logical :: banned(mo_tot_num, mo_tot_num,2)
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logical :: bannedOrb(mo_tot_num, 2)
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banned = .false.
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call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
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if(fullMatch) cycle
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bannedOrb(1:mo_tot_num, 1:2) = .true.
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do s3=1,2
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do i=1,N_particles(s3)
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bannedOrb(particle_list(i,s3), s3) = .false.
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enddo
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enddo
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mat = 0d0
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call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
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call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
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enddo
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enddo
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enddo
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enddo
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end subroutine
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subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
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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, sp, h1, h2
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double precision, intent(in) :: mat(N_states, mo_tot_num, mo_tot_num)
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logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num)
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double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
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double precision, intent(in) :: E0(N_states)
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double precision, intent(inout) :: pt2(N_states)
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type(selection_buffer), intent(inout) :: buf
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logical :: ok
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integer :: s1, s2, p1, p2, ib, j, istate
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integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
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double precision :: e_pert, delta_E, val, Hii, max_e_pert
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double precision, external :: diag_H_mat_elem_fock
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logical, external :: detEq
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if(sp == 3) then
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s1 = 1
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s2 = 2
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else
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s1 = sp
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s2 = sp
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end if
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call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
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do p1=1,mo_tot_num
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if(bannedOrb(p1, s1)) cycle
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ib = 1
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if(sp /= 3) ib = p1+1
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do p2=ib,mo_tot_num
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if(bannedOrb(p2, s2)) cycle
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if(banned(p1,p2)) cycle
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if(mat(1, p1, p2) == 0d0) cycle
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call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
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Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
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max_e_pert = 0d0
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do istate=1,N_states
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delta_E = E0(istate) - Hii
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val = mat(istate, p1, p2)
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if (delta_E < 0.d0) then
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e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
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else
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e_pert = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
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endif
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pt2(istate) += e_pert
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if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert
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end do
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if(dabs(max_e_pert) > buf%mini) then
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call add_to_selection_buffer(buf, det, max_e_pert)
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end if
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end do
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end do
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end subroutine
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subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
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use bitmasks
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implicit none
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integer, intent(in) :: interesting(0:N_sel)
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integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel)
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integer, intent(in) :: sp, i_gen, N_sel
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logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2)
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double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
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integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt
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integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
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! logical :: bandon
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!
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! bandon = .false.
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mat = 0d0
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do i=1,N_int
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negMask(i,1) = not(mask(i,1))
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negMask(i,2) = not(mask(i,2))
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end do
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do i=1, N_sel ! interesting(0)
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!i = interesting(ii)
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nt = 0
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do j=1,N_int
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mobMask(j,1) = iand(negMask(j,1), det(j,1,i))
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mobMask(j,2) = iand(negMask(j,2), det(j,2,i))
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nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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end do
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if(nt > 4) cycle
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do j=1,N_int
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perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
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perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
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end do
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call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int)
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call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int)
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call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int)
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call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int)
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if(interesting(i) < i_gen) then
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if(nt == 4) call past_d2(banned, p, sp)
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if(nt == 3) call past_d1(bannedOrb, p)
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else
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if(interesting(i) == i_gen) then
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! bandon = .true.
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if(sp == 3) then
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banned(:,:,2) = transpose(banned(:,:,1))
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else
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do k=1,mo_tot_num
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do l=k+1,mo_tot_num
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banned(l,k,1) = banned(k,l,1)
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end do
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end do
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end if
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end if
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if(nt == 4) then
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call get_d2(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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else if(nt == 3) then
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call get_d1(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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else
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call get_d0(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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end if
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end if
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end do
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end subroutine
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subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
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integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2)
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logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
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integer, intent(in) :: h(0:2,2), p(0:4,2), sp
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double precision, external :: get_phase_bi, integral8
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integer :: i, j, tip, ma, mi, puti, putj
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integer :: h1, h2, p1, p2, i1, i2
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double precision :: hij, phase
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integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/))
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integer, parameter :: turn2(2) = (/2, 1/)
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integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
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integer :: bant
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bant = 1
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tip = p(0,1) * p(0,2)
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ma = sp
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if(p(0,1) > p(0,2)) ma = 1
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if(p(0,1) < p(0,2)) ma = 2
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mi = mod(ma, 2) + 1
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if(sp == 3) then
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if(ma == 2) bant = 2
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if(tip == 3) then
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puti = p(1, mi)
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do i = 1, 3
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putj = p(i, ma)
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if(banned(putj,puti,bant)) cycle
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i1 = turn3(1,i)
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i2 = turn3(2,i)
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p1 = p(i1, ma)
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p2 = p(i2, ma)
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h1 = h(1, ma)
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h2 = h(2, ma)
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hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
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if(ma == 1) then
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mat(:, putj, puti) += coefs * hij
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else
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mat(:, puti, putj) += coefs * hij
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end if
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end do
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else
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do i = 1,2
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do j = 1,2
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puti = p(i, 1)
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putj = p(j, 2)
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if(banned(puti,putj,bant)) cycle
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p1 = p(turn2(i), 1)
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p2 = p(turn2(j), 2)
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h1 = h(1,1)
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h2 = h(1,2)
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hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
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mat(:, puti, putj) += coefs * hij
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end do
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end do
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end if
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else
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if(tip == 0) then
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h1 = h(1, ma)
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h2 = h(2, ma)
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do i=1,3
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puti = p(i, ma)
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do j=i+1,4
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putj = p(j, ma)
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if(banned(puti,putj,1)) cycle
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i1 = turn2d(1, i, j)
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i2 = turn2d(2, i, j)
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p1 = p(i1, ma)
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p2 = p(i2, ma)
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hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
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mat(:, puti, putj) += coefs * hij
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end do
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end do
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else if(tip == 3) then
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h1 = h(1, mi)
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h2 = h(1, ma)
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p1 = p(1, mi)
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do i=1,3
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puti = p(turn3(1,i), ma)
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putj = p(turn3(2,i), ma)
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if(banned(puti,putj,1)) cycle
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p2 = p(i, ma)
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hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2)
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mat(:, min(puti, putj), max(puti, putj)) += coefs * hij
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end do
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else ! tip == 4
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puti = p(1, sp)
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putj = p(2, sp)
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if(.not. banned(puti,putj,1)) then
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p1 = p(1, mi)
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p2 = p(2, mi)
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h1 = h(1, mi)
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h2 = h(2, mi)
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hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2)
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mat(:, puti, putj) += coefs * hij
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end if
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end if
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end if
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end subroutine
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subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
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integer(1),intent(in) :: phasemask(N_int*bit_kind_size, 2)
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logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
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integer(bit_kind) :: det(N_int, 2)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
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double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num)
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double precision, external :: get_phase_bi, integral8
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logical :: lbanned(mo_tot_num, 2), ok
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integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, hfix, pfix, h1, h2, p1, p2, ib
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integer, intent(in) :: h(0:2,2), p(0:4,2), sp
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integer, parameter :: turn2(2) = (/2,1/)
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integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
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integer :: bant
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lbanned = bannedOrb
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do i=1, p(0,1)
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lbanned(p(i,1), 1) = .true.
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end do
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do i=1, p(0,2)
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lbanned(p(i,2), 2) = .true.
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end do
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ma = 1
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if(p(0,2) >= 2) ma = 2
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mi = turn2(ma)
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bant = 1
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if(sp == 3) then
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!move MA
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if(ma == 2) bant = 2
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puti = p(1,mi)
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hfix = h(1,ma)
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p1 = p(1,ma)
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p2 = p(2,ma)
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if(.not. bannedOrb(puti, mi)) then
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tmp_row = 0d0
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do putj=1, hfix-1
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if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
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hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
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tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
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end do
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do putj=hfix+1, mo_tot_num
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if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
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hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
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tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
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end do
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if(ma == 1) then
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mat(1:N_states,1:mo_tot_num,puti) += tmp_row(1:N_states,1:mo_tot_num)
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else
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mat(1:N_states,puti,1:mo_tot_num) += tmp_row(1:N_states,1:mo_tot_num)
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end if
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end if
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!MOVE MI
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pfix = p(1,mi)
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tmp_row = 0d0
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tmp_row2 = 0d0
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do puti=1,mo_tot_num
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if(lbanned(puti,mi)) cycle
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!p1 fixed
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putj = p1
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if(.not. banned(putj,puti,bant)) then
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hij = integral8(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix)
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tmp_row(:,puti) += hij * coefs
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end if
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putj = p2
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if(.not. banned(putj,puti,bant)) then
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hij = integral8(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix)
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tmp_row2(:,puti) += hij * coefs
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end if
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end do
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if(mi == 1) then
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mat(:,:,p1) += tmp_row(:,:)
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mat(:,:,p2) += tmp_row2(:,:)
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else
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mat(:,p1,:) += tmp_row(:,:)
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mat(:,p2,:) += tmp_row2(:,:)
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end if
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else
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if(p(0,ma) == 3) then
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do i=1,3
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hfix = h(1,ma)
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puti = p(i, ma)
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p1 = p(turn3(1,i), ma)
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p2 = p(turn3(2,i), ma)
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tmp_row = 0d0
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do putj=1,hfix-1
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if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
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hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
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tmp_row(:,putj) += hij * coefs
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end do
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do putj=hfix+1,mo_tot_num
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if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
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hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
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tmp_row(:,putj) += hij * coefs
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end do
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mat(:, :puti-1, puti) += tmp_row(:,:puti-1)
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mat(:, puti, puti:) += tmp_row(:,puti:)
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end do
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else
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hfix = h(1,mi)
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pfix = p(1,mi)
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p1 = p(1,ma)
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p2 = p(2,ma)
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tmp_row = 0d0
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tmp_row2 = 0d0
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do puti=1,mo_tot_num
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if(lbanned(puti,ma)) cycle
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putj = p2
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if(.not. banned(puti,putj,1)) then
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hij = integral8(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1)
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tmp_row(:,puti) += hij * coefs
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end if
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putj = p1
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if(.not. banned(puti,putj,1)) then
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hij = integral8(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2)
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tmp_row2(:,puti) += hij * coefs
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end if
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end do
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mat(:,:p2-1,p2) += tmp_row(:,:p2-1)
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mat(:,p2,p2:) += tmp_row(:,p2:)
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mat(:,:p1-1,p1) += tmp_row2(:,:p1-1)
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mat(:,p1,p1:) += tmp_row2(:,p1:)
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end if
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end if
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!! MONO
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if(sp == 3) then
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s1 = 1
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s2 = 2
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else
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s1 = sp
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s2 = sp
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end if
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do i1=1,p(0,s1)
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ib = 1
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if(s1 == s2) ib = i1+1
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do i2=ib,p(0,s2)
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p1 = p(i1,s1)
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p2 = p(i2,s2)
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if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
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call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
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call i_h_j(gen, det, N_int, hij)
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mat(:, p1, p2) += coefs * hij
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end do
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end do
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end subroutine
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subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
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integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2)
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logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
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integer(bit_kind) :: det(N_int, 2)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
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integer, intent(in) :: h(0:2,2), p(0:4,2), sp
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integer :: i, j, s, h1, h2, p1, p2, puti, putj
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double precision :: hij, phase
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double precision, external :: get_phase_bi, integral8
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logical :: ok
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integer :: bant
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bant = 1
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if(sp == 3) then ! AB
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h1 = p(1,1)
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h2 = p(1,2)
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do p1=1, mo_tot_num
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if(bannedOrb(p1, 1)) cycle
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do p2=1, mo_tot_num
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if(bannedOrb(p2,2)) cycle
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if(banned(p1, p2, bant)) cycle ! rentable?
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if(p1 == h1 .or. p2 == h2) then
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call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
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call i_h_j(gen, det, N_int, hij)
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else
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hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
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phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
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end if
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mat(:, p1, p2) += coefs(:) * hij
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end do
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end do
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else ! AA BB
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p1 = p(1,sp)
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p2 = p(2,sp)
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do puti=1, mo_tot_num
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if(bannedOrb(puti, sp)) cycle
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do putj=puti+1, mo_tot_num
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if(bannedOrb(putj, sp)) cycle
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if(banned(puti, putj, bant)) cycle ! rentable?
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if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
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call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
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call i_h_j(gen, det, N_int, hij)
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else
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hij = (integral8(p1, p2, puti, putj) - integral8(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2)
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end if
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mat(:, puti, putj) += coefs(:) * hij
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end do
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end do
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end if
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end subroutine
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subroutine past_d1(bannedOrb, p)
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use bitmasks
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implicit none
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logical, intent(inout) :: bannedOrb(mo_tot_num, 2)
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integer, intent(in) :: p(0:4, 2)
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integer :: i,s
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do s = 1, 2
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do i = 1, p(0, s)
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bannedOrb(p(i, s), s) = .true.
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end do
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end do
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end subroutine
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subroutine past_d2(banned, p, sp)
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use bitmasks
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implicit none
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logical, intent(inout) :: banned(mo_tot_num, mo_tot_num)
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integer, intent(in) :: p(0:4, 2), sp
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integer :: i,j
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if(sp == 3) then
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do i=1,p(0,1)
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do j=1,p(0,2)
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banned(p(i,1), p(j,2)) = .true.
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end do
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end do
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else
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do i=1,p(0, sp)
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do j=1,i-1
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banned(p(j,sp), p(i,sp)) = .true.
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banned(p(i,sp), p(j,sp)) = .true.
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end do
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end do
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end if
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end subroutine
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subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
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use bitmasks
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implicit none
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integer, intent(in) :: interesting(0:N)
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integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N)
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integer, intent(in) :: i_gen, N
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logical, intent(inout) :: banned(mo_tot_num, mo_tot_num)
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logical, intent(out) :: fullMatch
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integer :: i, j, na, nb, list(3)
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integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2)
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fullMatch = .false.
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do i=1,N_int
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negMask(i,1) = not(mask(i,1))
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negMask(i,2) = not(mask(i,2))
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end do
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genl : do i=1, N
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do j=1, N_int
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if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl
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if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl
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end do
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if(interesting(i) < i_gen) then
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fullMatch = .true.
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return
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end if
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do j=1, N_int
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myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1))
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myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2))
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end do
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call bitstring_to_list(myMask(1,1), list(1), na, N_int)
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call bitstring_to_list(myMask(1,2), list(na+1), nb, N_int)
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banned(list(1), list(2)) = .true.
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end do genl
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end subroutine
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