use bitmasks subroutine alpha_callback(delta_ij_loc, i_generator, subset, csubset, iproc) use bitmasks implicit none integer, intent(in) :: i_generator, subset, csubset double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2) integer, intent(in) :: iproc integer :: k,l integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2) do l=1,N_generators_bitmask call generate_singles_and_doubles(delta_ij_loc,i_generator,l,subset,csubset,iproc) enddo end subroutine BEGIN_PROVIDER [ integer, psi_from_sorted_gen, (N_det) ] implicit none integer :: i,inpsisor psi_from_sorted_gen = 0 do i=1,N_det psi_from_sorted_gen(psi_det_sorted_gen_order(i)) = i inpsisor = psi_det_sorted_gen_order(i) if(inpsisor <= 0) stop "idx_non_ref_from_sorted" end do END_PROVIDER subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index, subset, csubset, iproc) use bitmasks implicit none BEGIN_DOC ! TODO END_DOC double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2) integer, intent(in) :: i_generator, subset, csubset, bitmask_index integer, intent(in) :: iproc integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii,n integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2) integer(bit_kind) :: mmask(N_int, 2) logical :: fullMatch, ok integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2) integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:) integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :) logical, allocatable :: banned(:,:,:), bannedOrb(:,:) integer, allocatable :: counted(:,:), countedOrb(:,:) integer :: countedGlob, siz, lsiz integer, allocatable :: indexes_end(:,:), indexes(:,:) logical :: monoAdo, monoBdo integer :: maskInd integer(bit_kind), allocatable:: preinteresting_det(:,:,:) integer ,allocatable :: abuf(:), labuf(:) allocate(abuf(N_det*6), labuf(N_det)) allocate(preinteresting_det(N_int,2,N_det)) maskInd = -1 monoAdo = .true. monoBdo = .true. do k=1,N_int hole (k,1) = iand(psi_det_generators(k,1,i_generator), generators_bitmask(k,1,s_hole,bitmask_index)) hole (k,2) = iand(psi_det_generators(k,2,i_generator), generators_bitmask(k,2,s_hole,bitmask_index)) particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), generators_bitmask(k,1,s_part,bitmask_index)) particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), generators_bitmask(k,2,s_part,bitmask_index)) !hole (k,1) = iand(psi_det_generators(k,1,i_generator), full_ijkl_bitmask(k)) !hole (k,2) = iand(psi_det_generators(k,2,i_generator), full_ijkl_bitmask(k)) !particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), full_ijkl_bitmask(k)) !particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), full_ijkl_bitmask(k)) enddo integer :: N_holes(2), N_particles(2) integer :: hole_list(N_int*bit_kind_size,2) integer :: particle_list(N_int*bit_kind_size,2) call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) integer :: l_a, nmax integer, allocatable :: indices(:), exc_degree(:), iorder(:) allocate (indices(N_det), & exc_degree(max(N_det_alpha_unique,N_det_beta_unique))) !PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique !PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order !PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns !PROVIDE psi_bilinear_matrix_transp_order k=1 do i=1,N_det_alpha_unique call get_excitation_degree_spin(psi_det_alpha_unique(1,i), & psi_det_generators(1,1,i_generator), exc_degree(i), N_int) enddo do j=1,N_det_beta_unique call get_excitation_degree_spin(psi_det_beta_unique(1,j), & psi_det_generators(1,2,i_generator), nt, N_int) if (nt > 2) cycle do l_a=psi_bilinear_matrix_columns_loc(j), psi_bilinear_matrix_columns_loc(j+1)-1 i = psi_bilinear_matrix_rows(l_a) if (nt + exc_degree(i) <= 4) then indices(k) = psi_det_sorted_gen_order(psi_bilinear_matrix_order(l_a)) k=k+1 endif enddo enddo do i=1,N_det_beta_unique call get_excitation_degree_spin(psi_det_beta_unique(1,i), & psi_det_generators(1,2,i_generator), exc_degree(i), N_int) enddo do j=1,N_det_alpha_unique call get_excitation_degree_spin(psi_det_alpha_unique(1,j), & psi_det_generators(1,1,i_generator), nt, N_int) if (nt > 1) cycle do l_a=psi_bilinear_matrix_transp_rows_loc(j), psi_bilinear_matrix_transp_rows_loc(j+1)-1 i = psi_bilinear_matrix_transp_columns(l_a) if (exc_degree(i) < 3) cycle if (nt + exc_degree(i) <= 4) then indices(k) = psi_det_sorted_gen_order( & psi_bilinear_matrix_order( & psi_bilinear_matrix_transp_order(l_a))) k=k+1 endif enddo enddo nmax=k-1 allocate(iorder(nmax)) do i=1,nmax iorder(i) = i enddo call isort(indices,iorder,nmax) allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), & interesting(0:N_det_selectors), fullinteresting(0:N_det)) preinteresting(0) = 0 prefullinteresting(0) = 0 do i=1,N_int negMask(i,1) = not(psi_det_generators(i,1,i_generator)) negMask(i,2) = not(psi_det_generators(i,2,i_generator)) end do if(psi_det_generators(1,1,i_generator) /= psi_det_sorted_gen(1,1,i_generator)) stop "gen <> sorted" do k=1,nmax i = indices(k) mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_gen(1,1,i)) mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_gen(1,2,i)) nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) do j=2,N_int mobMask(j,1) = iand(negMask(j,1), psi_det_sorted_gen(j,1,i)) mobMask(j,2) = iand(negMask(j,2), psi_det_sorted_gen(j,2,i)) nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) end do if(nt <= 4) then if(i <= N_det_selectors) then preinteresting(0) += 1 preinteresting(preinteresting(0)) = i do j=1,N_int preinteresting_det(j,1,preinteresting(0)) = psi_det_sorted_gen(j,1,i) preinteresting_det(j,2,preinteresting(0)) = psi_det_sorted_gen(j,2,i) enddo else if(nt <= 2) then prefullinteresting(0) += 1 prefullinteresting(prefullinteresting(0)) = i end if end if end do allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det)) allocate(banned(mo_tot_num, mo_tot_num,2), bannedOrb(mo_tot_num, 2)) allocate(counted(mo_tot_num, mo_tot_num), countedOrb(mo_tot_num, 2)) allocate (indexes(0:mo_tot_num, 0:mo_tot_num)) allocate (indexes_end(0:mo_tot_num, 0:mo_tot_num)) integer :: nb_count do s1=1,2 do i1=N_holes(s1),1,-1 ! Generate low excitations first h1 = hole_list(i1,s1) call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int) negMask = not(pmask) interesting(0) = 0 fullinteresting(0) = 0 do ii=1,preinteresting(0) select case (N_int) case (1) mobMask(1,1) = iand(negMask(1,1), preinteresting_det(1,1,ii)) mobMask(1,2) = iand(negMask(1,2), preinteresting_det(1,2,ii)) nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) case (2) mobMask(1:2,1) = iand(negMask(1:2,1), preinteresting_det(1:2,1,ii)) mobMask(1:2,2) = iand(negMask(1:2,2), preinteresting_det(1:2,2,ii)) nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + & popcnt(mobMask(2, 1)) + popcnt(mobMask(2, 2)) case (3) mobMask(1:3,1) = iand(negMask(1:3,1), preinteresting_det(1:3,1,ii)) mobMask(1:3,2) = iand(negMask(1:3,2), preinteresting_det(1:3,2,ii)) nt = 0 do j=3,1,-1 if (mobMask(j,1) /= 0_bit_kind) then nt = nt+ popcnt(mobMask(j, 1)) if (nt > 4) exit endif if (mobMask(j,2) /= 0_bit_kind) then nt = nt+ popcnt(mobMask(j, 2)) if (nt > 4) exit endif end do case (4) mobMask(1:4,1) = iand(negMask(1:4,1), preinteresting_det(1:4,1,ii)) mobMask(1:4,2) = iand(negMask(1:4,2), preinteresting_det(1:4,2,ii)) nt = 0 do j=4,1,-1 if (mobMask(j,1) /= 0_bit_kind) then nt = nt+ popcnt(mobMask(j, 1)) if (nt > 4) exit endif if (mobMask(j,2) /= 0_bit_kind) then nt = nt+ popcnt(mobMask(j, 2)) if (nt > 4) exit endif end do case default mobMask(1:N_int,1) = iand(negMask(1:N_int,1), preinteresting_det(1:N_int,1,ii)) mobMask(1:N_int,2) = iand(negMask(1:N_int,2), preinteresting_det(1:N_int,2,ii)) nt = 0 do j=N_int,1,-1 if (mobMask(j,1) /= 0_bit_kind) then nt = nt+ popcnt(mobMask(j, 1)) if (nt > 4) exit endif if (mobMask(j,2) /= 0_bit_kind) then nt = nt+ popcnt(mobMask(j, 2)) if (nt > 4) exit endif end do end select if(nt <= 4) then i = preinteresting(ii) interesting(0) += 1 interesting(interesting(0)) = i minilist(1,1,interesting(0)) = preinteresting_det(1,1,ii) minilist(1,2,interesting(0)) = preinteresting_det(1,2,ii) do j=2,N_int minilist(j,1,interesting(0)) = preinteresting_det(j,1,ii) minilist(j,2,interesting(0)) = preinteresting_det(j,2,ii) enddo if(nt <= 2) then fullinteresting(0) += 1 fullinteresting(fullinteresting(0)) = i fullminilist(1,1,fullinteresting(0)) = preinteresting_det(1,1,ii) fullminilist(1,2,fullinteresting(0)) = preinteresting_det(1,2,ii) do j=2,N_int fullminilist(j,1,fullinteresting(0)) = preinteresting_det(j,1,ii) fullminilist(j,2,fullinteresting(0)) = preinteresting_det(j,2,ii) enddo end if end if end do do ii=1,prefullinteresting(0) i = prefullinteresting(ii) nt = 0 mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_gen(1,1,i)) mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_gen(1,2,i)) nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) if (nt > 2) cycle do j=N_int,2,-1 mobMask(j,1) = iand(negMask(j,1), psi_det_sorted_gen(j,1,i)) mobMask(j,2) = iand(negMask(j,2), psi_det_sorted_gen(j,2,i)) nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) if (nt > 2) exit end do if(nt <= 2) then fullinteresting(0) += 1 fullinteresting(fullinteresting(0)) = i fullminilist(1,1,fullinteresting(0)) = psi_det_sorted_gen(1,1,i) fullminilist(1,2,fullinteresting(0)) = psi_det_sorted_gen(1,2,i) do j=2,N_int fullminilist(j,1,fullinteresting(0)) = psi_det_sorted_gen(j,1,i) fullminilist(j,2,fullinteresting(0)) = psi_det_sorted_gen(j,2,i) enddo end if end do do s2=s1,2 sp = s1 if(s1 /= s2) sp = 3 ib = 1 if(s1 == s2) ib = i1+1 monoAdo = .true. do i2=N_holes(s2),ib,-1 ! Generate low excitations first h2 = hole_list(i2,s2) call apply_hole(pmask, s2,h2, mask, ok, N_int) banned = .false. do j=1,mo_tot_num bannedOrb(j, 1) = .true. bannedOrb(j, 2) = .true. enddo do s3=1,2 do i=1,N_particles(s3) bannedOrb(particle_list(i,s3), s3) = .false. enddo enddo if(s1 /= s2) then if(monoBdo) then bannedOrb(h1,s1) = .false. end if if(monoAdo) then bannedOrb(h2,s2) = .false. monoAdo = .false. end if end if maskInd += 1 if(mod(maskInd, csubset) == (subset-1)) then call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) if(fullMatch) cycle call count_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, countedGlob, countedOrb, counted, interesting) call create_indexes(countedGlob, countedOrb, counted, indexes, siz) indexes_end = indexes if(siz > size(abuf)) stop "buffer too small in alpha_factory" call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, indexes_end, abuf, interesting) call alpha_callback_mask(delta_ij_loc, i_generator, sp, mask, bannedOrb, banned, indexes, indexes_end, abuf, siz, iproc) end if enddo if(s1 /= s2) monoBdo = .false. enddo enddo enddo end subroutine subroutine alpha_callback_mask(delta_ij_loc, i_gen, sp, mask, bannedOrb, banned, indexes, indexes_end, rabuf, siz, iproc) use bitmasks implicit none double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2) integer, intent(in) :: sp, indexes(0:mo_tot_num, 0:mo_tot_num), siz, iproc, i_gen integer, intent(in) :: indexes_end(0:mo_tot_num, 0:mo_tot_num), rabuf(*) logical, intent(in) :: bannedOrb(mo_tot_num,2), banned(mo_tot_num, mo_tot_num) integer(bit_kind), intent(in) :: mask(N_int, 2) integer(bit_kind) :: alpha(N_int, 2) integer, allocatable :: labuf(:), abuf(:) logical :: ok integer :: i,j,k,s,st1,st2,st3,st4 integer :: lindex(mo_tot_num,2), lindex_end(mo_tot_num, 2) integer :: s1, s2, stamo logical,allocatable :: putten(:) integer(bit_kind), allocatable :: det_minilist(:,:,:) allocate(abuf(siz), labuf(N_det), putten(N_det), det_minilist(N_int, 2, N_det)) do i=1,siz abuf(i) = psi_from_sorted_gen(rabuf(i)) end do putten = .false. st1 = indexes_end(0,0)-1 !! if(st1 > 0) then labuf(:st1) = abuf(:st1) do i=1,st1 det_minilist(:,:,i) = psi_det(:,:,labuf(i)) end do end if st1 += 1 if(sp == 3) then s1 = 1 s2 = 2 lindex(:, 1) = indexes(1:,0) lindex_end(:,1) = indexes_end(1:,0)-1 lindex(:, 2) = indexes(0, 1:) lindex_end(:, 2) = indexes_end(0, 1:)-1 else if(sp == 2) then s1 = 2 s2 = 2 lindex(:, 2) = indexes(0, 1:) lindex_end(:, 2) = indexes_end(0, 1:)-1 else if(sp == 1) then s1 = 1 s2 = 1 lindex(:, 1) = indexes(1:, 0) lindex_end(:,1) = indexes_end(1:, 0)-1 end if do i=1,mo_tot_num if(bannedOrb(i,s1)) cycle if(lindex(i,s1) /= 0) then st2 = st1 + 1 + lindex_end(i,s1)-lindex(i,s1) labuf(st1:st2-1) = abuf(lindex(i,s1):lindex_end(i,s1)) do j=st1,st2-1 putten(labuf(j)) = .true. det_minilist(:,:,j) = psi_det(:,:,labuf(j)) end do else st2 = st1 end if if(sp == 3) then stamo = 1 else stamo = i+1 end if do j=stamo,mo_tot_num if(bannedOrb(j,s2) .or. banned(i,j)) cycle if(lindex(j,s2) /= 0) then st3 = st2 do k=lindex(j,s2), lindex_end(j,s2) if(.not. putten(abuf(k))) then labuf(st3) = abuf(k) det_minilist(:,:,st3) = psi_det(:,:,abuf(k)) st3 += 1 end if end do else st3 = st2 end if if(indexes(i,j) /= 0) then st4 = st3 + 1 + indexes_end(i,j)-indexes(i,j) -1!! labuf(st3:st4-1) = abuf(indexes(i,j):indexes_end(i,j)-1) !! do k=st3, st4-1 det_minilist(:,:,k) = psi_det(:,:,labuf(k)) end do else st4 = st3 end if !APPLY PART if(st4 > 1) then call apply_particles(mask, s1, i, s2, j, alpha, ok, N_int) call dress_with_alpha_buffer(N_states, N_det, N_int, delta_ij_loc, i_gen, labuf, det_minilist, st4-1, alpha, iproc) end if end do if(lindex(i,s1) /= 0) then do j=st1,st2-1 putten(labuf(j)) = .false. end do end if end do end subroutine subroutine create_indexes(countedGlob, countedOrb, counted, indexes, siz) use bitmasks implicit none integer, intent(in) :: countedGlob, countedOrb(mo_tot_num,2), counted(mo_tot_num, mo_tot_num) integer, intent(out) :: indexes(0:mo_tot_num, 0:mo_tot_num), siz integer :: tmp, i, j indexes(0, 0) = countedGlob indexes(0, 1:) = countedOrb(:, 2) indexes(1:, 0) = countedOrb(:, 1) indexes(1:, 1:) = counted(:,:) siz = 1 do i=0, mo_tot_num do j=0, mo_tot_num if(indexes(i,j) == 0) cycle tmp = indexes(i,j) indexes(i,j) = siz siz += tmp end do end do siz -= 1 end subroutine subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, countedGlob, countedOrb, counted, interesting) use bitmasks implicit none integer, intent(in) :: sp, i_gen, N_sel integer, intent(in) :: interesting(0:N_sel) integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2) integer, intent(inout) :: countedGlob, countedOrb(mo_tot_num, 2), counted(mo_tot_num, mo_tot_num) integer :: i, s, ii, j, k, l, h(0:2,2), p(0:4,2), nt integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) PROVIDE psi_selectors_coef_transp countedGlob = 0 countedOrb = 0 counted = 0 do i=1,N_int negMask(i,1) = not(mask(i,1)) negMask(i,2) = not(mask(i,2)) end do do i=1, N_sel !if (interesting(i) < 0) then ! stop 'prefetch interesting(i)' !endif mobMask(1,1) = iand(negMask(1,1), det(1,1,i)) mobMask(1,2) = iand(negMask(1,2), det(1,2,i)) nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) if(nt > 4) cycle do j=2,N_int mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) end do if(nt > 4) cycle if (interesting(i) == i_gen) then do s=1,2 do j=1,mo_tot_num if(bannedOrb(j, s)) then if(sp == 3 .and. s == 1) then banned(j, :, 1) = .true. else if(sp == 3 .and. s == 2) then banned(:, j, 1) = .true. else if(s == sp) then banned(j,:,1) = .true. banned(:,j,1) = .true. end if end if end do end do if(sp == 3) then do j=1,mo_tot_num do k=1,mo_tot_num banned(j,k,2) = banned(k,j,1) enddo enddo else do k=1,mo_tot_num do l=k+1,mo_tot_num banned(l,k,1) = banned(k,l,1) end do end do end if end if call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int) call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int) perMask(1,1) = iand(mask(1,1), not(det(1,1,i))) perMask(1,2) = iand(mask(1,2), not(det(1,2,i))) do j=2,N_int perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) end do call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int) call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int) if (interesting(i) >= i_gen) then if(nt == 4) then call count_d2(counted, p, sp) else if(nt == 3) then call count_d1(countedOrb, p) else countedGlob += 1 end if else if(nt == 4) call past_d2(banned, p, sp) if(nt == 3) call past_d1(bannedOrb, p) if(nt < 3) stop "past_d0 ?" end if end do do i=1,mo_tot_num if(bannedOrb(i,1)) countedOrb(i,1) = 0 if(bannedOrb(i,2)) countedOrb(i,2) = 0 do j=1,mo_tot_num if(banned(i,j,1)) counted(i,j) = 0 end do end do if(sp /= 3) then countedOrb(:, mod(sp, 2)+1) = 0 end if end subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, indexes, abuf, interesting) use bitmasks implicit none integer, intent(in) :: sp, i_gen, N_sel integer, intent(in) :: interesting(0:N_sel) integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2) integer, intent(inout) :: indexes(0:mo_tot_num, 0:mo_tot_num) integer, intent(inout) :: abuf(0:*) integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt, s integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) integer :: phasemask(2,N_int*bit_kind_size) PROVIDE psi_selectors_coef_transp do i=1,N_int negMask(i,1) = not(mask(i,1)) negMask(i,2) = not(mask(i,2)) end do do i=1, N_sel ! interesting(0) !i = interesting(ii) !if (interesting(i) < 0) then ! stop 'prefetch interesting(i)' !endif if(interesting(i) < i_gen) cycle mobMask(1,1) = iand(negMask(1,1), det(1,1,i)) mobMask(1,2) = iand(negMask(1,2), det(1,2,i)) nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) if(nt > 4) cycle do j=2,N_int mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) end do if(nt > 4) cycle call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int) call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int) perMask(1,1) = iand(mask(1,1), not(det(1,1,i))) perMask(1,2) = iand(mask(1,2), not(det(1,2,i))) do j=2,N_int perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) end do call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int) call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int) if (interesting(i) >= i_gen) then if(nt == 4) then call get_d2(interesting(i), det(1,1,i), banned, bannedOrb, indexes, abuf, mask, h, p, sp) else if(nt == 3) then call get_d1(interesting(i), det(1,1,i), banned, bannedOrb, indexes, abuf, mask, h, p, sp) else abuf(indexes(0,0)) = interesting(i) indexes(0,0) += 1 end if end if end do end subroutine subroutine get_d2(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp) use bitmasks implicit none integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) integer, intent(inout) :: abuf(*) integer, intent(in) :: i_gen logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) integer, intent(inout) :: indexes(0:mo_tot_num, 0:mo_tot_num) integer, intent(in) :: h(0:2,2), p(0:4,2), sp !double precision, external :: get_phase_bi double precision, external :: mo_bielec_integral integer :: i, j, tip, ma, mi, puti, putj integer :: h1, h2, p1, p2, i1, i2 double precision :: hij, phase 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/)) integer, parameter :: turn2(2) = (/2, 1/) integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) integer :: bant integer :: phasemask(2,N_int*bit_kind_size) bant = 1 tip = p(0,1) * p(0,2) ma = sp if(p(0,1) > p(0,2)) ma = 1 if(p(0,1) < p(0,2)) ma = 2 mi = mod(ma, 2) + 1 if(sp == 3) then if(ma == 2) bant = 2 if(tip == 3) then puti = p(1, mi) do i = 1, 3 putj = p(i, ma) if(banned(putj,puti,bant)) cycle !i1 = turn3(1,i) !i2 = turn3(2,i) !p1 = p(i1, ma) !p2 = p(i2, ma) !h1 = h(1, ma) !h2 = h(2, ma) !hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) if(ma == 1) then abuf(indexes(putj, puti)) = i_gen indexes(putj, puti) += 1 else abuf(indexes(puti, putj)) = i_gen indexes(puti, putj) += 1 end if end do else !h1 = h(1,1) !h2 = h(1,2) do j = 1,2 putj = p(j, 2) !p2 = p(turn2(j), 2) do i = 1,2 puti = p(i, 1) if(banned(puti,putj,bant)) cycle !p1 = p(turn2(i), 1) !hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) abuf(indexes(puti, putj)) = i_gen indexes(puti, putj) += 1 end do end do end if else if(tip == 0) then !h1 = h(1, ma) !h2 = h(2, ma) do i=1,3 puti = p(i, ma) do j=i+1,4 putj = p(j, ma) if(banned(puti,putj,1)) cycle !i1 = turn2d(1, i, j) !i2 = turn2d(2, i, j) !p1 = p(i1, ma) !p2 = p(i2, ma) !hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) abuf(indexes(puti, putj)) = i_gen indexes(puti, putj) += 1 end do end do else if(tip == 3) then !h1 = h(1, mi) !h2 = h(1, ma) !p1 = p(1, mi) do i=1,3 puti = p(turn3(1,i), ma) putj = p(turn3(2,i), ma) if(banned(puti,putj,1)) cycle !p2 = p(i, ma) !hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2) abuf(indexes(min(puti, putj), max(puti, putj))) = i_gen indexes(min(puti, putj), max(puti, putj)) += 1 end do else ! tip == 4 puti = p(1, sp) putj = p(2, sp) if(.not. banned(puti,putj,1)) then !p1 = p(1, mi) !p2 = p(2, mi) !h1 = h(1, mi) !h2 = h(2, mi) !hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2) abuf(indexes(puti, putj)) = i_gen indexes(puti, putj) += 1 end if end if end if end subroutine get_d1(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp) use bitmasks implicit none integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) integer, intent(inout) :: abuf(*) integer,intent(in) :: i_gen logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) integer(bit_kind) :: det(N_int, 2) integer, intent(inout) :: indexes(0:mo_tot_num, 0:mo_tot_num) integer, intent(in) :: h(0:2,2), p(0:4,2), sp double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num) !double precision, external :: get_phase_bi double precision, external :: mo_bielec_integral logical :: ok logical, allocatable :: lbanned(:,:) integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j integer :: hfix, pfix, h1, h2, p1, p2, ib integer, parameter :: turn2(2) = (/2,1/) integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) integer :: bant integer :: phasemask(2,N_int*bit_kind_size) allocate (lbanned(mo_tot_num, 2)) lbanned = bannedOrb do i=1, p(0,1) lbanned(p(i,1), 1) = .true. end do do i=1, p(0,2) lbanned(p(i,2), 2) = .true. end do ma = 1 if(p(0,2) >= 2) ma = 2 mi = turn2(ma) bant = 1 if(sp == 3) then !move MA if(ma == 2) bant = 2 puti = p(1,mi) hfix = h(1,ma) p1 = p(1,ma) p2 = p(2,ma) if(.not. bannedOrb(puti, mi)) then !tmp_row = 0d0 !do putj=1, hfix-1 ! if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle ! hij = (mo_bielec_integral(p1, p2, putj, hfix)-mo_bielec_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) ! tmp_row(1:N_states,putj) += hij * coefs(1:N_states) !end do !do putj=hfix+1, mo_tot_num ! if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle ! hij = (mo_bielec_integral(p1, p2, hfix, putj)-mo_bielec_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) ! tmp_row(1:N_states,putj) += hij * coefs(1:N_states) !end do if(ma == 1) then !mat(1:N_states,1:mo_tot_num,puti) += tmp_row(1:N_states,1:mo_tot_num) abuf(indexes(0, puti)) = i_gen indexes(0, puti) += 1 !countedOrb(puti, 2) -= 1 else !mat(1:N_states,puti,1:mo_tot_num) += tmp_row(1:N_states,1:mo_tot_num) abuf(indexes(puti, 0)) = i_gen indexes(puti, 0) += 1 !countedOrb(puti, 1) -= 1 end if end if !MOVE MI !pfix = p(1,mi) !tmp_row = 0d0 !tmp_row2 = 0d0 !do puti=1,mo_tot_num ! if(lbanned(puti,mi)) cycle !p1 fixed ! putj = p1 !if(.not. banned(putj,puti,bant)) then ! hij = mo_bielec_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix) ! tmp_row(:,puti) += hij * coefs(:) !end if ! putj = p2 !if(.not. banned(putj,puti,bant)) then ! hij = mo_bielec_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix) ! tmp_row2(:,puti) += hij * coefs(:) !end if !end do if(mi == 1) then if(.not. bannedOrb(p1, 2)) then abuf(indexes(0,p1)) = i_gen indexes(0,p1) += 1 end if if(.not. bannedOrb(p2, 2)) then abuf(indexes(0,p2)) = i_gen indexes(0,p2) += 1 end if else if(.not. bannedOrb(p1, 1)) then abuf(indexes(p1,0)) = i_gen indexes(p1,0) += 1 end if if(.not. bannedOrb(p2, 1)) then abuf(indexes(p2,0)) = i_gen indexes(p2,0) += 1 end if end if else if(p(0,ma) == 3) then do i=1,3 !hfix = h(1,ma) puti = p(i, ma) !p1 = p(turn3(1,i), ma) !p2 = p(turn3(2,i), ma) !tmp_row = 0d0 !do putj=1,hfix-1 ! if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle ! hij = (mo_bielec_integral(p1, p2, putj, hfix)-mo_bielec_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) ! tmp_row(:,putj) += hij * coefs(:) !end do !do putj=hfix+1,mo_tot_num ! if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle ! hij = (mo_bielec_integral(p1, p2, hfix, putj)-mo_bielec_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) ! tmp_row(:,putj) += hij * coefs(:) !end do !mat(:, :puti-1, puti) += tmp_row(:,:puti-1) !mat(:, puti, puti:) += tmp_row(:,puti:) if(.not. bannedOrb(puti, sp)) then if(sp == 1) then abuf(indexes(puti, 0)) = i_gen indexes(puti, 0) += 1 else abuf(indexes(0, puti)) = i_gen indexes(0, puti) += 1 end if end if end do else !hfix = h(1,mi) !pfix = p(1,mi) p1 = p(1,ma) p2 = p(2,ma) !tmp_row = 0d0 !tmp_row2 = 0d0 !do puti=1,mo_tot_num ! if(lbanned(puti,ma)) cycle ! putj = p2 !if(.not. banned(puti,putj,1)) then ! hij = mo_bielec_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1) ! tmp_row(:,puti) += hij * coefs(:) !end if ! putj = p1 !if(.not. banned(puti,putj,1)) then ! hij = mo_bielec_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2) ! tmp_row2(:,puti) += hij * coefs(:) !end if !end do if(.not. bannedOrb(p2, sp)) then if(sp == 1) then abuf(indexes(p2, 0)) = i_gen indexes(p2, 0) += 1 else abuf(indexes(0, p2)) = i_gen indexes(0, p2) += 1 end if end if if(.not. bannedOrb(p1, sp)) then if(sp == 1) then abuf(indexes(p1, 0)) = i_gen indexes(p1, 0) += 1 else abuf(indexes(0, p1)) = i_gen indexes(0, p1) += 1 end if end if end if end if !! MONO ! if(sp == 3) then ! s1 = 1 ! s2 = 2 ! else ! s1 = sp ! s2 = sp ! end if ! ! do i1=1,p(0,s1) ! ib = 1 ! if(s1 == s2) ib = i1+1 ! do i2=ib,p(0,s2) ! p1 = p(i1,s1) ! p2 = p(i2,s2) ! if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle ! call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) ! call i_h_j(gen, det, N_int, hij) ! !mat(:, p1, p2) += coefs(:) * hij ! !!!!!!!! DUPLICTATE counted(p1, p2) !!!!!!!!!!!!!!!!!!!! ! end do ! end do end subroutine past_d1(bannedOrb, p) use bitmasks implicit none logical, intent(inout) :: bannedOrb(mo_tot_num, 2) integer, intent(in) :: p(0:4, 2) integer :: i,s do s = 1, 2 do i = 1, p(0, s) bannedOrb(p(i, s), s) = .true. end do end do end subroutine past_d2(banned, p, sp) use bitmasks implicit none logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) integer, intent(in) :: p(0:4, 2), sp integer :: i,j if(sp == 3) then do i=1,p(0,1) do j=1,p(0,2) banned(p(i,1), p(j,2)) = .true. end do end do else do i=1,p(0, sp) do j=1,i-1 banned(p(j,sp), p(i,sp)) = .true. banned(p(i,sp), p(j,sp)) = .true. end do end do end if end subroutine count_d1(countedOrb, p) use bitmasks implicit none integer, intent(inout) :: countedOrb(mo_tot_num, 2) integer, intent(in) :: p(0:4, 2) integer :: i,s do s = 1, 2 do i = 1, p(0, s) countedOrb(p(i, s), s) += 1 end do end do end subroutine count_d2(counted, p, sp) use bitmasks implicit none integer, intent(inout) :: counted(mo_tot_num, mo_tot_num) integer, intent(in) :: p(0:4, 2), sp integer :: i,j if(sp == 3) then do i=1,p(0,1) do j=1,p(0,2) counted(p(i,1), p(j,2)) += 1 end do end do else do i=1,p(0, sp) do j=1,i-1 counted(p(j,sp), p(i,sp)) += 1 end do end do end if end subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting) use bitmasks implicit none integer, intent(in) :: i_gen, N integer, intent(in) :: interesting(0:N) integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) logical, intent(out) :: fullMatch integer :: i, j, na, nb, list(3) integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) fullMatch = .false. do i=1,N_int negMask(i,1) = not(mask(i,1)) negMask(i,2) = not(mask(i,2)) end do genl : do i=1, N do j=1, N_int if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl end do if(interesting(i) < i_gen) then fullMatch = .true. return end if do j=1, N_int myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) end do call bitstring_to_list_in_selection(myMask(1,1), list(1), na, N_int) call bitstring_to_list_in_selection(myMask(1,2), list(na+1), nb, N_int) banned(list(1), list(2)) = .true. end do genl end subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint) use bitmasks implicit none BEGIN_DOC ! Gives the inidices(+1) of the bits set to 1 in the bit string END_DOC integer, intent(in) :: Nint integer(bit_kind), intent(in) :: string(Nint) integer, intent(out) :: list(Nint*bit_kind_size) integer, intent(out) :: n_elements integer :: i, ishift integer(bit_kind) :: l n_elements = 0 ishift = 2 do i=1,Nint l = string(i) do while (l /= 0_bit_kind) n_elements = n_elements+1 list(n_elements) = ishift+popcnt(l-1_bit_kind) - popcnt(l) l = iand(l,l-1_bit_kind) enddo ishift = ishift + bit_kind_size enddo end