subroutine create_selection_buffer(N, size_in, res) use selection_types implicit none BEGIN_DOC ! Allocates the memory for a selection buffer. ! The arrays have dimension size_in and the maximum number of elements is N END_DOC integer, intent(in) :: N, size_in type(selection_buffer), intent(out) :: res integer :: siz siz = max(size_in,1) double precision :: rss double precision, external :: memory_of_double rss = memory_of_double(siz)*(N_int*2+1) call check_mem(rss,irp_here) allocate(res%det(N_int, 2, siz), res%val(siz)) res%val(:) = 0d0 res%det(:,:,:) = 0_8 res%N = N res%mini = 0d0 res%cur = 0 end subroutine subroutine delete_selection_buffer(b) use selection_types implicit none type(selection_buffer), intent(inout) :: b if (associated(b%det)) then deallocate(b%det) endif if (associated(b%val)) then deallocate(b%val) endif NULLIFY(b%det) NULLIFY(b%val) b%cur = 0 b%mini = 0.d0 b%N = 0 end subroutine add_to_selection_buffer(b, det, val) use selection_types implicit none type(selection_buffer), intent(inout) :: b integer(bit_kind), intent(in) :: det(N_int, 2) double precision, intent(in) :: val integer :: i if(b%N > 0 .and. val <= b%mini) then b%cur += 1 b%det(1:N_int,1:2,b%cur) = det(1:N_int,1:2) b%val(b%cur) = val if(b%cur == size(b%val)) then call sort_selection_buffer(b) end if end if end subroutine subroutine merge_selection_buffers(b1, b2) use selection_types implicit none BEGIN_DOC ! Merges the selection buffers b1 and b2 into b2 END_DOC type(selection_buffer), intent(inout) :: b1 type(selection_buffer), intent(inout) :: b2 integer(bit_kind), pointer :: detmp(:,:,:) double precision, pointer :: val(:) integer :: i, i1, i2, k, nmwen, sze if (b1%cur == 0) return do while (b1%val(b1%cur) > b2%mini) b1%cur = b1%cur-1 if (b1%cur == 0) then return endif enddo nmwen = min(b1%N, b1%cur+b2%cur) double precision :: rss double precision, external :: memory_of_double sze = max(size(b1%val), size(b2%val)) rss = memory_of_double(sze) + 2*N_int*memory_of_double(sze) call check_mem(rss,irp_here) allocate(val(sze), detmp(N_int, 2, sze)) i1=1 i2=1 do i=1,nmwen if ( (i1 > b1%cur).and.(i2 > b2%cur) ) then exit else if (i1 > b1%cur) then val(i) = b2%val(i2) detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2) detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2) i2=i2+1 else if (i2 > b2%cur) then val(i) = b1%val(i1) detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1) detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1) i1=i1+1 else if (b1%val(i1) <= b2%val(i2)) then val(i) = b1%val(i1) detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1) detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1) i1=i1+1 else val(i) = b2%val(i2) detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2) detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2) i2=i2+1 endif endif enddo deallocate(b2%det, b2%val) do i=nmwen+1,b2%N val(i) = 0.d0 detmp(1:N_int,1:2,i) = 0_bit_kind enddo b2%det => detmp b2%val => val b2%mini = min(b2%mini,b2%val(b2%N)) b2%cur = nmwen end subroutine sort_selection_buffer(b) use selection_types implicit none type(selection_buffer), intent(inout) :: b integer, allocatable :: iorder(:) integer(bit_kind), pointer :: detmp(:,:,:) integer :: i, nmwen logical, external :: detEq if (b%N == 0 .or. b%cur == 0) return nmwen = min(b%N, b%cur) double precision :: rss double precision, external :: memory_of_double, memory_of_int rss = memory_of_int(b%cur) + 2*N_int*memory_of_double(size(b%det,3)) call check_mem(rss,irp_here) allocate(iorder(b%cur), detmp(N_int, 2, size(b%det,3))) do i=1,b%cur iorder(i) = i end do call dsort(b%val, iorder, b%cur) do i=1, nmwen detmp(1:N_int,1,i) = b%det(1:N_int,1,iorder(i)) detmp(1:N_int,2,i) = b%det(1:N_int,2,iorder(i)) end do deallocate(b%det,iorder) b%det => detmp b%mini = min(b%mini,b%val(b%N)) b%cur = nmwen end subroutine subroutine make_selection_buffer_s2(b) use selection_types type(selection_buffer), intent(inout) :: b integer(bit_kind), allocatable :: o(:,:,:) double precision, allocatable :: val(:) integer :: n_d integer :: i,k,sze,n_alpha,j,n logical :: dup ! Sort integer, allocatable :: iorder(:) integer*8, allocatable :: bit_tmp(:) integer*8, external :: occ_pattern_search_key integer(bit_kind), allocatable :: tmp_array(:,:,:) logical, allocatable :: duplicate(:) n_d = b%cur double precision :: rss double precision, external :: memory_of_double rss = (4*N_int+4)*memory_of_double(n_d) call check_mem(rss,irp_here) allocate(o(N_int,2,n_d), iorder(n_d), duplicate(n_d), bit_tmp(n_d), & tmp_array(N_int,2,n_d), val(n_d) ) do i=1,n_d do k=1,N_int o(k,1,i) = ieor(b%det(k,1,i), b%det(k,2,i)) o(k,2,i) = iand(b%det(k,1,i), b%det(k,2,i)) enddo iorder(i) = i bit_tmp(i) = occ_pattern_search_key(o(1,1,i),N_int) enddo deallocate(b%det) print*,'n_d = ',n_d call i8sort(bit_tmp,iorder,n_d) do i=1,n_d do k=1,N_int tmp_array(k,1,i) = o(k,1,iorder(i)) tmp_array(k,2,i) = o(k,2,iorder(i)) enddo val(i) = b%val(iorder(i)) duplicate(i) = .False. enddo ! Find duplicates do i=1,n_d-1 if (duplicate(i)) then cycle endif j = i+1 do while (bit_tmp(j)==bit_tmp(i)) if (duplicate(j)) then j+=1 if (j>n_d) then exit endif cycle endif dup = .True. do k=1,N_int if ( (tmp_array(k,1,i) /= tmp_array(k,1,j)) & .or. (tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then dup = .False. exit endif enddo if (dup) then val(i) = max(val(i), val(j)) duplicate(j) = .True. endif j+=1 if (j>n_d) then exit endif enddo enddo deallocate (b%val) ! Copy filtered result integer :: n_p n_p=0 do i=1,n_d if (duplicate(i)) then cycle endif n_p = n_p + 1 do k=1,N_int o(k,1,n_p) = tmp_array(k,1,i) o(k,2,n_p) = tmp_array(k,2,i) enddo val(n_p) = val(i) enddo ! Sort by importance do i=1,n_p iorder(i) = i end do call dsort(val,iorder,n_p) do i=1,n_p do k=1,N_int tmp_array(k,1,i) = o(k,1,iorder(i)) tmp_array(k,2,i) = o(k,2,iorder(i)) enddo enddo do i=1,n_p do k=1,N_int o(k,1,i) = tmp_array(k,1,i) o(k,2,i) = tmp_array(k,2,i) enddo enddo ! Create determinants n_d = 0 do i=1,n_p call occ_pattern_to_dets_size(o(1,1,i),sze,elec_alpha_num,N_int) n_d = n_d + sze if (n_d > b%cur) then ! if (n_d - b%cur > b%cur - n_d + sze) then ! n_d = n_d - sze ! endif exit endif enddo rss = (4*N_int+2)*memory_of_double(n_d) call check_mem(rss,irp_here) allocate(b%det(N_int,2,2*n_d), b%val(2*n_d)) k=1 do i=1,n_p n=n_d call occ_pattern_to_dets_size(o(1,1,i),n,elec_alpha_num,N_int) call occ_pattern_to_dets(o(1,1,i),b%det(1,1,k),n,elec_alpha_num,N_int) do j=k,k+n-1 b%val(j) = val(i) enddo k = k+n if (k > n_d) exit enddo deallocate(o) b%cur = n_d b%N = n_d end subroutine remove_duplicates_in_selection_buffer(b) use selection_types type(selection_buffer), intent(inout) :: b integer(bit_kind), allocatable :: o(:,:,:) double precision, allocatable :: val(:) integer :: n_d integer :: i,k,sze,n_alpha,j,n logical :: dup ! Sort integer, allocatable :: iorder(:) integer*8, allocatable :: bit_tmp(:) integer*8, external :: det_search_key integer(bit_kind), allocatable :: tmp_array(:,:,:) logical, allocatable :: duplicate(:) n_d = b%cur logical :: found_duplicates double precision :: rss double precision, external :: memory_of_double rss = (4*N_int+4)*memory_of_double(n_d) call check_mem(rss,irp_here) found_duplicates = .False. allocate(iorder(n_d), duplicate(n_d), bit_tmp(n_d), & tmp_array(N_int,2,n_d), val(n_d) ) do i=1,n_d iorder(i) = i bit_tmp(i) = det_search_key(b%det(1,1,i),N_int) enddo call i8sort(bit_tmp,iorder,n_d) do i=1,n_d do k=1,N_int tmp_array(k,1,i) = b%det(k,1,iorder(i)) tmp_array(k,2,i) = b%det(k,2,iorder(i)) enddo val(i) = b%val(iorder(i)) duplicate(i) = .False. enddo ! Find duplicates do i=1,n_d-1 if (duplicate(i)) then cycle endif j = i+1 do while (bit_tmp(j)==bit_tmp(i)) if (duplicate(j)) then j+=1 if (j>n_d) then exit endif cycle endif dup = .True. do k=1,N_int if ( (tmp_array(k,1,i) /= tmp_array(k,1,j)) & .or. (tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then dup = .False. exit endif enddo if (dup) then duplicate(j) = .True. found_duplicates = .True. endif j+=1 if (j>n_d) then exit endif enddo enddo if (found_duplicates) then ! Copy filtered result integer :: n_p n_p=0 do i=1,n_d if (duplicate(i)) then cycle endif n_p = n_p + 1 do k=1,N_int b%det(k,1,n_p) = tmp_array(k,1,i) b%det(k,2,n_p) = tmp_array(k,2,i) enddo val(n_p) = val(i) enddo b%cur=n_p b%N=n_p endif end