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dav_double_dress_ext_rout.irp.f
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src/dav_general_mat/dav_double_dress_ext_rout.irp.f
Normal file
520
src/dav_general_mat/dav_double_dress_ext_rout.irp.f
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@ -0,0 +1,520 @@
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subroutine dav_double_dressed(u_in,H_jj,Dress_jj,Dressing_vec,idx_dress,energies,sze,N_st,N_st_diag,converged,hcalc)
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use mmap_module
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BEGIN_DOC
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! Generic Davidson diagonalization with TWO DRESSING VECTORS
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!
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! Dress_jj : DIAGONAL DRESSING of the Hamiltonian
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!
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! Dressing_vec : COLUMN / LINE DRESSING VECTOR
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!
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! idx_dress : position of the basis function used to use the Dressing_vec (usually the largest coeff)
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!
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! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
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!
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! u_in : guess coefficients on the various states. Overwritten on exit
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!
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! sze : leftmost dimension of u_in
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!
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! sze : Number of determinants
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!
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! N_st : Number of eigenstates
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!
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! N_st_diag : Number of states in which H is diagonalized. Assumed > sze
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!
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! Initial guess vectors are not necessarily orthonormal
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!
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! hcalc subroutine to compute W = H U (see routine hcalc_template for template of input/output)
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END_DOC
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implicit none
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integer, intent(in) :: sze, N_st, N_st_diag, idx_dress
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double precision, intent(in) :: H_jj(sze),Dress_jj(sze),Dressing_vec(sze,N_st)
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double precision, intent(inout) :: u_in(sze,N_st_diag)
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double precision, intent(out) :: energies(N_st_diag)
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logical, intent(out) :: converged
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external hcalc
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double precision, allocatable :: H_jj_tmp(:)
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ASSERT (N_st > 0)
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ASSERT (sze > 0)
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allocate(H_jj_tmp(sze))
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do i=1,sze
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H_jj_tmp(i) = H_jj(i) + Dress_jj(i)
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enddo
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do k=1,N_st
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do i=1,sze
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H_jj_tmp(i) += u_in(i,k) * Dressing_vec(i,k)
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enddo
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enddo
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integer :: iter
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integer :: i,j,k,l,m
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double precision, external :: u_dot_v, u_dot_u
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integer :: k_pairs, kl
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integer :: iter2, itertot
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double precision, allocatable :: y(:,:), h(:,:), lambda(:)
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double precision, allocatable :: s_tmp(:,:)
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double precision, allocatable :: residual_norm(:),inv_c_idx_dress_vec(:)
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character*(16384) :: write_buffer
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double precision :: to_print(2,N_st),inv_c_idx_dress
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double precision :: cpu, wall
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integer :: shift, shift2, itermax, istate
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double precision :: r1, r2, alpha
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logical :: state_ok(N_st_diag*davidson_sze_max)
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integer :: nproc_target
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integer :: order(N_st_diag)
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double precision :: cmax
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double precision, allocatable :: U(:,:), overlap(:,:)
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double precision, pointer :: W(:,:)
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logical :: disk_based
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double precision :: energy_shift(N_st_diag*davidson_sze_max)
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allocate(inv_c_idx_dress_vec(N_st))
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inv_c_idx_dress = 1.d0/u_in(idx_dress,1)
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do i = 1, N_st
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inv_c_idx_dress_vec(i) = 1.d0/u_in(idx_dress,i)
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enddo
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include 'constants.include.F'
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integer :: N_st_diag_in
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N_st_diag_in = N_st_diag
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda
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if (N_st_diag_in*3 > sze) then
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print *, 'error in Davidson :'
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print *, 'Increase n_det_max_full to ', N_st_diag_in*3
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stop -1
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endif
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itermax = max(2,min(davidson_sze_max, sze/N_st_diag_in))+1
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itertot = 0
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if (state_following) then
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allocate(overlap(N_st_diag_in*itermax, N_st_diag_in*itermax))
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else
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allocate(overlap(1,1)) ! avoid 'if' for deallocate
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endif
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overlap = 0.d0
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call write_time(6)
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write(6,'(A)') ''
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write(6,'(A)') 'Davidson Diagonalization'
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write(6,'(A)') '------------------------'
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write(6,'(A)') ''
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! Find max number of cores to fit in memory
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! -----------------------------------------
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nproc_target = nproc
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double precision :: rss
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integer :: maxab
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maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
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m=1
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disk_based = .False.
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call resident_memory(rss)
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do
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r1 = 8.d0 * &! bytes
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( dble(sze)*(N_st_diag_in*itermax) &! U
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+ 1.0d0*dble(sze*m)*(N_st_diag_in*itermax) &! W
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+ 3.0d0*(N_st_diag_in*itermax)**2 &! h,y,s_tmp
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+ 1.d0*(N_st_diag_in*itermax) &! lambda
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+ 1.d0*(N_st_diag_in) &! residual_norm
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! In H_u_0_nstates_zmq
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+ 2.d0*(N_st_diag_in*N_det) &! u_t, v_t, on collector
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+ 2.d0*(N_st_diag_in*N_det) &! u_t, v_t, on slave
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+ 0.5d0*maxab &! idx0 in H_u_0_nstates_openmp_work_*
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+ nproc_target * &! In OMP section
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( 1.d0*(N_int*maxab) &! buffer
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+ 3.5d0*(maxab) ) &! singles_a, singles_b, doubles, idx
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) / 1024.d0**3
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if (nproc_target == 0) then
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call check_mem(r1,irp_here)
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nproc_target = 1
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exit
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endif
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if (r1+rss < qp_max_mem) then
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exit
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endif
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if (itermax > 4) then
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itermax = itermax - 1
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else if (m==1.and.disk_based_davidson) then
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m=0
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disk_based = .True.
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itermax = 6
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else
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nproc_target = nproc_target - 1
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endif
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enddo
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nthreads_davidson = nproc_target
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TOUCH nthreads_davidson
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call write_int(6,N_st,'Number of states')
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call write_int(6,N_st_diag_in,'Number of states in diagonalization')
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call write_int(6,sze,'Number of basis functions ')
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call write_int(6,nproc_target,'Number of threads for diagonalization')
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call write_double(6, r1, 'Memory(Gb)')
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if (disk_based) then
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print *, 'Using swap space to reduce RAM'
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endif
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!---------------
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write(6,'(A)') ''
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write_buffer = '====='
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do i=1,N_st
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write_buffer = trim(write_buffer)//' ================ ==========='
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enddo
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write(6,'(A)') write_buffer(1:6+41*N_st)
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write_buffer = 'Iter'
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do i=1,N_st
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write_buffer = trim(write_buffer)//' Energy Residual '
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enddo
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write(6,'(A)') write_buffer(1:6+41*N_st)
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write_buffer = '====='
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do i=1,N_st
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write_buffer = trim(write_buffer)//' ================ ==========='
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enddo
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write(6,'(A)') write_buffer(1:6+41*N_st)
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allocate(W(sze,N_st_diag_in*itermax))
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allocate( &
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! Large
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U(sze,N_st_diag_in*itermax), &
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! Small
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h(N_st_diag_in*itermax,N_st_diag_in*itermax), &
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y(N_st_diag_in*itermax,N_st_diag_in*itermax), &
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s_tmp(N_st_diag_in*itermax,N_st_diag_in*itermax), &
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residual_norm(N_st_diag_in), &
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lambda(N_st_diag_in*itermax))
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h = 0.d0
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U = 0.d0
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y = 0.d0
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s_tmp = 0.d0
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ASSERT (N_st > 0)
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ASSERT (N_st_diag_in >= N_st)
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ASSERT (sze > 0)
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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! Davidson iterations
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! ===================
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converged = .False.
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do k=N_st+1,N_st_diag_in
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do i=1,sze
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call random_number(r1)
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call random_number(r2)
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r1 = dsqrt(-2.d0*dlog(r1))
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r2 = dtwo_pi*r2
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u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
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enddo
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u_in(k,k) = u_in(k,k) + 10.d0
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enddo
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do k=1,N_st_diag_in
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call normalize(u_in(1,k),sze)
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enddo
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do k=1,N_st_diag_in
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do i=1,sze
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U(i,k) = u_in(i,k)
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enddo
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enddo
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do while (.not.converged)
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itertot = itertot+1
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if (itertot == 8) then
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exit
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endif
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do iter=1,itermax-1
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shift = N_st_diag_in*(iter-1)
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shift2 = N_st_diag_in*iter
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if ((iter > 1).or.(itertot == 1)) then
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! Compute |W_k> = \sum_i |i><i|H|u_k>
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! -----------------------------------
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call hcalc(W(1,shift+1),U(1,shift+1),N_st_diag_in,sze)
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! Compute then the DIAGONAL PART OF THE DRESSING
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! <i|W_k> += Dress_jj(i) * <i|U>
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call dressing_diag_uv(W(1,shift+1),U(1,shift+1),Dress_jj,N_st_diag_in,sze)
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else
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! Already computed in update below
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continue
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endif
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if (N_st == 1) then
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l = idx_dress
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double precision :: f
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f = inv_c_idx_dress
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do istate=1,N_st_diag_in
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do i=1,sze
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W(i,shift+istate) += Dressing_vec(i,1) *f * U(l,shift+istate)
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W(l,shift+istate) += Dressing_vec(i,1) *f * U(i,shift+istate)
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enddo
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enddo
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else
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print*,'dav_double_dressed routine not yet implemented for N_st > 1'
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!
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! call dgemm('T','N', N_st, N_st_diag_in, sze, 1.d0, &
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! psi_coef, size(psi_coef,1), &
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! U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
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!
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! call dgemm('N','N', sze, N_st_diag_in, N_st, 1.0d0, &
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! Dressing_vec, size(Dressing_vec,1), s_tmp, size(s_tmp,1), &
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! 1.d0, W(1,shift+1), size(W,1))
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!
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!
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! call dgemm('T','N', N_st, N_st_diag_in, sze, 1.d0, &
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! Dressing_vec, size(Dressing_vec,1), &
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! U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
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!
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! call dgemm('N','N', sze, N_st_diag_in, N_st, 1.0d0, &
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! psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
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! 1.d0, W(1,shift+1), size(W,1))
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!
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endif
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! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
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! -------------------------------------------
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call dgemm('T','N', shift2, shift2, sze, &
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1.d0, U, size(U,1), W, size(W,1), &
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0.d0, h, size(h,1))
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call dgemm('T','N', shift2, shift2, sze, &
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1.d0, U, size(U,1), U, size(U,1), &
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0.d0, s_tmp, size(s_tmp,1))
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! Diagonalize h
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! ---------------
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integer :: lwork, info
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double precision, allocatable :: work(:)
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y = h
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lwork = -1
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allocate(work(1))
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call dsygv(1,'V','U',shift2,y,size(y,1), &
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s_tmp,size(s_tmp,1), lambda, work,lwork,info)
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lwork = int(work(1))
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deallocate(work)
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allocate(work(lwork))
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call dsygv(1,'V','U',shift2,y,size(y,1), &
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s_tmp,size(s_tmp,1), lambda, work,lwork,info)
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deallocate(work)
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if (info /= 0) then
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stop 'DSYGV Diagonalization failed'
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endif
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! Compute Energy for each eigenvector
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! -----------------------------------
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call dgemm('N','N',shift2,shift2,shift2, &
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1.d0, h, size(h,1), y, size(y,1), &
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0.d0, s_tmp, size(s_tmp,1))
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call dgemm('T','N',shift2,shift2,shift2, &
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1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
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0.d0, h, size(h,1))
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do k=1,shift2
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lambda(k) = h(k,k)
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enddo
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if (state_following) then
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overlap = -1.d0
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do k=1,shift2
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do i=1,shift2
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overlap(k,i) = dabs(y(k,i))
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enddo
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enddo
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do k=1,N_st
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cmax = -1.d0
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do i=1,N_st
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if (overlap(i,k) > cmax) then
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cmax = overlap(i,k)
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order(k) = i
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endif
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enddo
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do i=1,N_st_diag_in
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overlap(order(k),i) = -1.d0
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enddo
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enddo
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overlap = y
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do k=1,N_st
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l = order(k)
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if (k /= l) then
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y(1:shift2,k) = overlap(1:shift2,l)
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endif
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enddo
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do k=1,N_st
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overlap(k,1) = lambda(k)
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enddo
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endif
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! Express eigenvectors of h in the determinant basis
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! --------------------------------------------------
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call dgemm('N','N', sze, N_st_diag_in, shift2, &
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1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1))
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call dgemm('N','N', sze, N_st_diag_in, shift2, &
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1.d0, W, size(W,1), y, size(y,1), 0.d0, W(1,shift2+1), size(W,1))
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! Compute residual vector and davidson step
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! -----------------------------------------
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
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do k=1,N_st_diag_in
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do i=1,sze
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U(i,shift2+k) = &
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(lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
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/max(H_jj_tmp(i) - lambda (k),1.d-2)
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enddo
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if (k <= N_st) then
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residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
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to_print(1,k) = lambda(k)
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to_print(2,k) = residual_norm(k)
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endif
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enddo
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!$OMP END PARALLEL DO
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if ((itertot>1).and.(iter == 1)) then
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!don't print
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continue
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else
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write(*,'(1X,I3,1X,100(1X,F16.10,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
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endif
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! Check convergence
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if (iter > 1) then
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converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson
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endif
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do k=1,N_st
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if (residual_norm(k) > 1.d8) then
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print *, 'Davidson failed'
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stop -1
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endif
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enddo
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if (converged) then
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exit
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endif
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logical, external :: qp_stop
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if (qp_stop()) then
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converged = .True.
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exit
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endif
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enddo
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! Re-contract U and update W
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! --------------------------------
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call dgemm('N','N', sze, N_st_diag_in, shift2, 1.d0, &
|
||||
W, size(W,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
|
||||
do k=1,N_st_diag_in
|
||||
do i=1,sze
|
||||
W(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call dgemm('N','N', sze, N_st_diag_in, shift2, 1.d0, &
|
||||
U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
|
||||
|
||||
do k=1,N_st_diag_in
|
||||
do i=1,sze
|
||||
U(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
|
||||
call nullify_small_elements(sze,N_st_diag_in,U,size(U,1),threshold_davidson_pt2)
|
||||
do k=1,N_st_diag_in
|
||||
do i=1,sze
|
||||
u_in(i,k) = U(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do k=1,N_st_diag_in
|
||||
energies(k) = lambda(k)
|
||||
enddo
|
||||
write_buffer = '======'
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||
enddo
|
||||
write(6,'(A)') trim(write_buffer)
|
||||
write(6,'(A)') ''
|
||||
call write_time(6)
|
||||
|
||||
deallocate(W)
|
||||
|
||||
deallocate ( &
|
||||
residual_norm, &
|
||||
U, overlap, &
|
||||
h, y, s_tmp, &
|
||||
lambda &
|
||||
)
|
||||
FREE nthreads_davidson
|
||||
end
|
||||
|
||||
|
||||
subroutine dressing_diag_uv(v,u,dress_diag,N_st,sze)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Routine that computes the diagonal part of the dressing
|
||||
!
|
||||
! v(i) += u(i) * dress_diag(i)
|
||||
!
|
||||
! !!!!!!!! WARNING !!!!!!!! the vector v is not initialized
|
||||
!
|
||||
! !!!!!!!! SO MAKE SURE THERE ARE SOME MEANINGFUL VALUES IN THERE
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
double precision, intent(in) :: u(sze,N_st),dress_diag(sze)
|
||||
double precision, intent(inout) :: v(sze,N_st)
|
||||
integer :: i,istate
|
||||
do istate = 1, N_st
|
||||
do i = 1, sze
|
||||
v(i,istate) += dress_diag(i) * u(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
@ -3,7 +3,7 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,sze,N_st,N_st_diag_in,co
|
||||
use mmap_module
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
! Generic Davidson diagonalization
|
||||
!
|
||||
! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
!
|
||||
|
@ -38,7 +38,15 @@ BEGIN_TEMPLATE
|
||||
$type,intent(inout) :: x(isize)
|
||||
integer,intent(inout) :: iorder(isize)
|
||||
integer, external :: omp_get_num_threads
|
||||
call rec_$X_quicksort(x,iorder,isize,1,isize,nproc)
|
||||
if (omp_get_num_threads() == 1) then
|
||||
!$OMP PARALLEL DEFAULT(SHARED)
|
||||
!$OMP SINGLE
|
||||
call rec_$X_quicksort(x,iorder,isize,1,isize,nproc)
|
||||
!$OMP END SINGLE
|
||||
!$OMP END PARALLEL
|
||||
else
|
||||
call rec_$X_quicksort(x,iorder,isize,1,isize,nproc)
|
||||
endif
|
||||
end
|
||||
|
||||
recursive subroutine rec_$X_quicksort(x, iorder, isize, first, last, level)
|
||||
@ -49,7 +57,7 @@ BEGIN_TEMPLATE
|
||||
$type :: c, tmp
|
||||
integer :: itmp
|
||||
integer :: i, j
|
||||
|
||||
|
||||
if(isize<2)return
|
||||
|
||||
c = x( shiftr(first+last,1) )
|
||||
@ -81,11 +89,16 @@ BEGIN_TEMPLATE
|
||||
endif
|
||||
else
|
||||
if (first < i-1) then
|
||||
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(isize,first,i,level)
|
||||
call rec_$X_quicksort(x, iorder, isize, first, i-1,level/2)
|
||||
!$OMP END TASK
|
||||
endif
|
||||
if (j+1 < last) then
|
||||
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(isize,last,j,level)
|
||||
call rec_$X_quicksort(x, iorder, isize, j+1, last,level/2)
|
||||
!$OMP END TASK
|
||||
endif
|
||||
!$OMP TASKWAIT
|
||||
endif
|
||||
end
|
||||
|
||||
@ -249,60 +262,7 @@ SUBST [ X, type ]
|
||||
i2 ; integer*2 ;;
|
||||
END_TEMPLATE
|
||||
|
||||
|
||||
!---------------------- INTEL
|
||||
IRP_IF INTEL
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
subroutine $Xsort(x,iorder,isize)
|
||||
use intel
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Sort array x(isize).
|
||||
! iorder in input should be (1,2,3,...,isize), and in output
|
||||
! contains the new order of the elements.
|
||||
END_DOC
|
||||
integer,intent(in) :: isize
|
||||
$type,intent(inout) :: x(isize)
|
||||
integer,intent(inout) :: iorder(isize)
|
||||
integer :: n
|
||||
character, allocatable :: tmp(:)
|
||||
if (isize < 2) return
|
||||
call ippsSortRadixIndexGetBufferSize(isize, $ippsz, n)
|
||||
allocate(tmp(n))
|
||||
call ippsSortRadixIndexAscend_$ityp(x, $n, iorder, isize, tmp)
|
||||
deallocate(tmp)
|
||||
iorder(1:isize) = iorder(1:isize)+1
|
||||
call $Xset_order(x,iorder,isize)
|
||||
end
|
||||
|
||||
subroutine $Xsort_noidx(x,isize)
|
||||
use intel
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Sort array x(isize).
|
||||
! iorder in input should be (1,2,3,...,isize), and in output
|
||||
! contains the new order of the elements.
|
||||
END_DOC
|
||||
integer,intent(in) :: isize
|
||||
$type,intent(inout) :: x(isize)
|
||||
integer :: n
|
||||
character, allocatable :: tmp(:)
|
||||
if (isize < 2) return
|
||||
call ippsSortRadixIndexGetBufferSize(isize, $ippsz, n)
|
||||
allocate(tmp(n))
|
||||
call ippsSortRadixAscend_$ityp_I(x, isize, tmp)
|
||||
deallocate(tmp)
|
||||
end
|
||||
|
||||
SUBST [ X, type, ityp, n, ippsz ]
|
||||
; real ; 32f ; 4 ; 13 ;;
|
||||
i ; integer ; 32s ; 4 ; 11 ;;
|
||||
i2 ; integer*2 ; 16s ; 2 ; 7 ;;
|
||||
END_TEMPLATE
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
subroutine $Xsort(x,iorder,isize)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -329,12 +289,12 @@ BEGIN_TEMPLATE
|
||||
endif
|
||||
end subroutine $Xsort
|
||||
|
||||
SUBST [ X, type ]
|
||||
d ; double precision ;;
|
||||
SUBST [ X, type, Y ]
|
||||
; real ; i ;;
|
||||
d ; double precision ; i8 ;;
|
||||
END_TEMPLATE
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
subroutine $Xsort(x,iorder,isize)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -346,112 +306,8 @@ BEGIN_TEMPLATE
|
||||
$type,intent(inout) :: x(isize)
|
||||
integer,intent(inout) :: iorder(isize)
|
||||
integer :: n
|
||||
if (isize < 2) then
|
||||
return
|
||||
endif
|
||||
call sorted_$Xnumber(x,isize,n)
|
||||
if (isize == n) then
|
||||
return
|
||||
endif
|
||||
if ( isize < 32) then
|
||||
call insertion_$Xsort(x,iorder,isize)
|
||||
else
|
||||
call $Xradix_sort(x,iorder,isize,-1)
|
||||
endif
|
||||
end subroutine $Xsort
|
||||
|
||||
SUBST [ X, type ]
|
||||
i8 ; integer*8 ;;
|
||||
END_TEMPLATE
|
||||
|
||||
!---------------------- END INTEL
|
||||
IRP_ELSE
|
||||
!---------------------- NON-INTEL
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
subroutine $Xsort_noidx(x,isize)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Sort array x(isize).
|
||||
END_DOC
|
||||
integer,intent(in) :: isize
|
||||
$type,intent(inout) :: x(isize)
|
||||
integer, allocatable :: iorder(:)
|
||||
integer :: i
|
||||
allocate(iorder(isize))
|
||||
do i=1,isize
|
||||
iorder(i)=i
|
||||
enddo
|
||||
call $Xsort(x,iorder,isize)
|
||||
deallocate(iorder)
|
||||
end subroutine $Xsort_noidx
|
||||
|
||||
SUBST [ X, type ]
|
||||
; real ;;
|
||||
d ; double precision ;;
|
||||
i ; integer ;;
|
||||
i8 ; integer*8 ;;
|
||||
i2 ; integer*2 ;;
|
||||
END_TEMPLATE
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
subroutine $Xsort(x,iorder,isize)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Sort array x(isize).
|
||||
! iorder in input should be (1,2,3,...,isize), and in output
|
||||
! contains the new order of the elements.
|
||||
END_DOC
|
||||
integer,intent(in) :: isize
|
||||
$type,intent(inout) :: x(isize)
|
||||
integer,intent(inout) :: iorder(isize)
|
||||
integer :: n
|
||||
if (isize < 2) then
|
||||
return
|
||||
endif
|
||||
! call sorted_$Xnumber(x,isize,n)
|
||||
! if (isize == n) then
|
||||
! return
|
||||
! endif
|
||||
if ( isize < 32) then
|
||||
call insertion_$Xsort(x,iorder,isize)
|
||||
else
|
||||
! call heap_$Xsort(x,iorder,isize)
|
||||
call quick_$Xsort(x,iorder,isize)
|
||||
endif
|
||||
end subroutine $Xsort
|
||||
|
||||
SUBST [ X, type ]
|
||||
; real ;;
|
||||
d ; double precision ;;
|
||||
END_TEMPLATE
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
subroutine $Xsort(x,iorder,isize)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Sort array x(isize).
|
||||
! iorder in input should be (1,2,3,...,isize), and in output
|
||||
! contains the new order of the elements.
|
||||
END_DOC
|
||||
integer,intent(in) :: isize
|
||||
$type,intent(inout) :: x(isize)
|
||||
integer,intent(inout) :: iorder(isize)
|
||||
integer :: n
|
||||
if (isize < 2) then
|
||||
return
|
||||
endif
|
||||
call sorted_$Xnumber(x,isize,n)
|
||||
if (isize == n) then
|
||||
return
|
||||
endif
|
||||
if ( isize < 32) then
|
||||
call insertion_$Xsort(x,iorder,isize)
|
||||
else
|
||||
call $Xradix_sort(x,iorder,isize,-1)
|
||||
endif
|
||||
! call $Xradix_sort(x,iorder,isize,-1)
|
||||
call quick_$Xsort(x,iorder,isize)
|
||||
end subroutine $Xsort
|
||||
|
||||
SUBST [ X, type ]
|
||||
@ -460,11 +316,6 @@ SUBST [ X, type ]
|
||||
i2 ; integer*2 ;;
|
||||
END_TEMPLATE
|
||||
|
||||
IRP_ENDIF
|
||||
!---------------------- END NON-INTEL
|
||||
|
||||
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
subroutine $Xset_order(x,iorder,isize)
|
||||
implicit none
|
||||
@ -562,12 +413,10 @@ SUBST [ X, type ]
|
||||
i2; integer*2 ;;
|
||||
END_TEMPLATE
|
||||
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
recursive subroutine $Xradix_sort$big(x,iorder,isize,iradix)
|
||||
recursive subroutine $Xradix_sort$big(x,iorder,isize,iradix)
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! Sort integer array x(isize) using the radix sort algorithm.
|
||||
! iorder in input should be (1,2,3,...,isize), and in output
|
||||
@ -703,14 +552,24 @@ recursive subroutine $Xradix_sort$big(x,iorder,isize,iradix)
|
||||
endif
|
||||
|
||||
|
||||
! !$OMP PARALLEL DEFAULT(SHARED) if (isize > 1000000)
|
||||
! !$OMP SINGLE
|
||||
if (i3>1_$int_type) then
|
||||
! !$OMP TASK FIRSTPRIVATE(iradix_new,i3) SHARED(x,iorder) if(i3 > 1000000)
|
||||
call $Xradix_sort$big(x,iorder,i3,iradix_new-1)
|
||||
! !$OMP END TASK
|
||||
endif
|
||||
|
||||
if (isize-i3>1_$int_type) then
|
||||
! !$OMP TASK FIRSTPRIVATE(iradix_new,i3) SHARED(x,iorder) if(isize-i3 > 1000000)
|
||||
call $Xradix_sort$big(x(i3+1_$int_type),iorder(i3+1_$int_type),isize-i3,iradix_new-1)
|
||||
! !$OMP END TASK
|
||||
endif
|
||||
|
||||
! !$OMP TASKWAIT
|
||||
! !$OMP END SINGLE
|
||||
! !$OMP END PARALLEL
|
||||
|
||||
return
|
||||
endif
|
||||
|
||||
@ -765,11 +624,16 @@ recursive subroutine $Xradix_sort$big(x,iorder,isize,iradix)
|
||||
|
||||
|
||||
if (i1>1_$int_type) then
|
||||
!$OMP TASK FIRSTPRIVATE(i0,iradix,i1) SHARED(x,iorder) if(i1 >1000000)
|
||||
call $Xradix_sort$big(x(i0+1_$int_type),iorder(i0+1_$int_type),i1,iradix-1)
|
||||
!$OMP END TASK
|
||||
endif
|
||||
if (i0>1) then
|
||||
!$OMP TASK FIRSTPRIVATE(i0,iradix) SHARED(x,iorder) if(i0 >1000000)
|
||||
call $Xradix_sort$big(x,iorder,i0,iradix-1)
|
||||
!$OMP END TASK
|
||||
endif
|
||||
!$OMP TASKWAIT
|
||||
|
||||
end
|
||||
|
||||
@ -782,4 +646,3 @@ SUBST [ X, type, integer_size, is_big, big, int_type ]
|
||||
END_TEMPLATE
|
||||
|
||||
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user