501 lines
14 KiB
Fortran
501 lines
14 KiB
Fortran
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! ---
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subroutine davidson_general_diag_dressed_ext_rout_nonsym_b1space(u_in, H_jj, Dress_jj,energies, sze, N_st, N_st_diag_in, converged, hcalc)
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use mmap_module
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BEGIN_DOC
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! Generic modified-Davidson diagonalization
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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 by right eigenvectors
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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_in : Number of states in which H is diagonalized. Assumed > N_st
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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_in
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double precision, intent(in) :: H_jj(sze),Dress_jj(sze)
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logical, intent(inout) :: converged
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double precision, intent(inout) :: u_in(sze,N_st_diag_in)
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double precision, intent(out) :: energies(N_st)
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external hcalc
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character*(16384) :: write_buffer
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integer :: iter, N_st_diag
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integer :: i, j, k, l, m
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integer :: iter2, itertot
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logical :: disk_based
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integer :: shift, shift2, itermax
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integer :: nproc_target
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integer :: order(N_st_diag_in)
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double precision :: to_print(2,N_st)
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double precision :: r1, r2, alpha
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double precision :: cpu, wall
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double precision :: cmax
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double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
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double precision, allocatable :: U(:,:)
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double precision, allocatable :: y(:,:), h(:,:), lambda(:)
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double precision, allocatable :: residual_norm(:)
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double precision :: lambda_tmp
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integer, allocatable :: i_omax(:)
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double precision, allocatable :: U_tmp(:), overlap(:)
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double precision, allocatable :: W(:,:)
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!double precision, pointer :: W(:,:)
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double precision, external :: u_dot_v, u_dot_u
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include 'constants.include.F'
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N_st_diag = N_st_diag_in
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! print*,'trial vector'
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do i = 1, sze
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if(isnan(u_in(i,1)))then
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print*,'pb in input vector of davidson_general_ext_rout_nonsym_b1space'
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print*,i,u_in(i,1)
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stop
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else if (dabs(u_in(i,1)).lt.1.d-16)then
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u_in(i,1) = 0.d0
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endif
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enddo
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda
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if(N_st_diag*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*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)) + 1
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provide threshold_nonsym_davidson
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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 = sze
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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*itermax) &! U
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+ 1.d0*dble(sze*m)*(N_st_diag*itermax) &! W
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+ 2.d0*(N_st_diag*itermax)**2 &! h,y
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+ 2.d0*(N_st_diag*itermax) &! s2,lambda
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+ 1.d0*(N_st_diag) &! residual_norm
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! In H_S2_u_0_nstates_zmq
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+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on collector
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+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on slave
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+ 0.5d0*maxab &! idx0 in H_S2_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, '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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! ---
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allocate( W(sze,N_st_diag*itermax) )
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allocate( &
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! Large
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U(sze,N_st_diag*itermax), &
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! Small
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h(N_st_diag*itermax,N_st_diag*itermax), &
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y(N_st_diag*itermax,N_st_diag*itermax), &
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lambda(N_st_diag*itermax), &
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residual_norm(N_st_diag), &
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i_omax(N_st) &
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)
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U = 0.d0
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h = 0.d0
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y = 0.d0
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lambda = 0.d0
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residual_norm = 0.d0
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ASSERT (N_st > 0)
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ASSERT (N_st_diag >= N_st)
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ASSERT (sze > 0)
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! Davidson iterations
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! ===================
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converged = .False.
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! Initialize from N_st to N_st_diag with gaussian random numbers
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! to be sure to have overlap with any eigenvectors
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do k = N_st+1, N_st_diag
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u_in(k,k) = 10.d0
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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)
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enddo
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enddo
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! Normalize all states
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do k = 1, N_st_diag
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call normalize(u_in(1,k), sze)
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enddo
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! Copy from the guess input "u_in" to the working vectors "U"
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do k = 1, N_st_diag
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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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! ---
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itertot = 0
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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 * (iter-1)
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shift2 = N_st_diag * iter
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if( (iter > 1) .or. (itertot == 1) ) then
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! Gram-Schmidt to orthogonalize all new guess with the previous vectors
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call ortho_qr(U, size(U, 1), sze, shift2)
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call ortho_qr(U, size(U, 1), sze, shift2)
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! W = H U
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call hcalc(W(1,shift+1), U(1,shift+1), N_st_diag, sze)
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call dress_calc(W(1,shift+1), Dress_jj, U(1,shift+1), N_st_diag, 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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! 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, 1.d0 &
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, U, size(U, 1), W, size(W, 1) &
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, 0.d0, h, size(h, 1) )
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! Diagonalize h y = lambda y
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! ---------------------------
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call diag_nonsym_right(shift2, h(1,1), size(h, 1), y(1,1), size(y, 1), lambda(1), size(lambda, 1))
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! Express eigenvectors of h in the determinant basis:
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! ---------------------------------------------------
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! y(:,k) = rk
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! U(:,k) = Bk
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! U(:,shift2+k) = Rk = Bk x rk
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call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 &
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, U, size(U, 1), y, size(y, 1) &
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, 0.d0, U(1,shift2+1), size(U, 1) )
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do k = 1, N_st_diag
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call normalize(U(1,shift2+k), sze)
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enddo
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! ---
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! select the max overlap
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!
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! start test ------------------------------------------------------------------------
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!
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!double precision, allocatable :: Utest(:,:), Otest(:)
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!allocate( Utest(sze,shift2), Otest(shift2) )
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!call dgemm( 'N', 'N', sze, shift2, shift2, 1.d0 &
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! , U, size(U, 1), y, size(y, 1), 0.d0, Utest(1,1), size(Utest, 1) )
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!do k = 1, shift2
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! call normalize(Utest(1,k), sze)
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!enddo
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!do j = 1, sze
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! write(455, '(100(1X, F16.10))') (Utest(j,k), k=1,shift2)
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!enddo
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!do k = 1, shift2
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! Otest(k) = 0.d0
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! do i = 1, sze
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! Otest(k) += Utest(i,k) * u_in(i,1)
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! enddo
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! Otest(k) = dabs(Otest(k))
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! print *, ' Otest =', k, Otest(k), lambda(k)
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!enddo
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!deallocate(Utest, Otest)
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!
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! end test ------------------------------------------------------------------------
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!
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! TODO
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! state_following is more efficient
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do l = 1, N_st
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allocate( overlap(N_st_diag) )
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do k = 1, N_st_diag
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overlap(k) = 0.d0
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do i = 1, sze
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overlap(k) = overlap(k) + U(i,shift2+k) * u_in(i,l)
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enddo
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overlap(k) = dabs(overlap(k))
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!print *, ' overlap =', k, overlap(k)
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enddo
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lambda_tmp = 0.d0
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do k = 1, N_st_diag
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if(overlap(k) .gt. lambda_tmp) then
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i_omax(l) = k
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lambda_tmp = overlap(k)
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endif
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enddo
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deallocate(overlap)
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if(lambda_tmp .lt. 0.7d0) then
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print *, ' very small overlap ...', l, i_omax(l)
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print *, ' max overlap = ', lambda_tmp
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!stop
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endif
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if(i_omax(l) .ne. l) then
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print *, ' !!! WARNONG !!!'
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print *, ' index of state', l, i_omax(l)
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endif
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enddo
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! y(:,k) = rk
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! W(:,k) = H x Bk
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! W(:,shift2+k) = H x Bk x rk
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! = Wk
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call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 &
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, W, size(W, 1), y, size(y, 1) &
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, 0.d0, W(1,shift2+1), size(W, 1) )
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! ---
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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
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do i = 1, sze
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U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k)) / max(H_jj(i)-lambda(k), 1.d-2)
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enddo
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if(k <= N_st) then
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l = k
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residual_norm(k) = u_dot_u(U(1,shift2+l), sze)
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to_print(1,k) = lambda(l)
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to_print(2,k) = residual_norm(l)
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endif
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enddo
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!$OMP END PARALLEL DO
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!residual_norm(1) = u_dot_u(U(1,shift2+1), sze)
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!to_print(1,1) = lambda(1)
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!to_print(2,1) = residual_norm(1)
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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, F16.10, 1X, F16.10))') 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_nonsym_davidson
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endif
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do k = 1, N_st
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if(residual_norm(k) > 1.e8) 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 ! loop over iter
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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, shift2, 1.d0 &
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, W, size(W, 1), y, size(y, 1) &
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, 0.d0, u_in, size(u_in, 1) )
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do k = 1, N_st_diag
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do i = 1, sze
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W(i,k) = u_in(i,k)
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enddo
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enddo
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call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 &
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, U, size(U, 1), y, size(y, 1) &
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, 0.d0, u_in, size(u_in, 1) )
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do k = 1, N_st_diag
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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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call ortho_qr(U, size(U, 1), sze, N_st_diag)
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call ortho_qr(U, size(U, 1), sze, N_st_diag)
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do j = 1, N_st_diag
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k = 1
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do while( (k < sze) .and. (U(k,j) == 0.d0) )
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k = k+1
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enddo
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if(U(k,j) * u_in(k,j) < 0.d0) then
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do i = 1, sze
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W(i,j) = -W(i,j)
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enddo
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endif
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enddo
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enddo ! loop over while
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! ---
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do k = 1, N_st
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energies(k) = lambda(k)
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enddo
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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)') trim(write_buffer)
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write(6,'(A)') ''
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call write_time(6)
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deallocate(W)
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deallocate(U, h, y, lambda, residual_norm, i_omax)
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FREE nthreads_davidson
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end subroutine davidson_general_ext_rout_nonsym_b1space
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! ---
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subroutine dress_calc(v,dress,u,N_st,sze)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Routine that computed the action of the diagonal dressing dress
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!
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! WARNING :: v is not initialiazed !!!
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END_DOC
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integer, intent(in) :: N_st,sze
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double precision, intent(in) :: u(sze,N_st),dress(sze)
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double precision, intent(inout) :: v(sze,N_st)
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integer :: i,istate
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do istate = 1, N_st
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do i = 1, sze
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v(i,istate) += dress(i) * u(i,istate)
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enddo
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enddo
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end
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