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https://github.com/QuantumPackage/qp2.git
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542 lines
15 KiB
Fortran
542 lines
15 KiB
Fortran
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! ---
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subroutine davidson_diag_nonsym_h(dets_in, u_in, dim_in, energies, sze, N_st, N_st_diag, Nint, dressing_state, converged)
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BEGIN_DOC
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!
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! non-sym Davidson diagonalization.
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!
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! dets_in : bitmasks corresponding to determinants
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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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! dim_in : 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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! Initial guess vectors are not necessarily orthonormal
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!
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END_DOC
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use bitmasks
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implicit none
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integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint
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integer, intent(in) :: dressing_state
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integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
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logical, intent(out) :: converged
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double precision, intent(out) :: energies(N_st_diag)
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double precision, intent(inout) :: u_in(dim_in,N_st_diag)
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integer :: i, k, l
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double precision :: f
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double precision, allocatable :: H_jj(:)
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double precision, external :: diag_H_mat_elem
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ASSERT (N_st > 0)
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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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PROVIDE mo_two_e_integrals_in_map
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allocate(H_jj(sze))
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H_jj(1) = diag_H_mat_elem(dets_in(1,1,1), Nint)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(sze, H_jj, dets_in, Nint) &
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!$OMP PRIVATE(i)
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!$OMP DO SCHEDULE(static)
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do i = 2, sze
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H_jj(i) = diag_H_mat_elem(dets_in(1,1,i), Nint)
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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if(dressing_state > 0) then
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do k = 1, N_st
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do l = 1, N_st
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f = overlap_states_inv(k,l)
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!do i = 1, N_det
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! H_jj(i) += f * dressing_delta(i,k) * psi_coef(i,l)
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do i = 1, dim_in
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H_jj(i) += f * dressing_delta(i,k) * u_in(i,l)
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enddo
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enddo
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enddo
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endif
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call davidson_diag_nonsym_hjj(dets_in, u_in, H_jj, energies, dim_in, sze, N_st, N_st_diag, Nint, dressing_state, converged)
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deallocate(H_jj)
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end subroutine davidson_diag_nonsym_h
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! ---
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subroutine davidson_diag_nonsym_hjj(dets_in, u_in, H_jj, energies, dim_in, sze, N_st, N_st_diag_in, Nint, dressing_state, converged)
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BEGIN_DOC
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!
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! non-sym Davidson diagonalization with specific diagonal elements of the H matrix
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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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! dets_in : bitmasks corresponding to determinants
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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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! dim_in : 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_in : 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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END_DOC
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include 'constants.include.F'
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use bitmasks
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use mmap_module
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implicit none
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integer, intent(in) :: dim_in, sze, N_st, N_st_diag_in, Nint
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integer, intent(in) :: dressing_state
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integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
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double precision, intent(in) :: H_jj(sze)
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double precision, intent(out) :: energies(N_st_diag_in)
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logical, intent(inout) :: converged
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double precision, intent(inout) :: u_in(dim_in,N_st_diag_in)
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logical :: disk_based
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character*(16384) :: write_buffer
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integer :: i, j, k, l, m
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integer :: iter, N_st_diag, itertot, shift, shift2, itermax, istate
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integer :: nproc_target
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integer :: order(N_st_diag_in)
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integer :: maxab
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double precision :: rss
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double precision :: cmax
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double precision :: to_print(2,N_st)
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double precision :: r1, r2
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double precision :: f
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double precision, allocatable :: y(:,:), h(:,:), lambda(:)
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double precision, allocatable :: s_tmp(:,:), u_tmp(:,:)
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double precision, allocatable :: residual_norm(:)
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double precision, allocatable :: U(:,:), overlap(:,:)
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double precision, pointer :: W(:,:)
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double precision, external :: u_dot_u
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N_st_diag = N_st_diag_in
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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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itertot = 0
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if(state_following) then
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allocate(overlap(N_st_diag*itermax, N_st_diag*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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PROVIDE nuclear_repulsion expected_s2 psi_bilinear_matrix_order psi_bilinear_matrix_order_reverse threshold_davidson_pt2 threshold_davidson_from_pt2
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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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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*itermax) &! U
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+ 1.0d0*dble(sze*m)*(N_st_diag*itermax) &! W
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+ 3.0d0*(N_st_diag*itermax)**2 &! h,y,s_tmp
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+ 1.d0*(N_st_diag*itermax) &! lambda
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+ 1.d0*(N_st_diag) &! residual_norm
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! In H_u_0_nstates_zmq
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+ 2.d0*(N_st_diag*N_det) &! u_t, v_t, on collector
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+ 2.d0*(N_st_diag*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, 'Number of states in diagonalization')
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call write_int(6, sze, 'Number of determinants')
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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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if(disk_based) then
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! Create memory-mapped files for W and S
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type(c_ptr) :: ptr_w, ptr_s
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integer :: fd_s, fd_w
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call mmap(trim(ezfio_work_dir)//'davidson_w', (/int(sze,8),int(N_st_diag*itermax,8)/),&
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8, fd_w, .False., ptr_w)
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call c_f_pointer(ptr_w, w, (/sze,N_st_diag*itermax/))
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else
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allocate(W(sze,N_st_diag*itermax))
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endif
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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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s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
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residual_norm(N_st_diag), &
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lambda(N_st_diag*itermax), &
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u_tmp(N_st,N_st_diag))
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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 >= 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
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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
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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
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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*(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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! Compute |W_k> = \sum_i |i><i|H|u_k>
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! -----------------------------------
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if( (sze > 100000) .and. distributed_davidson ) then
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call H_u_0_nstates_zmq (W(1,shift+1), U(1,shift+1), N_st_diag, sze)
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else
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call H_u_0_nstates_openmp(W(1,shift+1), U(1,shift+1), N_st_diag, sze)
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endif
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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(dressing_state > 0) then
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call dgemm( 'T', 'N', N_st, N_st_diag, sze, 1.d0 &
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, psi_coef, size(psi_coef, 1), U(1, shift+1), size(U, 1) &
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, 0.d0, u_tmp, size(u_tmp, 1))
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do istate = 1, N_st_diag
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do k = 1, N_st
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do l = 1, N_st
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f = overlap_states_inv(k,l)
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do i = 1, sze
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W(i,shift+istate) += f * dressing_delta(i,k) * u_tmp(l,istate)
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enddo
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enddo
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enddo
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enddo
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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
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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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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
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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, 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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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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! 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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residual_norm(k) = u_dot_u(U(1,shift2+k), sze)
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to_print(1,k) = lambda(k) + nuclear_repulsion
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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, ES11.3))') 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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if(threshold_davidson_from_pt2) then
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converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson_pt2
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else
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converged = dabs(maxval(residual_norm(1:N_st))) < threshold_nonsym_davidson
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endif
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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, 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), 0.d0 &
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, 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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enddo
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call nullify_small_elements(sze, N_st_diag, U, size(U, 1), threshold_davidson_pt2)
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do k = 1, N_st_diag
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do i = 1, sze
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u_in(i,k) = U(i,k)
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enddo
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enddo
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do k = 1, N_st_diag
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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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if(disk_based) then
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! Remove temp files
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integer, external :: getUnitAndOpen
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call munmap( (/int(sze,8),int(N_st_diag*itermax,8)/), 8, fd_w, ptr_w )
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fd_w = getUnitAndOpen(trim(ezfio_work_dir)//'davidson_w','r')
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close(fd_w,status='delete')
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else
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deallocate(W)
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endif
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deallocate ( &
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residual_norm, &
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U, overlap, &
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h, y, s_tmp, &
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lambda, &
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u_tmp &
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)
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FREE nthreads_davidson
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end subroutine davidson_diag_nonsym_hjj
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! ---
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