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added davidson for diagonal dress
This commit is contained in:
Emmanuel Giner
parent
b195699050
commit
18bb5ee917
481
src/dav_general_mat/dav_diag_dressed_ext_rout.irp.f
Normal file
481
src/dav_general_mat/dav_diag_dressed_ext_rout.irp.f
Normal file
@ -0,0 +1,481 @@
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subroutine davidson_general_ext_rout(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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implicit none
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BEGIN_DOC
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! Generic Davidson diagonalization with ONE DIAGONAL DRESSING OPERATOR
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!
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! Dress_jj : DIAGONAL DRESSING of the Hamiltonian
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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_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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! 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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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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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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integer :: iter, N_st_diag
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integer :: i,j,k,l,m
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logical, intent(inout) :: converged
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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 :: residual_norm(:)
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character*(16384) :: write_buffer
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double precision :: to_print(2,N_st)
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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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integer :: nproc_target
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integer :: order(N_st_diag_in)
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double precision :: cmax
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double precision, allocatable :: U(:,:), overlap(:,:)!, S_d(:,:)
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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_in*davidson_sze_max)
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include 'constants.include.F'
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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 threshold_davidson !nthreads_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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+ 2.0d0*(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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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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!---------------
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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*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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residual_norm(N_st_diag), &
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lambda(N_st_diag*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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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_diat 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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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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! Compute |W_k> = \sum_i |i><i|H|u_k>
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! -----------------------------------
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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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! it does W = H U with W(sze,N_st_diag),U(sze,N_st_diag)
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! where sze is the size of the vector, N_st_diag is the number of states
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call hcalc(W(1,shift+1),U(1,shift+1),N_st_diag,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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! 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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! Diagonalize h y = lambda y
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! ---------------
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call lapack_diag(lambda,y,h,size(h,1),shift2)
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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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do k=1,N_st
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l = order(k)
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if (k /= l) then
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lambda(k) = overlap(l,1)
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endif
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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, &
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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, 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
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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,F11.6,1X,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.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
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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), 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, 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
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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 ( &
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residual_norm, &
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U, h, &
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y, &
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lambda &
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)
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deallocate(overlap)
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FREE nthreads_davidson
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end
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subroutine hcalc_template(v,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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! Template of routine for the application of H
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!
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! Here, it is done with the Hamiltonian matrix
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!
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! on the set of determinants of psi_det
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!
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! Computes $v = H | u \rangle$
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!
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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)
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double precision, intent(inout) :: v(sze,N_st)
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integer :: i,j,istate
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v = 0.d0
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do istate = 1, N_st
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do i = 1, sze
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do j = 1, sze
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v(i,istate) += H_matrix_all_dets(j,i) * u(j,istate)
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enddo
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enddo
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do i = 1, sze
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v(i,istate) += u(i,istate) * nuclear_repulsion
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enddo
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enddo
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end
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subroutine dressing_diag_uv(v,u,dress_diag,N_st,sze)
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implicit none
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BEGIN_DOC
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! Routine that computes the diagonal part of the dressing
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!
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! v(i) += u(i) * dress_diag(i)
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!
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! !!!!!!!! WARNING !!!!!!!! the vector v is not initialized
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!
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! !!!!!!!! SO MAKE SURE THERE ARE SOME MEANINGFUL VALUES IN THERE
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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_diag(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_diag(i) * u(i,istate)
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enddo
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enddo
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end
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||||
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||||
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||||
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||||
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||||
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@ -238,7 +238,7 @@ subroutine dav_double_dressed(u_in,H_jj,Dress_jj,Dressing_vec,idx_dress,energies
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||||
|
||||
do while (.not.converged)
|
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itertot = itertot+1
|
||||
if (itertot == 8) then
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if (itertot == 2) then
|
||||
exit
|
||||
endif
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||||
|
||||
|
||||
@ -147,7 +147,7 @@ subroutine davidson_general_ext_rout_dressed(u_in,H_jj,energies,sze,N_st,N_st_di
|
||||
TOUCH nthreads_davidson
|
||||
call write_int(6,N_st,'Number of states')
|
||||
call write_int(6,N_st_diag,'Number of states in diagonalization')
|
||||
call write_int(6,sze,'Number of determinants')
|
||||
call write_int(6,sze,'Number of basis function')
|
||||
call write_int(6,nproc_target,'Number of threads for diagonalization')
|
||||
call write_double(6, r1, 'Memory(Gb)')
|
||||
if (disk_based) then
|
||||
@ -387,7 +387,7 @@ subroutine davidson_general_ext_rout_dressed(u_in,H_jj,energies,sze,N_st,N_st_di
|
||||
|
||||
if (k <= N_st) then
|
||||
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
|
||||
to_print(1,k) = lambda(k) + nuclear_repulsion
|
||||
to_print(1,k) = lambda(k)
|
||||
to_print(2,k) = residual_norm(k)
|
||||
endif
|
||||
enddo
|
||||
|
||||
@ -221,7 +221,6 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,sze,N_st,N_st_diag_in,co
|
||||
if ((iter > 1).or.(itertot == 1)) then
|
||||
! Compute |W_k> = \sum_i |i><i|H|u_k>
|
||||
! -----------------------------------
|
||||
|
||||
! Gram-Schmidt to orthogonalize all new guess with the previous vectors
|
||||
call ortho_qr(U,size(U,1),sze,shift2)
|
||||
call ortho_qr(U,size(U,1),sze,shift2)
|
||||
@ -345,6 +344,9 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,sze,N_st,N_st_diag_in,co
|
||||
|
||||
enddo
|
||||
|
||||
! Re-contract U and update W
|
||||
! --------------------------------
|
||||
|
||||
call dgemm('N','N', sze, N_st_diag, 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
|
||||
|
||||
@ -8,6 +8,7 @@ BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]
|
||||
double precision :: hij
|
||||
integer :: degree(N_det),idx(0:N_det)
|
||||
call i_H_j(psi_det(1,1,1),psi_det(1,1,1),N_int,hij)
|
||||
print*,'Providing the H_matrix_all_dets ...'
|
||||
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hij,degree,idx,k) &
|
||||
!$OMP SHARED (N_det, psi_det, N_int,H_matrix_all_dets)
|
||||
do i =1,N_det
|
||||
@ -18,6 +19,7 @@ BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
print*,'H_matrix_all_dets done '
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, H_matrix_diag_all_dets,(N_det) ]
|
||||
|
||||
Loading…
Reference in New Issue
Block a user