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Merge pull request #169 from QuantumPackage/cleaning_dft
added the davidson for general matrices in the src
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1
src/dav_general_mat/NEED
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src/dav_general_mat/NEED
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davidson_undressed
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13
src/dav_general_mat/README.rst
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src/dav_general_mat/README.rst
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===============
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dav_general_mat
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===============
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This modules allows to use the Davidson Algorithm for general squared symmetric matrices
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You have two options :
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a) the routine "davidson_general" to whom you pass the matrix you want to diagonalize
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b) the routine "davidson_general_ext_rout" to whom you pass the subroutine that realizes v = H u
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See the routines in "test_dav.irp.f" for a clear example.
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447
src/dav_general_mat/dav_ext_rout.irp.f
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src/dav_general_mat/dav_ext_rout.irp.f
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@ -0,0 +1,447 @@
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subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,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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! 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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! 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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! 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) :: dim_in, sze, N_st, N_st_diag_in
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double precision, intent(in) :: H_jj(sze)
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double precision, intent(inout) :: u_in(dim_in,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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!---------------
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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 mmap(trim(ezfio_work_dir)//'davidson_s', (/int(sze,8),int(N_st_diag*itermax,8)/),&
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! 4, fd_s, .False., ptr_s)
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! call c_f_pointer(ptr_w, w, (/sze,N_st_diag*itermax/))
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! call c_f_pointer(ptr_s, s, (/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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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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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(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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|
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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
|
||||
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
|
||||
endif
|
||||
|
||||
|
||||
enddo
|
||||
|
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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))
|
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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
|
||||
enddo
|
||||
|
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call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, &
|
||||
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)
|
||||
enddo
|
||||
enddo
|
||||
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
|
||||
k=1
|
||||
do while ((k<sze).and.(U(k,j) == 0.d0))
|
||||
k = k+1
|
||||
enddo
|
||||
if (U(k,j) * u_in(k,j) < 0.d0) then
|
||||
do i=1,sze
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W(i,j) = -W(i,j)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do k=1,N_st
|
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energies(k) = lambda(k)
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||||
enddo
|
||||
write_buffer = '====='
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||
enddo
|
||||
write(6,'(A)') trim(write_buffer)
|
||||
write(6,'(A)') ''
|
||||
call write_time(6)
|
||||
|
||||
deallocate(W)
|
||||
|
||||
deallocate ( &
|
||||
residual_norm, &
|
||||
U, h, &
|
||||
y, &
|
||||
lambda &
|
||||
)
|
||||
deallocate(overlap)
|
||||
FREE nthreads_davidson
|
||||
end
|
||||
|
||||
subroutine hcalc_template(v,u,N_st,sze)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Template of routine for the application of H
|
||||
!
|
||||
! Here, it is done with the Hamiltonian matrix
|
||||
!
|
||||
! on the set of determinants of psi_det
|
||||
!
|
||||
! Computes $v = H | u \rangle$
|
||||
!
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
double precision, intent(in) :: u(sze,N_st)
|
||||
double precision, intent(inout) :: v(sze,N_st)
|
||||
integer :: i,j,istate
|
||||
v = 0.d0
|
||||
do istate = 1, N_st
|
||||
do i = 1, sze
|
||||
do j = 1, sze
|
||||
v(i,istate) += H_matrix_all_dets(j,i) * u(j,istate)
|
||||
enddo
|
||||
enddo
|
||||
do i = 1, sze
|
||||
v(i,istate) += u(i,istate) * nuclear_repulsion
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
435
src/dav_general_mat/dav_general.irp.f
Normal file
435
src/dav_general_mat/dav_general.irp.f
Normal file
@ -0,0 +1,435 @@
|
||||
|
||||
subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,h_mat)
|
||||
use mmap_module
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
!
|
||||
! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
!
|
||||
! u_in : guess coefficients on the various states. Overwritten on exit
|
||||
!
|
||||
! dim_in : leftmost dimension of u_in
|
||||
!
|
||||
! sze : Number of determinants
|
||||
!
|
||||
! N_st : Number of eigenstates
|
||||
!
|
||||
! N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze
|
||||
!
|
||||
! Initial guess vectors are not necessarily orthonormal
|
||||
END_DOC
|
||||
integer, intent(in) :: dim_in, sze, N_st, N_st_diag_in
|
||||
double precision, intent(in) :: H_jj(sze),h_mat(sze,sze)
|
||||
double precision, intent(inout) :: u_in(dim_in,N_st_diag_in)
|
||||
double precision, intent(out) :: energies(N_st)
|
||||
|
||||
integer :: iter, N_st_diag
|
||||
integer :: i,j,k,l,m
|
||||
logical, intent(inout) :: converged
|
||||
|
||||
double precision, external :: u_dot_v, u_dot_u
|
||||
|
||||
integer :: k_pairs, kl
|
||||
|
||||
integer :: iter2, itertot
|
||||
double precision, allocatable :: y(:,:), h(:,:), lambda(:)
|
||||
double precision :: diag_h_mat_elem
|
||||
double precision, allocatable :: residual_norm(:)
|
||||
character*(16384) :: write_buffer
|
||||
double precision :: to_print(2,N_st)
|
||||
double precision :: cpu, wall
|
||||
integer :: shift, shift2, itermax, istate
|
||||
double precision :: r1, r2, alpha
|
||||
integer :: nproc_target
|
||||
integer :: order(N_st_diag_in)
|
||||
double precision :: cmax
|
||||
double precision, allocatable :: U(:,:), overlap(:,:)!, S_d(:,:)
|
||||
double precision, pointer :: W(:,:)
|
||||
logical :: disk_based
|
||||
double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
|
||||
|
||||
include 'constants.include.F'
|
||||
|
||||
N_st_diag = N_st_diag_in
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda
|
||||
if (N_st_diag*3 > sze) then
|
||||
print *, 'error in Davidson :'
|
||||
print *, 'Increase n_det_max_full to ', N_st_diag*3
|
||||
stop -1
|
||||
endif
|
||||
|
||||
itermax = max(2,min(davidson_sze_max, sze/N_st_diag))+1
|
||||
itertot = 0
|
||||
|
||||
if (state_following) then
|
||||
allocate(overlap(N_st_diag*itermax, N_st_diag*itermax))
|
||||
else
|
||||
allocate(overlap(1,1)) ! avoid 'if' for deallocate
|
||||
endif
|
||||
overlap = 0.d0
|
||||
|
||||
provide threshold_davidson !nthreads_davidson
|
||||
call write_time(6)
|
||||
write(6,'(A)') ''
|
||||
write(6,'(A)') 'Davidson Diagonalization'
|
||||
write(6,'(A)') '------------------------'
|
||||
write(6,'(A)') ''
|
||||
|
||||
! Find max number of cores to fit in memory
|
||||
! -----------------------------------------
|
||||
|
||||
nproc_target = nproc
|
||||
double precision :: rss
|
||||
integer :: maxab
|
||||
maxab = sze
|
||||
|
||||
m=1
|
||||
disk_based = .False.
|
||||
call resident_memory(rss)
|
||||
do
|
||||
r1 = 8.d0 * &! bytes
|
||||
( dble(sze)*(N_st_diag*itermax) &! U
|
||||
+ 1.d0*dble(sze*m)*(N_st_diag*itermax) &! W
|
||||
+ 2.0d0*(N_st_diag*itermax)**2 &! h,y
|
||||
+ 2.d0*(N_st_diag*itermax) &! s2,lambda
|
||||
+ 1.d0*(N_st_diag) &! residual_norm
|
||||
! In H_S2_u_0_nstates_zmq
|
||||
+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on collector
|
||||
+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on slave
|
||||
+ 0.5d0*maxab &! idx0 in H_S2_u_0_nstates_openmp_work_*
|
||||
+ nproc_target * &! In OMP section
|
||||
( 1.d0*(N_int*maxab) &! buffer
|
||||
+ 3.5d0*(maxab) ) &! singles_a, singles_b, doubles, idx
|
||||
) / 1024.d0**3
|
||||
|
||||
if (nproc_target == 0) then
|
||||
call check_mem(r1,irp_here)
|
||||
nproc_target = 1
|
||||
exit
|
||||
endif
|
||||
|
||||
if (r1+rss < qp_max_mem) then
|
||||
exit
|
||||
endif
|
||||
|
||||
if (itermax > 4) then
|
||||
itermax = itermax - 1
|
||||
else if (m==1.and.disk_based_davidson) then
|
||||
m=0
|
||||
disk_based = .True.
|
||||
itermax = 6
|
||||
else
|
||||
nproc_target = nproc_target - 1
|
||||
endif
|
||||
|
||||
enddo
|
||||
nthreads_davidson = nproc_target
|
||||
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 basis functions')
|
||||
call write_int(6,nproc_target,'Number of threads for diagonalization')
|
||||
call write_double(6, r1, 'Memory(Gb)')
|
||||
if (disk_based) then
|
||||
print *, 'Using swap space to reduce RAM'
|
||||
endif
|
||||
|
||||
!---------------
|
||||
|
||||
write(6,'(A)') ''
|
||||
write_buffer = '====='
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||
enddo
|
||||
write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||
write_buffer = 'Iter'
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' Energy Residual '
|
||||
enddo
|
||||
write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||
write_buffer = '====='
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||
enddo
|
||||
write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||
|
||||
|
||||
! if (disk_based) then
|
||||
! ! Create memory-mapped files for W and S
|
||||
! type(c_ptr) :: ptr_w, ptr_s
|
||||
! integer :: fd_s, fd_w
|
||||
! call mmap(trim(ezfio_work_dir)//'davidson_w', (/int(sze,8),int(N_st_diag*itermax,8)/),&
|
||||
! 8, fd_w, .False., ptr_w)
|
||||
! call mmap(trim(ezfio_work_dir)//'davidson_s', (/int(sze,8),int(N_st_diag*itermax,8)/),&
|
||||
! 4, fd_s, .False., ptr_s)
|
||||
! call c_f_pointer(ptr_w, w, (/sze,N_st_diag*itermax/))
|
||||
! call c_f_pointer(ptr_s, s, (/sze,N_st_diag*itermax/))
|
||||
! else
|
||||
allocate(W(sze,N_st_diag*itermax))
|
||||
! endif
|
||||
|
||||
allocate( &
|
||||
! Large
|
||||
U(sze,N_st_diag*itermax), &
|
||||
! Small
|
||||
h(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
y(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
residual_norm(N_st_diag), &
|
||||
lambda(N_st_diag*itermax))
|
||||
|
||||
h = 0.d0
|
||||
U = 0.d0
|
||||
y = 0.d0
|
||||
|
||||
|
||||
ASSERT (N_st > 0)
|
||||
ASSERT (N_st_diag >= N_st)
|
||||
ASSERT (sze > 0)
|
||||
|
||||
! Davidson iterations
|
||||
! ===================
|
||||
|
||||
converged = .False.
|
||||
|
||||
! Initialize from N_st to N_st_diat with gaussian random numbers
|
||||
! to be sure to have overlap with any eigenvectors
|
||||
do k=N_st+1,N_st_diag
|
||||
u_in(k,k) = 10.d0
|
||||
do i=1,sze
|
||||
call random_number(r1)
|
||||
call random_number(r2)
|
||||
r1 = dsqrt(-2.d0*dlog(r1))
|
||||
r2 = dtwo_pi*r2
|
||||
u_in(i,k) = r1*dcos(r2)
|
||||
enddo
|
||||
enddo
|
||||
! Normalize all states
|
||||
do k=1,N_st_diag
|
||||
call normalize(u_in(1,k),sze)
|
||||
enddo
|
||||
|
||||
! Copy from the guess input "u_in" to the working vectors "U"
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
U(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
do while (.not.converged)
|
||||
itertot = itertot+1
|
||||
if (itertot == 8) then
|
||||
exit
|
||||
endif
|
||||
|
||||
do iter=1,itermax-1
|
||||
|
||||
shift = N_st_diag*(iter-1)
|
||||
shift2 = N_st_diag*iter
|
||||
|
||||
if ((iter > 1).or.(itertot == 1)) then
|
||||
! Compute |W_k> = \sum_i |i><i|H|u_k>
|
||||
! -----------------------------------
|
||||
|
||||
! Gram-Smitt 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)
|
||||
|
||||
! call H_S2_u_0_nstates_openmp(W(1,shift+1),U(1,shift+1),N_st_diag,sze)
|
||||
call hpsi (W(1,shift+1),U(1,shift+1),N_st_diag,sze,h_mat)
|
||||
else
|
||||
! Already computed in update below
|
||||
continue
|
||||
endif
|
||||
|
||||
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
||||
! -------------------------------------------
|
||||
|
||||
call dgemm('T','N', shift2, shift2, sze, &
|
||||
1.d0, U, size(U,1), W, size(W,1), &
|
||||
0.d0, h, size(h,1))
|
||||
|
||||
! Diagonalize h y = lambda y
|
||||
! ---------------
|
||||
|
||||
call lapack_diag(lambda,y,h,size(h,1),shift2)
|
||||
|
||||
if (state_following) then
|
||||
|
||||
overlap = -1.d0
|
||||
do k=1,shift2
|
||||
do i=1,shift2
|
||||
overlap(k,i) = dabs(y(k,i))
|
||||
enddo
|
||||
enddo
|
||||
do k=1,N_st
|
||||
cmax = -1.d0
|
||||
do i=1,N_st
|
||||
if (overlap(i,k) > cmax) then
|
||||
cmax = overlap(i,k)
|
||||
order(k) = i
|
||||
endif
|
||||
enddo
|
||||
do i=1,N_st_diag
|
||||
overlap(order(k),i) = -1.d0
|
||||
enddo
|
||||
enddo
|
||||
overlap = y
|
||||
do k=1,N_st
|
||||
l = order(k)
|
||||
if (k /= l) then
|
||||
y(1:shift2,k) = overlap(1:shift2,l)
|
||||
endif
|
||||
enddo
|
||||
do k=1,N_st
|
||||
overlap(k,1) = lambda(k)
|
||||
enddo
|
||||
do k=1,N_st
|
||||
l = order(k)
|
||||
if (k /= l) then
|
||||
lambda(k) = overlap(l,1)
|
||||
endif
|
||||
enddo
|
||||
|
||||
endif
|
||||
|
||||
|
||||
! Express eigenvectors of h in the determinant basis
|
||||
! --------------------------------------------------
|
||||
|
||||
call dgemm('N','N', sze, N_st_diag, shift2, &
|
||||
1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1))
|
||||
call dgemm('N','N', sze, N_st_diag, shift2, &
|
||||
1.d0, W, size(W,1), y, size(y,1), 0.d0, W(1,shift2+1), size(W,1))
|
||||
|
||||
! Compute residual vector and davidson step
|
||||
! -----------------------------------------
|
||||
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
U(i,shift2+k) = &
|
||||
(lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
|
||||
/max(H_jj(i) - lambda (k),1.d-2)
|
||||
enddo
|
||||
|
||||
if (k <= N_st) then
|
||||
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
|
||||
to_print(1,k) = lambda(k)
|
||||
to_print(2,k) = residual_norm(k)
|
||||
endif
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
|
||||
if ((itertot>1).and.(iter == 1)) then
|
||||
!don't print
|
||||
continue
|
||||
else
|
||||
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
|
||||
endif
|
||||
|
||||
! Check convergence
|
||||
if (iter > 1) then
|
||||
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson
|
||||
endif
|
||||
|
||||
|
||||
do k=1,N_st
|
||||
if (residual_norm(k) > 1.e8) then
|
||||
print *, 'Davidson failed'
|
||||
stop -1
|
||||
endif
|
||||
enddo
|
||||
if (converged) then
|
||||
exit
|
||||
endif
|
||||
|
||||
logical, external :: qp_stop
|
||||
if (qp_stop()) then
|
||||
converged = .True.
|
||||
exit
|
||||
endif
|
||||
|
||||
|
||||
enddo
|
||||
|
||||
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
|
||||
do i=1,sze
|
||||
W(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, &
|
||||
U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
U(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
call ortho_qr(U,size(U,1),sze,N_st_diag)
|
||||
call ortho_qr(U,size(U,1),sze,N_st_diag)
|
||||
do j=1,N_st_diag
|
||||
k=1
|
||||
do while ((k<sze).and.(U(k,j) == 0.d0))
|
||||
k = k+1
|
||||
enddo
|
||||
if (U(k,j) * u_in(k,j) < 0.d0) then
|
||||
do i=1,sze
|
||||
W(i,j) = -W(i,j)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do k=1,N_st
|
||||
energies(k) = lambda(k)
|
||||
enddo
|
||||
write_buffer = '====='
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||
enddo
|
||||
write(6,'(A)') trim(write_buffer)
|
||||
write(6,'(A)') ''
|
||||
call write_time(6)
|
||||
|
||||
deallocate(W)
|
||||
|
||||
deallocate ( &
|
||||
residual_norm, &
|
||||
U, h, &
|
||||
y, &
|
||||
lambda &
|
||||
)
|
||||
deallocate(overlap)
|
||||
FREE nthreads_davidson
|
||||
end
|
||||
|
||||
subroutine hpsi(v,u,N_st,sze,h_mat)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes $v = H | u \rangle$ and
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
double precision, intent(in) :: u(sze,N_st),h_mat(sze,sze)
|
||||
double precision, intent(inout) :: v(sze,N_st)
|
||||
integer :: i,j,istate
|
||||
v = 0.d0
|
||||
do istate = 1, N_st
|
||||
do i = 1, sze
|
||||
do j = 1, sze
|
||||
v(i,istate) += h_mat(j,i) * u(j,istate)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
48
src/dav_general_mat/test_dav.irp.f
Normal file
48
src/dav_general_mat/test_dav.irp.f
Normal file
@ -0,0 +1,48 @@
|
||||
program test_dav
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! TODO : Put the documentation of the program here
|
||||
END_DOC
|
||||
print *, 'Hello world'
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
PROVIDE threshold_davidson nthreads_davidson
|
||||
call routine
|
||||
end
|
||||
|
||||
subroutine routine
|
||||
implicit none
|
||||
double precision, allocatable :: u_in(:,:), H_jj(:), energies(:),h_mat(:,:)
|
||||
integer :: dim_in,sze,N_st,N_st_diag_in,dressing_state
|
||||
logical :: converged
|
||||
integer :: i,j
|
||||
external hcalc_template
|
||||
N_st = N_states
|
||||
N_st_diag_in = N_states_diag
|
||||
sze = N_det
|
||||
dim_in = sze
|
||||
dressing_state = 0
|
||||
!!!! MARK THAT u_in mut dimensioned with "N_st_diag_in" as a second dimension
|
||||
allocate(u_in(dim_in,N_st_diag_in),H_jj(sze),h_mat(sze,sze),energies(N_st))
|
||||
u_in = 0.d0
|
||||
do i = 1, N_st
|
||||
u_in(1,i) = 1.d0
|
||||
enddo
|
||||
!!! Matrix "h_mat" is the matrix we want to diagonalize with the first routine
|
||||
!!! "davidson_general"
|
||||
do i = 1, sze
|
||||
do j = 1, sze
|
||||
h_mat(j,i) = H_matrix_all_dets(j,i)
|
||||
enddo
|
||||
H_jj(i) = H_mat(i,i) + nuclear_repulsion
|
||||
h_mat(i,i) = H_mat(i,i) + nuclear_repulsion
|
||||
enddo
|
||||
provide nthreads_davidson
|
||||
call davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,h_mat)
|
||||
print*,'energies = ',energies
|
||||
!!! hcalc_template is the routine that computes v = H u
|
||||
!!! and you can use the routine "davidson_general_ext_rout"
|
||||
call davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,hcalc_template)
|
||||
print*,'energies = ',energies
|
||||
end
|
||||
|
||||
78
src/tools/fcidump_pyscf.irp.f
Normal file
78
src/tools/fcidump_pyscf.irp.f
Normal file
@ -0,0 +1,78 @@
|
||||
program fcidump
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Produce a regular `FCIDUMP` file from the |MOs| stored in the |EZFIO|
|
||||
! directory.
|
||||
!
|
||||
! To specify an active space, the class of the |MOs| have to set in the
|
||||
! |EZFIO| directory (see :ref:`qp_set_mo_class`).
|
||||
!
|
||||
! The :ref:`fcidump` program supports 3 types of |MO| classes :
|
||||
!
|
||||
! * the *core* orbitals which are always doubly occupied in the
|
||||
! calculation
|
||||
!
|
||||
! * the *deleted* orbitals that are never occupied in the calculation
|
||||
!
|
||||
! * the *active* orbitals that are occupied with a varying number of
|
||||
! electrons
|
||||
!
|
||||
END_DOC
|
||||
character*(128) :: output
|
||||
integer :: i_unit_output,getUnitAndOpen
|
||||
output=trim(ezfio_filename)//'.FCIDUMP'
|
||||
i_unit_output = getUnitAndOpen(output,'w')
|
||||
|
||||
integer :: i,j,k,l
|
||||
integer :: i1,j1,k1,l1
|
||||
integer :: i2,j2,k2,l2
|
||||
integer*8 :: m
|
||||
character*(2), allocatable :: A(:)
|
||||
|
||||
write(i_unit_output,*) '&FCI NORB=', n_act_orb, ', NELEC=', elec_num-n_core_orb*2, &
|
||||
', MS2=', (elec_alpha_num-elec_beta_num), ','
|
||||
allocate (A(n_act_orb))
|
||||
A = '1,'
|
||||
write(i_unit_output,*) 'ORBSYM=', (A(i), i=1,n_act_orb)
|
||||
write(i_unit_output,*) 'ISYM=0,'
|
||||
write(i_unit_output,*) '&end'
|
||||
deallocate(A)
|
||||
|
||||
integer(key_kind), allocatable :: keys(:)
|
||||
double precision, allocatable :: values(:)
|
||||
integer(cache_map_size_kind) :: n_elements, n_elements_max
|
||||
PROVIDE mo_two_e_integrals_in_map
|
||||
|
||||
double precision :: get_two_e_integral, integral
|
||||
|
||||
do l=1,n_act_orb
|
||||
l1 = list_act(l)
|
||||
do k=1,n_act_orb
|
||||
k1 = list_act(k)
|
||||
do j=l,n_act_orb
|
||||
j1 = list_act(j)
|
||||
do i=k,n_act_orb
|
||||
i1 = list_act(i)
|
||||
if (i1>=j1) then
|
||||
integral = get_two_e_integral(i1,j1,k1,l1,mo_integrals_map)
|
||||
if (dabs(integral) > mo_integrals_threshold) then
|
||||
write(i_unit_output,*) integral, i,k,j,l
|
||||
endif
|
||||
end if
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do j=1,n_act_orb
|
||||
j1 = list_act(j)
|
||||
do i=j,n_act_orb
|
||||
i1 = list_act(i)
|
||||
integral = mo_one_e_integrals(i1,j1) + core_fock_operator(i1,j1)
|
||||
if (dabs(integral) > mo_integrals_threshold) then
|
||||
write(i_unit_output,*) integral, i,j,0,0
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
write(i_unit_output,*) core_energy, 0, 0, 0, 0
|
||||
end
|
||||
Loading…
Reference in New Issue
Block a user