added dav_dressed_ext_rout.irp.f
This commit is contained in:
Emmanuel Giner
parent
91937d5346
commit
9fd26ca1c8
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@ -209,7 +209,7 @@ ZeroMQ and its Fortran binding
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.. code:: bash
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cp f77_zmq_free.h ${QP_ROOT}/src/ZMQ/f77_zmq.h
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cp f77_zmq_free.h ${QP_ROOT}/src/zmq/f77_zmq.h
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Zlib
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@ -12,21 +12,21 @@ double precision function ao_value(i,r)
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integer :: power_ao(3)
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double precision :: accu,dx,dy,dz,r2
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num_ao = ao_nucl(i)
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power_ao(1:3)= ao_power(i,1:3)
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center_ao(1:3) = nucl_coord(num_ao,1:3)
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dx = (r(1) - center_ao(1))
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dy = (r(2) - center_ao(2))
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dz = (r(3) - center_ao(3))
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r2 = dx*dx + dy*dy + dz*dz
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dx = dx**power_ao(1)
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dy = dy**power_ao(2)
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dz = dz**power_ao(3)
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! power_ao(1:3)= ao_power(i,1:3)
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! center_ao(1:3) = nucl_coord(num_ao,1:3)
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! dx = (r(1) - center_ao(1))
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! dy = (r(2) - center_ao(2))
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! dz = (r(3) - center_ao(3))
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! r2 = dx*dx + dy*dy + dz*dz
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! dx = dx**power_ao(1)
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! dy = dy**power_ao(2)
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! dz = dz**power_ao(3)
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accu = 0.d0
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do m=1,ao_prim_num(i)
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beta = ao_expo_ordered_transp(m,i)
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accu += ao_coef_normalized_ordered_transp(m,i) * dexp(-beta*r2)
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enddo
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! do m=1,ao_prim_num(i)
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! beta = ao_expo_ordered_transp(m,i)
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! accu += ao_coef_normalized_ordered_transp(m,i) * dexp(-beta*r2)
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! enddo
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ao_value = accu * dx * dy * dz
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end
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@ -0,0 +1,485 @@
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subroutine davidson_general_ext_rout_dressed(u_in,H_jj,energies,sze,N_st,N_st_diag,dressing_state,dressing_vec,idress,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.
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!
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! u_in : guess coefficients on the various states. Overwritten
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! 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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! Initial guess vectors are not necessarily orthonormal
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END_DOC
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integer, intent(in) :: sze, N_st, N_st_diag,idress
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double precision, intent(inout) :: u_in(sze,N_st_diag)
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double precision, intent(inout) :: H_jj(sze)
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double precision, intent(out) :: energies(N_st_diag)
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double precision, intent(in) :: dressing_vec(sze,N_st)
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integer, intent(in) :: dressing_state
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logical, intent(out) :: converged
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external hcalc
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double precision :: f
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integer :: iter
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integer :: i,j,k,l,m
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double precision, external :: u_dot_v, u_dot_u
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integer :: k_pairs, kl
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integer :: iter2, itertot
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double precision, allocatable :: y(:,:), h(:,:), lambda(:)
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double precision, allocatable :: s_tmp(:,:)
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double precision :: diag_h_mat_elem
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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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logical :: state_ok(N_st_diag*davidson_sze_max)
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integer :: nproc_target
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integer :: order(N_st_diag)
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double precision :: cmax
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double precision, allocatable :: U(:,:), overlap(:,:)
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double precision, pointer :: W(:,:)
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logical :: disk_based
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double precision :: energy_shift(N_st_diag*davidson_sze_max)
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!!!! TO CHANGE !!!!
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integer :: idx_dress(1)
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idx_dress = idress
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if (dressing_state > 0) then
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do k=1,N_st
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do i=1,sze
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H_jj(i) += u_in(i,k) * dressing_vec(i,k)
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enddo
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enddo
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endif
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l = idx_dress(1)
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f = 1.0d0/u_in(l,1)
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include 'constants.include.F'
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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 = max(N_det_alpha_unique, N_det_beta_unique)+1
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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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+ 1.0d0*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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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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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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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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! 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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! 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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if (dressing_state > 0) then
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if (N_st == 1) then
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do istate=1,N_st_diag
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do i=1,sze
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W(i,shift+istate) += dressing_vec(i,1) *f * U(l,shift+istate)
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W(l,shift+istate) += dressing_vec(i,1) *f * U(i,shift+istate)
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enddo
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enddo
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else
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print*,'Not implemented yet for multi state ...'
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stop
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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), &
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! U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
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!
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! call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, &
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! dressing_vec, size(dressing_vec,1), s_tmp, size(s_tmp,1), &
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! 1.d0, W(1,shift+1), size(W,1))
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!
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!
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! call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
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! dressing_vec, size(dressing_vec,1), &
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! U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
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!
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! call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, &
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! psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
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! 1.d0, W(1,shift+1), size(W,1))
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endif
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endif
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! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
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! -------------------------------------------
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call dgemm('T','N', shift2, shift2, sze, &
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1.d0, U, size(U,1), W, size(W,1), &
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0.d0, h, size(h,1))
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call dgemm('T','N', shift2, shift2, sze, &
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1.d0, U, size(U,1), U, size(U,1), &
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0.d0, s_tmp, size(s_tmp,1))
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! Diagonalize h
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! ---------------
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integer :: lwork, info
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double precision, allocatable :: work(:)
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y = h
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lwork = -1
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allocate(work(1))
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call dsygv(1,'V','U',shift2,y,size(y,1), &
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s_tmp,size(s_tmp,1), lambda, work,lwork,info)
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lwork = int(work(1))
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deallocate(work)
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allocate(work(lwork))
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call dsygv(1,'V','U',shift2,y,size(y,1), &
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s_tmp,size(s_tmp,1), lambda, work,lwork,info)
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deallocate(work)
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if (info /= 0) then
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stop 'DSYGV Diagonalization failed'
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endif
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! Compute Energy for each eigenvector
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! -----------------------------------
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call dgemm('N','N',shift2,shift2,shift2, &
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1.d0, h, size(h,1), y, size(y,1), &
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0.d0, s_tmp, size(s_tmp,1))
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call dgemm('T','N',shift2,shift2,shift2, &
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1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
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0.d0, h, size(h,1))
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do k=1,shift2
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lambda(k) = h(k,k)
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enddo
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if (state_following) then
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overlap = -1.d0
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do k=1,shift2
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do i=1,shift2
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overlap(k,i) = dabs(y(k,i))
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enddo
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enddo
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do k=1,N_st
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cmax = -1.d0
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do i=1,N_st
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if (overlap(i,k) > cmax) then
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cmax = overlap(i,k)
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order(k) = i
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endif
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enddo
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do i=1,N_st_diag
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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, &
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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) + 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
|
||||
else
|
||||
write(*,'(1X,I3,1X,100(1X,F16.10,1X,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.d8) 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
|
||||
|
||||
! 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
|
||||
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
|
||||
|
||||
enddo
|
||||
|
||||
|
||||
call nullify_small_elements(sze,N_st_diag,U,size(U,1),threshold_davidson_pt2)
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
u_in(i,k) = U(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do k=1,N_st_diag
|
||||
energies(k) = lambda(k)
|
||||
enddo
|
||||
write_buffer = '======'
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||
enddo
|
||||
write(6,'(A)') trim(write_buffer)
|
||||
write(6,'(A)') ''
|
||||
call write_time(6)
|
||||
|
||||
deallocate(W)
|
||||
|
||||
deallocate ( &
|
||||
residual_norm, &
|
||||
U, overlap, &
|
||||
h, y, s_tmp, &
|
||||
lambda &
|
||||
)
|
||||
FREE nthreads_davidson
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,5 +1,5 @@
|
|||
|
||||
subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,hcalc)
|
||||
subroutine davidson_general_ext_rout(u_in,H_jj,energies,sze,N_st,N_st_diag_in,converged,hcalc)
|
||||
use mmap_module
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
@ -9,7 +9,7 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
|
|||
!
|
||||
! u_in : guess coefficients on the various states. Overwritten on exit
|
||||
!
|
||||
! dim_in : leftmost dimension of u_in
|
||||
! sze : leftmost dimension of u_in
|
||||
!
|
||||
! sze : Number of determinants
|
||||
!
|
||||
|
|
@ -21,9 +21,9 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
|
|||
!
|
||||
! hcalc subroutine to compute W = H U (see routine hcalc_template for template of input/output)
|
||||
END_DOC
|
||||
integer, intent(in) :: dim_in, sze, N_st, N_st_diag_in
|
||||
integer, intent(in) :: sze, N_st, N_st_diag_in
|
||||
double precision, intent(in) :: H_jj(sze)
|
||||
double precision, intent(inout) :: u_in(dim_in,N_st_diag_in)
|
||||
double precision, intent(inout) :: u_in(sze,N_st_diag_in)
|
||||
double precision, intent(out) :: energies(N_st)
|
||||
external hcalc
|
||||
|
||||
|
|
@ -157,19 +157,7 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
|
|||
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(W(sze,N_st_diag*itermax))
|
||||
|
||||
allocate( &
|
||||
! Large
|
||||
|
|
@ -398,7 +386,7 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
|
|||
write(6,'(A)') ''
|
||||
call write_time(6)
|
||||
|
||||
deallocate(W)
|
||||
deallocate(W)
|
||||
|
||||
deallocate ( &
|
||||
residual_norm, &
|
||||
|
|
|
|||
|
|
@ -8,12 +8,13 @@ program test_dav
|
|||
touch read_wf
|
||||
PROVIDE threshold_davidson nthreads_davidson
|
||||
call routine
|
||||
call test_dav_dress
|
||||
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
|
||||
integer :: dim_in,sze,N_st,N_st_diag_in
|
||||
logical :: converged
|
||||
integer :: i,j
|
||||
external hcalc_template
|
||||
|
|
@ -21,9 +22,8 @@ subroutine routine
|
|||
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))
|
||||
allocate(u_in(dim_in,N_st_diag_in),H_jj(sze),h_mat(sze,sze),energies(N_st_diag_in))
|
||||
u_in = 0.d0
|
||||
do i = 1, N_st
|
||||
u_in(1,i) = 1.d0
|
||||
|
|
@ -42,7 +42,38 @@ subroutine routine
|
|||
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)
|
||||
call davidson_general_ext_rout(u_in,H_jj,energies,sze,N_st,N_st_diag_in,converged,hcalc_template)
|
||||
print*,'energies = ',energies
|
||||
end
|
||||
|
||||
|
||||
subroutine test_dav_dress
|
||||
implicit none
|
||||
double precision, allocatable :: u_in(:,:), H_jj(:), energies(:)
|
||||
integer :: sze,N_st,N_st_diag_in,dressing_state
|
||||
logical :: converged
|
||||
integer :: i,j
|
||||
external hcalc_template
|
||||
double precision, allocatable :: dressing_vec(:)
|
||||
integer :: idress
|
||||
N_st = N_states
|
||||
N_st_diag_in = N_states_diag
|
||||
sze = N_det
|
||||
dressing_state = 0
|
||||
idress = 1
|
||||
!!!! MARK THAT u_in mut dimensioned with "N_st_diag_in" as a second dimension
|
||||
allocate(u_in(sze,N_st_diag_in),H_jj(sze),energies(N_st_diag_in))
|
||||
allocate(dressing_vec(sze))
|
||||
dressing_vec = 0.d0
|
||||
u_in = 0.d0
|
||||
do i = 1, N_st
|
||||
u_in(1,i) = 1.d0
|
||||
enddo
|
||||
do i = 1, sze
|
||||
H_jj(i) = H_matrix_all_dets(i,i) + nuclear_repulsion
|
||||
enddo
|
||||
print*,'dressing davidson '
|
||||
call davidson_general_ext_rout_dressed(u_in,H_jj,energies,sze,N_st,N_st_diag_in,dressing_state,dressing_vec,idress,converged,hcalc_template)
|
||||
print*,'energies(1) = ',energies(1)
|
||||
|
||||
end
|
||||
|
|
|
|||
|
|
@ -1,6 +1,9 @@
|
|||
|
||||
subroutine give_all_mos_at_r(r,mos_array)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! mos_array(i) = ith MO function evaluated at "r"
|
||||
END_DOC
|
||||
double precision, intent(in) :: r(3)
|
||||
double precision, intent(out) :: mos_array(mo_num)
|
||||
double precision :: aos_array(ao_num)
|
||||
|
|
|
|||
Loading…
Reference in New Issue