subroutine dump_fci_iterations_value(n_determinants,energy,pt2) implicit none ! Not using an irp.f90 environment because the SAVE statement is needed for simpler code ! BEGIN_DOC !! Output the number of determinants, energy, and pt2 correction at each iteration ! END_DOC integer, intent(in) :: n_determinants double precision, intent(in) :: energy(N_states), pt2(N_states) integer :: N_iterations integer, allocatable :: n_determinants_list(:) double precision, allocatable :: energy_list(:,:) double precision, allocatable :: pt2_list(:,:) integer :: saveMethod logical :: hasIter logical,save :: firstAccess=.TRUE. !! every update of firstAccess will be saved double precision, allocatable :: extrapolated_energy(:,:) integer :: i,k !!! Check to ensure that we should save iterations (default is Append) ! saveMethod: 1==Append, 2==Overwrite, 3==NoSave call ezfio_get_full_ci_zmq_iterative_save(saveMethod) !!! Check we are saving data if (saveMethod/=3) then !!! If the iteration number exists get it !!! otherwise set it to zero call ezfio_has_full_ci_zmq_n_iter(hasIter) if (hasIter) then call ezfio_get_full_ci_zmq_n_iter(N_iterations) else N_iterations=0 endif !!! If it is append we don't have to do any more checks !!! N_iterations will be correct now. !!! If we should overwrite and this is the first time !!! Then we need to reset N_iterations to zero if ((saveMethod==2).AND.(firstAccess)) then N_iterations=0 endif !! Now allocate the array for entire size needed allocate(extrapolated_energy(N_iterations+1,N_states)) allocate(n_determinants_list(N_iterations+1)) allocate(energy_list(N_states,N_iterations+1)) allocate(pt2_list(N_states,N_iterations+1)) !!! Pull previously written data !!! Unless it is at the beginning of a new/restarted calculation if((hasIter).AND.(N_iterations>0)) then call ezfio_get_full_ci_zmq_n_det_iter(n_determinants_list) call ezfio_get_full_ci_zmq_energy_iter(energy_list) call ezfio_get_full_ci_zmq_pt2_iter(pt2_list) endif !! Now increment to the current iteration N_iterations = N_iterations+1 !! Add the data from latest iteration n_determinants_list(N_iterations) = n_determinants energy_list(:,N_iterations) = energy(:) pt2_list(:,N_iterations) = pt2(:) if (N_iterations > 2) then write(*,'(A)') '' write(*,'(A)') 'Extrapolated energies' write(*,'(A)') '------------------------' write(*,'(A)') '' do i=1, min(N_states,N_det) call extrapolate_data(N_iterations, energy_list(i,1:N_iterations), pt2_list(i,1:N_iterations), extrapolated_energy(1:N_iterations,i)) enddo print *, '' print *, 'State ', 1 print *, '' write(*,*) '=========== ', '===================' write(*,*) 'minimum PT2 ', 'Extrapolated energy' write(*,*) '=========== ', '===================' do k=2,min(N_iterations,8) write(*,'(F11.4,2X,F18.8)') pt2_list(1,N_iterations+1-k), extrapolated_energy(k,1) enddo write(*,*) '=========== ', '===================' do i=2, min(N_states,N_det) print *, '' print *, 'State ', i print *, '' write(*,*) '=========== ', '=================== ', '=================== ', '===================' write(*,*) 'minimum PT2 ', 'Extrapolated energy ', ' Excitation (a.u) ', ' Excitation (eV) ' write(*,*) '=========== ', '=================== ', '=================== ', '===================' do k=2,min(N_iterations,8) write(*,'(F11.4,X,3(X,F18.8))') pt2_list(i,N_iterations+1-k), extrapolated_energy(k,i), & extrapolated_energy(k,i) - extrapolated_energy(k,1), & (extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0 enddo write(*,*) '=========== ', '=================== ', '=================== ', '===================' enddo print *, '' endif ! Reset the iteration number call ezfio_set_full_ci_zmq_n_iter(N_iterations) !!!! Now reset the ezfio values !!!! To include the latest data call ezfio_set_full_ci_zmq_n_det_iter(n_determinants_list) call ezfio_set_full_ci_zmq_energy_iter(energy_list) call ezfio_set_full_ci_zmq_pt2_iter(pt2_list) deallocate(n_determinants_list) deallocate(energy_list) deallocate(pt2_list) endif !!! set first access to false !!! it will be saved firstAccess=.FALSE. end subroutine