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