mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-28 15:16:01 +01:00
131 lines
4.7 KiB
Fortran
131 lines
4.7 KiB
Fortran
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
|
|
if (N_det < N_states) then
|
|
return
|
|
endif
|
|
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
|
|
|