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Created copied fci_iterations to this directory

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madgal 2017-06-13 15:09:47 -05:00 committed by GitHub
parent 0fda9dcddc
commit 35589f6142
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plugins/fci_iterations/fci_iterations.irp.f Normal file
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subroutine fci_iterations(n_determinants,energy,pt2)
implicit none
BEGIN_DOC
! Output the number of determinants, energy, and pt2 correction at each iteration
END_DOC
integer :: n_determinants
double precision :: energy, pt2
integer :: N_iterations_before
integer :: N_iterations
logical :: hasIter
integer, allocatable :: n_determinants_list_before(:)
real, allocatable :: energy_list_before(:)
real, allocatable :: pt2_list_before(:)
real, allocatable :: energy_pt2_list_before(:)
integer, allocatable :: n_determinants_list(:)
real, allocatable :: energy_list(:)
real, allocatable :: pt2_list(:)
real, allocatable :: energy_pt2_list(:)
!call ezfio_has_hartree_fock_energy(has)
!call ezfio_get_hartree_fock_energy(hf_energy_ref)
!call ezfio_set_full_ci_zmq_energy(CI_energy(1))
! IF THE ITERATION IS PAST 1
! GET THE ITERATION NUMBER
! AND INCREMENT BY 1
call ezfio_has_fci_iterations_n_iter(hasIter)
if (hasIter) then
call ezfio_get_fci_iterations_n_iter(N_iterations_before)
! OTHERWISE SET IT AT 1
else
N_iterations_before = 0
endif
!! IF THERE HAS ALREADY BEEN AN ITERATION
!! GET THE ARRAYS
if (hasIter) then
allocate(n_determinants_list_before(N_iterations_before))
allocate(energy_list_before(N_iterations_before))
allocate(pt2_list_before(N_iterations_before))
allocate(energy_pt2_list_before(N_iterations_before))
call ezfio_get_fci_iterations_n_det(n_determinants_list_before)
call ezfio_get_fci_iterations_energy(energy_list_before)
call ezfio_get_fci_iterations_energy_pt2(energy_pt2_list_before)
call ezfio_get_fci_iterations_pt2(pt2_list_before)
endif
N_iterations = N_iterations_before +1
! RESET THE ITERATION NUMBER
call ezfio_set_fci_iterations_n_iter(N_iterations)
!!! NOW UPDATE ARRAY(N_iterations) = LATEST_UPDATE
allocate(n_determinants_list(N_iterations))
allocate(energy_list(N_iterations))
allocate(pt2_list(N_iterations))
allocate(energy_pt2_list(N_iterations))
if (hasIter) then
n_determinants_list(1:N_iterations_before) = n_determinants_list_before
energy_list(1:N_iterations_before) = energy_list_before
pt2_list(1:N_iterations_before) = pt2_list_before
energy_pt2_list(1:N_iterations_before) = energy_pt2_list_before
deallocate(n_determinants_list_before)
deallocate(energy_list_before)
deallocate(pt2_list_before)
deallocate(energy_pt2_list_before)
endif
n_determinants_list(N_iterations) = n_determinants
energy_list(N_iterations) = energy
pt2_list(N_iterations) = pt2
energy_pt2_list(N_iterations) = energy+pt2
!!!! NOW RESET THE EZFIO VALUES
call ezfio_set_fci_iterations_n_det(n_determinants_list)
call ezfio_set_fci_iterations_energy(energy_list)
call ezfio_set_fci_iterations_pt2(pt2_list)
call ezfio_set_fci_iterations_energy_pt2(energy_pt2_list)
deallocate(n_determinants_list)
deallocate(energy_list)
deallocate(pt2_list)
deallocate(energy_pt2_list)
end subroutine