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https://github.com/LCPQ/quantum_package
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947354366c
At each iteration saves the number of determinants, energy, pt2 correction, and energy+pt2
90 lines
3.2 KiB
Fortran
90 lines
3.2 KiB
Fortran
subroutine fci_iterations(n_determinants,energy,pt2)
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implicit none
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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 :: n_determinants
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double precision :: energy, pt2
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integer :: N_iterations_before
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integer :: N_iterations
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logical :: hasIter
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integer, allocatable :: n_determinants_list_before(:)
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real, allocatable :: energy_list_before(:)
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real, allocatable :: pt2_list_before(:)
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real, allocatable :: energy_pt2_list_before(:)
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integer, allocatable :: n_determinants_list(:)
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real, allocatable :: energy_list(:)
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real, allocatable :: pt2_list(:)
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real, allocatable :: energy_pt2_list(:)
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!call ezfio_has_hartree_fock_energy(has)
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!call ezfio_get_hartree_fock_energy(hf_energy_ref)
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!call ezfio_set_full_ci_zmq_energy(CI_energy(1))
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! IF THE ITERATION IS PAST 1
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! GET THE ITERATION NUMBER
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! AND INCREMENT BY 1
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call ezfio_has_fci_iterations_n_iter(hasIter)
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if (hasIter) then
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call ezfio_get_fci_iterations_n_iter(N_iterations_before)
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! OTHERWISE SET IT AT 1
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else
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N_iterations_before = 0
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endif
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!! IF THERE HAS ALREADY BEEN AN ITERATION
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!! GET THE ARRAYS
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if (hasIter) then
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allocate(n_determinants_list_before(N_iterations_before))
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allocate(energy_list_before(N_iterations_before))
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allocate(pt2_list_before(N_iterations_before))
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allocate(energy_pt2_list_before(N_iterations_before))
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call ezfio_get_fci_iterations_n_det(n_determinants_list_before)
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call ezfio_get_fci_iterations_energy(energy_list_before)
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call ezfio_get_fci_iterations_energy_pt2(energy_pt2_list_before)
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call ezfio_get_fci_iterations_pt2(pt2_list_before)
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endif
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N_iterations = N_iterations_before +1
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! RESET THE ITERATION NUMBER
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call ezfio_set_fci_iterations_n_iter(N_iterations)
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!!! NOW UPDATE ARRAY(N_iterations) = LATEST_UPDATE
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allocate(n_determinants_list(N_iterations))
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allocate(energy_list(N_iterations))
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allocate(pt2_list(N_iterations))
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allocate(energy_pt2_list(N_iterations))
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if (hasIter) then
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n_determinants_list(1:N_iterations_before) = n_determinants_list_before
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energy_list(1:N_iterations_before) = energy_list_before
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pt2_list(1:N_iterations_before) = pt2_list_before
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energy_pt2_list(1:N_iterations_before) = energy_pt2_list_before
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deallocate(n_determinants_list_before)
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deallocate(energy_list_before)
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deallocate(pt2_list_before)
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deallocate(energy_pt2_list_before)
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endif
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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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energy_pt2_list(N_iterations) = energy+pt2
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!!!! NOW RESET THE EZFIO VALUES
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call ezfio_set_fci_iterations_n_det(n_determinants_list)
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call ezfio_set_fci_iterations_energy(energy_list)
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call ezfio_set_fci_iterations_pt2(pt2_list)
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call ezfio_set_fci_iterations_energy_pt2(energy_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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deallocate(energy_pt2_list)
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end subroutine
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