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Added save iterations to Full_CI_ZMQ (#203)
* Added/Updated files to save iterations Modified EZFIO.cfg to include iteratively saved data if the keyword of "full_ci_zmq/iterative" is set to true in the ezfio. The default is false. Will save the number of total iterations in full_ci_zmq/n_iter Saves the number of determinants in full_ci_zmq/n_det_iter Saves the energy in full_ci_zmq/energy_iter. Saves the energy_pt2 in full_ci_zmq/energybefore_pt2_iter These results are the same as the output of the program at every iteration. Modified fci_zmq.irp.f to include calls to fci_iterations.irp.f at each iteration (starting at N_det==1 and including the final call to do the final pt2 correction) Created fci_iterations as a subroutine to save the number of determinants, energy, and energy+pt2 for every iteration and saves the results in the full_ci_zmq output directory. * Updated files to include 3 save options Updated "iterative" in EZFIO.cfg to be an integer that can take the values of 1 (Append), 2 (Overwrite), or 3 (Do not save). Updated fci_iterations to be simpler and include the three options. Also updated the output so that only N_det, energy, and pt2 are output. The user must manipulate from there. * Delete fci_iterations.irp.f The file was modified and moved to fci_iterations.f90 * Fixed the comments * Rename fci_iterations to dump_fci_iterations_value Changed name to be clear on purpose. * Updated files for iterative saving Renamed fci_iterations to dump_fci_iterations_value for clarity In EZFIO.cfg changed keyword "iterative" to "iterative_save" for clarity Update dump_fci_iterations_value with "iterative_save" keyword Removed call to dump_fci_iterations on line 27 in fci_zmq Updated fci_zmq with the name change for calls * Delete fci_zmq.irp.f * Delete fci_zmq_pt2.irp.f * Delete EZFIO.cfg * Get latest updates from master * Added calls to dump_fci_iterations_value * Readded dump_fci_iterations_value * Updated EZFIO.cfg
This commit is contained in:
madgal
Anthony Scemama
parent
5b70d171fe
commit
113f0757ee
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@ -8,4 +8,31 @@ type: double precision
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doc: Calculated FCI energy + PT2
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interface: ezfio
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[iterative_save]
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type: integer
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doc: Save data at each iteration : 1(Append) | 2(Overwrite) | 3(NoSave)
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interface: ezfio,ocaml
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default: 1
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[n_iter]
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interface: ezfio
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doc: number of iterations
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type:integer
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[n_det_iter]
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interface: ezfio
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doc: number of determinants at iteration
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type: integer
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size: (full_ci_zmq.n_iter)
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[energy_iter]
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interface: ezfio
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doc: The energy without a pt2 correction for n_det
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type: double precision
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size: (full_ci_zmq.n_iter)
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[pt2_iter]
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interface: ezfio
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doc: The pt2 correction for n_det
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type: double precision
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size: (full_ci_zmq.n_iter)
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83
plugins/Full_CI_ZMQ/dump_fci_iterations_value.f90
Normal file
83
plugins/Full_CI_ZMQ/dump_fci_iterations_value.f90
Normal file
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@ -0,0 +1,83 @@
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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 :: n_determinants
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double precision :: energy, pt2
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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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!!! 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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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(n_determinants_list(N_iterations+1))
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allocate(energy_list(N_iterations+1))
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allocate(pt2_list(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(1:N_iterations))
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call ezfio_get_full_ci_zmq_energy_iter(energy_list(1:N_iterations))
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call ezfio_get_full_ci_zmq_pt2_iter(pt2_list(1:N_iterations))
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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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! 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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@ -44,6 +44,7 @@ program fci_zmq
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print *, 'E+PT2 = ', CI_energy(k) + pt2(k)
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print *, '-----'
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enddo
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call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data
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endif
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@ -135,7 +136,7 @@ program fci_zmq
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call save_wavefunction
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call ezfio_set_full_ci_zmq_energy(CI_energy(1))
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call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
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call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data
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enddo
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endif
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@ -144,6 +145,7 @@ program fci_zmq
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call diagonalize_CI
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call save_wavefunction
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call ezfio_set_full_ci_zmq_energy(CI_energy(1))
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call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data
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endif
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if (do_pt2) then
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@ -163,6 +165,7 @@ program fci_zmq
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call ZMQ_selection(0, pt2) ! Deterministic PT2
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endif
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call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
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call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data
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endif
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