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113f0757ee
* 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
39 lines
745 B
INI
39 lines
745 B
INI
[energy]
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type: double precision
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doc: Calculated Selected FCI energy
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interface: ezfio
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[energy_pt2]
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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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