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33 lines
648 B
ReStructuredText
33 lines
648 B
ReStructuredText
.. _print_e_conv:
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.. program:: print_e_conv
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============
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print_e_conv
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============
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program that prints in a human readable format the convergence of the CIPSI algorithm.
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for all istate, this program produces
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* a file "EZFIO.istate.conv" containing the variational and var+PT2 energies as a function of N_det
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* for istate > 1, a file EZFIO.istate.delta_e.conv containing the energy difference (both var and var+PT2) with the ground state as a function of N_det
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ezfio_filename`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`routine_e_conv`
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