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61 lines
1.2 KiB
ReStructuredText
61 lines
1.2 KiB
ReStructuredText
.. _pt2:
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.. program:: pt2
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===
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pt2
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===
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Second order perturbative correction to the wave function contained
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in the |EZFIO| directory.
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This programs runs the stochastic |PT2| correction on all
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:option:`determinants n_states` wave functions stored in the |EZFIO|
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directory.
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The main option for the |PT2| correction is the
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:option:`perturbation pt2_relative_error` which is the relative
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stochastic error on the |PT2| to reach before stopping the
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sampling.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`is_zmq_slave`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`psi_energy`
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* :c:data:`threshold_generators`
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* :c:data:`read_wf`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`run`
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* :c:func:`run_slave_cipsi`
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Touches:
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.. hlist::
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:columns: 3
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`mo_coef`
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* :c:data:`distributed_davidson`
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* :c:data:`level_shift`
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* :c:data:`mo_coef`
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* :c:data:`pt2_e0_denominator`
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* :c:data:`pt2_stoch_istate`
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* :c:data:`read_wf`
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* :c:data:`selection_weight`
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* :c:data:`state_average_weight`
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* :c:data:`threshold_generators`
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