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55 lines
1.2 KiB
ReStructuredText
55 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 in the EZFIO directory.
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This programs runs the stochastic PT2 correction on all "n_states" wave function stored in the EZFIO folder (see :option:`determinant n_states`).
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The option for the PT2 correction are the "pt2_relative_error" which is the relative stochastic
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error on the PT2 to reach before stopping the stochastic sampling. (see :option:`perturbation pt2_relative_error`)
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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:`state_average_weight`
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* :c:data:`threshold_generators`
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