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ReStructuredText
18 lines
541 B
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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File: :file:`fci/pt2.irp.f` |