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https://github.com/LCPQ/quantum_package
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38 lines
521 B
ReStructuredText
38 lines
521 B
ReStructuredText
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.. _iterations:
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.. program:: iterations
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.. default-role:: option
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=============
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IterativeSave
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=============
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Module which saves the computed energies for an extrapolation to the |FCI| limit.
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EZFIO parameters
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----------------
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.. option:: n_iter
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Number of saved iterations
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Default: 1
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.. option:: n_det_iterations
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Number of determinants at each iteration
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.. option:: energy_iterations
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The variational energy at each iteration
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.. option:: pt2_iterations
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The |PT2| correction at each iteration
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