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https://github.com/LCPQ/quantum_package
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31 lines
395 B
ReStructuredText
31 lines
395 B
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.. _champ:
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.. program:: champ
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.. default-role:: option
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===============
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CHAMP Interface
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===============
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For multi-state calculations, to extract state 2 use:
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.. code-block:: bash
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QP_STATE=2 qp_run save_for_champ x.ezfio
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(state 1 is the ground state).
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EZFIO parameters
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----------------
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.. option:: ci_threshold
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Threshold on the CI coefficients as in QMCChem
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Default: 1.e-8
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