mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
23 lines
515 B
INI
23 lines
515 B
INI
[energy]
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type: double precision
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doc: Calculated Selected FCI energy
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interface: ezfio
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[energy_pt2]
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type: double precision
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doc: Calculated FCI energy + PT2
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interface: ezfio
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[threshold_generators_pt2]
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type: Threshold
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doc: Thresholds on generators (fraction of the norm) for final PT2 calculation
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interface: ezfio,provider,ocaml
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default: 0.999
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[threshold_selectors_pt2]
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type: Threshold
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doc: Thresholds on selectors (fraction of the norm) for final PT2 calculation
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interface: ezfio,provider,ocaml
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default: 1.
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