mirror of
https://github.com/LCPQ/quantum_package
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30 lines
598 B
INI
30 lines
598 B
INI
[N_det_max_cisd_sc2]
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type: Det_number_max
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doc: Max number of determinants
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interface: input
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default: 10000
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[do_pt2_end]
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type: logical
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doc: If true, compute the PT2 at the end of the selection
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interface: input
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default: True
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[PT2_max]
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type: PT2_energy
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doc: The selection process stops when the largest PT2 (for all the states) is lower
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than abs(pt2_max)
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interface: input
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default: 0.0001
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[energy]
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type: double precision
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doc: Calculated CISD_SC2 energy of ground_state
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interface: output
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[energy_pt2]
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type: double precision
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doc: Calculated CISD_SC2 energy+pt2 of ground_state
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interface: output
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