2015-04-10 00:45:09 +02:00
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[N_det_max_cas_sd]
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type: Det_number_max
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doc: Max number of determinants in the wave function
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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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2015-04-13 09:51:36 +02:00
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default: True
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2015-04-10 00:45:09 +02:00
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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 state is lower
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than pt2_max in absolute value
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interface: input
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default: 0.0001
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[var_pt2_ratio]
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type: Normalized_float
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doc: The selection process stops when the energy ratio variational/(variational+PT2)
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is equal to var_pt2_ratio
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interface: input
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default: 0.75
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[energy]
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type: double precision
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doc: "Calculated CAS-SD energy"
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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 selected CAS-SD energy with PT2 correction"
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interface: output
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