2015-03-30 17:36:39 +02:00
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[N_det_max_cisd_sc2]
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type: Det_number_max
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doc: Get n_det_max_cisd_sc2 from EZFIO file
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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 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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[energy]
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type: double precision
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2015-04-01 15:50:34 +02:00
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doc: Calculated CISD_SC2 energy of ground_state
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2015-03-30 17:36:39 +02:00
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interface: output
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[energy_pt2]
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type: double precision
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2015-04-01 15:50:34 +02:00
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doc: Calculated CISD_SC2 energy+pt2 of ground_state
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2015-03-30 17:36:39 +02:00
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interface: output
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