mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-19 04:22:36 +01:00
39 lines
783 B
INI
39 lines
783 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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[iterative_save]
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type: integer
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doc: Save data at each iteration : 1(Append) | 2(Overwrite) | 3(NoSave)
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interface: ezfio,ocaml
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default: 3
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[n_iter]
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interface: ezfio
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doc: number of iterations
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type:integer
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[n_det_iter]
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interface: ezfio
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doc: number of determinants at iteration
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type: integer
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size: (full_ci_zmq.n_iter)
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[energy_iter]
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interface: ezfio
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doc: The energy without a pt2 correction for n_det
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type: double precision
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size: (full_ci_zmq.n_iter,determinants.n_states)
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[pt2_iter]
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interface: ezfio
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doc: The pt2 correction for n_det
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type: double precision
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size: (full_ci_zmq.n_iter,determinants.n_states)
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