mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-11-07 06:33:40 +01:00
84 lines
2.0 KiB
INI
84 lines
2.0 KiB
INI
[cc_thresh_conv]
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type: double precision
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doc: Threshold for the convergence of the residual equations.
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interface: ezfio,ocaml,provider
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default: 1e-6
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[cc_max_iter]
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type: integer
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doc: Maximum number of iterations.
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interface: ezfio,ocaml,provider
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default: 100
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[cc_diis_depth]
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type: integer
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doc: Maximum depth of the DIIS, i.e., maximum number of iterations that the DIIS keeps in memory. Warning, we allocate matrices with the diis depth at the beginning without update. If you don't have enough memory it should crash in memory.
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interface: ezfio,ocaml,provider
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default: 8
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[cc_level_shift]
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type: double precision
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doc: Level shift for the CC
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interface: ezfio,ocaml,provider
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default: 0.0
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[cc_level_shift_guess]
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type: double precision
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doc: Level shift for the guess of the CC amplitudes
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interface: ezfio,ocaml,provider
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default: 0.0
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[cc_update_method]
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type: character*(32)
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doc: Method used to update the CC amplitudes. none -> normal, diis -> with diis.
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interface: ezfio,ocaml,provider
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default: diis
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[cc_guess_t1]
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type: character*(32)
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doc: Guess used to initialize the T1 amplitudes. none -> 0, MP -> perturbation theory, read -> read from disk.
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interface: ezfio,ocaml,provider
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default: MP
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[cc_guess_t2]
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type: character*(32)
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doc: Guess used to initialize the T2 amplitudes. none -> 0, MP -> perturbation theory, read -> read from disk.
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interface: ezfio,ocaml,provider
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default: MP
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[io_amplitudes]
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type: Disk_access
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doc: Read/Write |CCSD| amplitudes from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[cc_par_t]
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type: logical
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doc: If true, the CCSD(T) will be computed.
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interface: ezfio,ocaml,provider
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default: False
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[cc_dev]
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type: logical
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doc: Only for dev purposes.
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interface: ezfio,ocaml,provider
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default: False
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[cc_ref]
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type: integer
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doc: Index of the reference determinant in psi_det for CC calculation.
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interface: ezfio,ocaml,provider
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default: 1
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[energy]
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type: double precision
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doc: CCSD energy
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interface: ezfio
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[energy_t]
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type: double precision
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doc: CCSD(T) energy
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interface: ezfio
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