55 lines
1.2 KiB
INI
55 lines
1.2 KiB
INI
[thresh_scf]
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type: Threshold
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doc: Threshold on the convergence of the Hartree Fock energy
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interface: ezfio,provider,ocaml
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default: 1.e-10
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[exchange_functional]
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type: character*(256)
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doc: name of the exchange functional
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interface: ezfio, provider, ocaml
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default: "LDA"
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[correlation_functional]
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type: character*(256)
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doc: name of the correlation functional
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interface: ezfio, provider, ocaml
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default: "LDA"
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[HF_exchange]
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type: double precision
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doc: Percentage of HF exchange in the DFT model
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interface: ezfio,provider,ocaml
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default: 0.
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[n_it_scf_max]
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type: Strictly_positive_int
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doc: Maximum number of SCF iterations
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interface: ezfio,provider,ocaml
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default: 200
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[level_shift]
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type: Positive_float
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doc: Energy shift on the virtual MOs to improve SCF convergence
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interface: ezfio,provider,ocaml
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default: 0.5
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[mo_guess_type]
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type: MO_guess
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doc: Initial MO guess. Can be [ Huckel | HCore ]
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interface: ezfio,provider,ocaml
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default: Huckel
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[energy]
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type: double precision
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doc: Calculated HF energy
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interface: ezfio
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[no_oa_or_av_opt]
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type: logical
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doc: If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure
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interface: ezfio,provider,ocaml
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default: False
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