60 lines
1.5 KiB
INI
60 lines
1.5 KiB
INI
[max_dim_diis]
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type: integer
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doc: Maximum size of the DIIS extrapolation procedure
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interface: ezfio,provider,ocaml
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default: 15
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[threshold_diis]
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type: Threshold
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doc: Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.
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interface: ezfio,provider,ocaml
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default: 0.
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[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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[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: 500
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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.
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[scf_algorithm]
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type: character*(32)
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doc: Type of SCF algorithm used. Possible choices are [ Simple | DIIS]
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interface: ezfio,provider,ocaml
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default: DIIS
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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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[frozen_orb_scf]
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type: logical
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doc: If true, leave untouched all the orbitals defined as core and optimize all the orbitals defined as active with qp_set_mo_class
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interface: ezfio,provider,ocaml
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default: False
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[no_oa_or_av_opt]
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type: logical
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doc: If true, you set to zero all Fock elements between the orbital set to active and all the other orbitals
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interface: ezfio,provider,ocaml
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default: False
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