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qp2/src/scf_utils/EZFIO.cfg
2019-01-25 11:39:31 +01:00

54 lines
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INI

[max_dim_diis]
type: integer
doc: Maximum size of the DIIS extrapolation procedure
interface: ezfio,provider,ocaml
default: 15
[threshold_diis]
type: Threshold
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.
interface: ezfio,provider,ocaml
default: 0.
[thresh_scf]
type: Threshold
doc: Threshold on the convergence of the Hartree Fock energy.
interface: ezfio,provider,ocaml
default: 1.e-10
[n_it_scf_max]
type: Strictly_positive_int
doc: Maximum number of SCF iterations
interface: ezfio,provider,ocaml
default: 500
[level_shift]
type: Positive_float
doc: Energy shift on the virtual MOs to improve SCF convergence
interface: ezfio,provider,ocaml
default: 0.
[scf_algorithm]
type: character*(32)
doc: Type of SCF algorithm used. Possible choices are [ Simple | DIIS]
interface: ezfio,provider,ocaml
default: DIIS
[mo_guess_type]
type: MO_guess
doc: Initial MO guess. Can be [ Huckel | HCore ]
interface: ezfio,provider,ocaml
default: Huckel
[energy]
type: double precision
doc: Calculated HF energy
interface: ezfio
[frozen_orb_scf]
type: logical
doc: If true, leave untouched all the orbitals defined as core and optimize all the orbitals defined as active with qp_set_mo_class
interface: ezfio,provider,ocaml
default: False