quantum_package/plugins/Hartree_Fock/EZFIO.cfg

[threshold_overlap_ao_eigenvalues]
type: Threshold
doc: Threshold on the magnitude of the smallest eigenvalues of the overlap matrix in the AO basis
interface: ezfio,provider,ocaml
default: 1.e-6

[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: 0.0

[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

[no_oa_or_av_opt]
type: logical
doc: If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure
interface: ezfio,provider,ocaml
default: False