mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
54 lines
1.3 KiB
INI
54 lines
1.3 KiB
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
|
||
|
|
|