mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 03:53:29 +01:00
42 lines
878 B
INI
42 lines
878 B
INI
[tcscf_energy]
|
|
type: Threshold
|
|
doc: TC-SCF ENERGY
|
|
interface: ezfio
|
|
|
|
[converged_tcscf]
|
|
type: logical
|
|
doc: If |true|, tc-scf has converged
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[max_dim_diis_tcscf]
|
|
type: integer
|
|
doc: Maximum size of the DIIS extrapolation procedure
|
|
interface: ezfio,provider,ocaml
|
|
default: 15
|
|
|
|
[level_shift_tcscf]
|
|
type: Positive_float
|
|
doc: Energy shift on the virtual MOs to improve TCSCF convergence
|
|
interface: ezfio,provider,ocaml
|
|
default: 0.
|
|
|
|
[thresh_tcscf]
|
|
type: Threshold
|
|
doc: Threshold on the convergence of the Hartree Fock energy.
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.e-8
|
|
|
|
[n_it_tcscf_max]
|
|
type: Strictly_positive_int
|
|
doc: Maximum number of SCF iterations
|
|
interface: ezfio,provider,ocaml
|
|
default: 50
|
|
|
|
[tc_Brillouin_Right]
|
|
type: logical
|
|
doc: If |true|, impose only right-Brillouin condition
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|