[energy]
type: double precision
doc: Calculated Selected |FCI| energy
interface: ezfio
size: (determinants.n_states)

[energy_pt2]
type: double precision
doc: Calculated |FCI| energy + |PT2|
interface: ezfio
size: (determinants.n_states)

[state_following_casscf]
type: logical
doc: If |true|, the CASSCF will try to follow the guess CI vector and orbitals
interface: ezfio,provider,ocaml
default: False


[diag_hess_cas]
type: logical
doc: If |true|, only the DIAGONAL part of the hessian is retained for the CASSCF
interface: ezfio,provider,ocaml
default: False

[hess_cv_cv]
type: logical
doc: If |true|, the core-virtual - core-virtual part of the hessian is computed
interface: ezfio,provider,ocaml
default: True


[level_shift_casscf]
type: Positive_float
doc: Energy shift on the virtual MOs to improve SCF convergence
interface: ezfio,provider,ocaml
default: 0.005


[fast_2rdm]
type: logical
doc: If true, the two-rdm are computed with a fast algo
interface: ezfio,provider,ocaml
default: True

[criterion_casscf]
type: character*(32)
doc: choice of the criterion for the convergence of the casscf: can be  energy  or  gradients  or e_pt2
interface: ezfio, provider, ocaml
default: e_pt2

[thresh_casscf]
type: Threshold
doc: Threshold on the convergence of the CASCF energy.
interface: ezfio,provider,ocaml
default: 1.e-06


[pt2_min_casscf]
type: Threshold
doc: Minimum value of the pt2_max parameter for the CIPSI in the CASSCF iterations.
interface: ezfio,provider,ocaml
default: 1.e-04

[n_big_act_orb]
type: integer
doc: Number of active orbitals from which the active space is considered as large, and therefore pt2_min_casscf is activated.
interface: ezfio,provider,ocaml
default: 16

[adaptive_pt2_max]
type: logical
doc: If |true|, the pt2_max value in the CIPSI iterations will automatically adapt, otherwise it is fixed at the value given in the EZFIO folder
interface: ezfio,provider,ocaml
default: True
