quantum_package/plugins/FOBOCI/EZFIO.cfg

[threshold_lmct]
type: double precision
doc: threshold to select the pertinent LMCT excitations at second order
interface: ezfio,provider,ocaml
default: 0.01


[threshold_mlct]
type: double precision
doc: threshold to select the pertinent MLCT excitations at second order
interface: ezfio,provider,ocaml
default: 0.01

[threshold_fobo_dm]
type: double precision
doc: threshold to eliminate small density matrix elements in the fobo procedure
interface: ezfio,provider,ocaml
default: 0.00001

[do_it_perturbative]
type: logical
doc: if true, when a given 1h or 1p determinant is not selected because of its perturbation estimate, then if its coefficient is lower than threshold_perturbative, it is acounted in the FOBOCI differential density matrices
interface: ezfio,provider,ocaml
default: .False.

[threshold_perturbative]
type: double precision
doc: when do_it_perturbative is True, threshold_perturbative select if a given determinant ia selected or not for beign taken into account in the FOBO-SCF treatment. In practive, if the coefficient is larger then threshold_perturbative it means that it not selected as the perturbation should not be too importan. A value of 0.01 is in general OK.
interface: ezfio,provider,ocaml
default: 0.001

[speed_up_convergence_foboscf]
type: logical
doc: if true, the threshold of the FOBO-SCF algorithms are increased with the iterations
interface: ezfio,provider,ocaml
default: .True.


[dressing_2h2p]
type: logical
doc: if true, you do dress with 2h2p excitations each FOBOCI matrix
interface: ezfio,provider,ocaml
default: .False.

[second_order_h]
type: logical
doc: if true, you do the FOBOCI calculation using second order intermediate Hamiltonian
interface: ezfio,provider,ocaml
default: .False.

[do_all_2p]
type: logical
doc: if true, you do all 2p type excitation on the LMCT
interface: ezfio,provider,ocaml
default: .True.

[selected_fobo_ci]
type: logical
doc: if true, for each CI step you will run a CIPSI calculation that stops at  pt2_max 
interface: ezfio,provider,ocaml
default: .False.