mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-03 12:43:52 +01:00
63 lines
2.0 KiB
INI
63 lines
2.0 KiB
INI
[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.
|
|
|