mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
31 lines
782 B
INI
31 lines
782 B
INI
|
[threshold_singles]
|
||
|
|
type: double precision
|
||
|
|
doc: threshold to select the pertinent single 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, you do the FOBOCI calculation perturbatively
|
||
|
|
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.
|
||
|
|
|