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quantum_package/plugins/FOBOCI/EZFIO.cfg
2016-02-17 17:15:54 +01:00

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.