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qp2/src/cipsi/EZFIO.cfg
2022-04-13 13:25:39 +02:00

43 lines
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INI

[save_wf_after_selection]
type: logical
doc: If true, saves the wave function after the selection, before the diagonalization
interface: ezfio,provider,ocaml
default: False
[seniority_max]
type: integer
doc: Maximum number of allowed open shells. Using -1 selects all determinants
interface: ezfio,ocaml,provider
default: -1
[excitation_ref]
type: integer
doc: 1: Hartree-Fock determinant, 2:All determinants of the dominant configuration
interface: ezfio,ocaml,provider
default: 1
[excitation_max]
type: integer
doc: Maximum number of excitation with respect to the Hartree-Fock determinant. Using -1 selects all determinants
interface: ezfio,ocaml,provider
default: -1
[excitation_alpha_max]
type: integer
doc: Maximum number of excitation for alpha determinants with respect to the Hartree-Fock determinant. Using -1 selects all determinants
interface: ezfio,ocaml,provider
default: -1
[excitation_beta_max]
type: integer
doc: Maximum number of excitation for beta determinants with respect to the Hartree-Fock determinant. Using -1 selects all determinants
interface: ezfio,ocaml,provider
default: -1
[twice_hierarchy_max]
type: integer
doc: Twice the maximum hierarchy parameter (excitation degree plus half the seniority number). Using -1 selects all determinants
interface: ezfio,ocaml,provider
default: -1