mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 11:33:29 +01:00
37 lines
1.1 KiB
INI
37 lines
1.1 KiB
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
|
||
|
|