mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
23 lines
515 B
INI
23 lines
515 B
INI
[energy]
|
|
type: double precision
|
|
doc: Calculated Selected FCI energy
|
|
interface: ezfio
|
|
|
|
[energy_pt2]
|
|
type: double precision
|
|
doc: Calculated FCI energy + PT2
|
|
interface: ezfio
|
|
|
|
[threshold_generators_pt2]
|
|
type: Threshold
|
|
doc: Thresholds on generators (fraction of the norm) for final PT2 calculation
|
|
interface: ezfio,provider,ocaml
|
|
default: 0.999
|
|
|
|
[threshold_selectors_pt2]
|
|
type: Threshold
|
|
doc: Thresholds on selectors (fraction of the norm) for final PT2 calculation
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.
|
|
|