mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
19 lines
527 B
INI
19 lines
527 B
INI
[do_pt2_end]
|
|
type: logical
|
|
doc: If true, compute the PT2 at the end of the selection
|
|
interface: ezfio,provider,ocaml
|
|
default: True
|
|
|
|
[PT2_max]
|
|
type: PT2_energy
|
|
doc: The selection process stops when the largest PT2 (for all the state) is lower
|
|
than pt2_max in absolute value
|
|
interface: ezfio,provider,ocaml
|
|
default: 0.0001
|
|
|
|
[var_pt2_ratio]
|
|
type: Normalized_float
|
|
doc: The selection process stops when the energy ratio variational/(variational+PT2)
|
|
is equal to var_pt2_ratio
|
|
interface: ezfio,provider,ocaml
|
|
default: 0.75 |