mirror of
https://github.com/LCPQ/quantum_package
synced 2024-09-06 19:34:45 +02:00
41 lines
1.2 KiB
INI
41 lines
1.2 KiB
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. (Obsolete. Need to be removed)
|
|
interface: ezfio,provider,ocaml
|
|
default: 0.75
|
|
|
|
[correlation_energy_ratio_max]
|
|
type: Normalized_float
|
|
doc: The selection process stops at a fixed correlation ratio (usefull for getting same accuracy between molecules)
|
|
Defined as (E_CI-E_HF)/ (E_CI+PT2 - E_HF)
|
|
If Ratio==1 it will not be used. (E_HF) is not required.
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.00
|
|
|
|
[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.
|
|
|