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quantum_package/plugins/Perturbation/EZFIO.cfg
2017-04-21 23:33:35 +02:00

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[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
[correlation_energy_ratio_max]
type: Normalized_float
doc: The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules)
Defined as (E_CI-E_HF)/ (E_CI+PT2 - E_HF). (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.