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qp2/src/perturbation/EZFIO.cfg
2019-01-25 11:39:31 +01:00

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INI

[do_pt2]
type: logical
doc: If `True`, compute the |PT2| contribution
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
[pt2_relative_error]
type: Normalized_float
doc: Stop stochastic |PT2| when the relative error is smaller than `PT2_relative_error`
interface: ezfio,provider,ocaml
default: 0.002
[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 :math:`{E_{CI}-E_{HF}}/{E_{CI}+E_{PT2} - E_{HF}}`.
interface: ezfio,provider,ocaml
default: 1.00