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quantum_package/plugins/Perturbation/EZFIO.cfg
2015-06-18 15:04:44 +02:00

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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