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Anthony Scemama 2019-01-30 17:23:49 +01:00
parent 876c9d5fb4
commit 55baae2e11
1 changed files with 3 additions and 5 deletions
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8
src/perturbation/EZFIO.cfg
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@ -6,21 +6,19 @@ default: True
[pt2_max] [pt2_max]
type: PT2_energy type: PT2_energy
doc: The selection process stops when the largest |PT2| (for all the state) is lower doc: The selection process stops when the largest |PT2| (for all the state) is lower than `pt2_max` in absolute value
than `pt2_max` in absolute value
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 0.0001 default: 0.0001
[pt2_relative_error] [pt2_relative_error]
type: Normalized_float type: Normalized_float
doc: Stop stochastic |PT2| when the relative error is smaller than `PT2_relative_error` doc: Stop stochastic |PT2| when the relative error is smaller than `pT2_relative_error`
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 0.002 default: 0.002
[correlation_energy_ratio_max] [correlation_energy_ratio_max]
type: Normalized_float type: Normalized_float
doc: The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules). 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})`.
Defined as :math:`{E_{CI}-E_{HF}}/{E_{CI}+E_{PT2} - E_{HF}}`.
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 1.00 default: 1.00