quantum_package/plugins/Perturbation/EZFIO.cfg

[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
n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance 2015-05-12 15:14:54 +02:00			`[do_pt2_end]`
			`type: logical`
			`doc: If true, compute the PT2 at the end of the selection`
Update the EZFIO.cfg with the new keyword 2015-06-18 15:01:04 +02:00			`interface: ezfio,provider,ocaml`
n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance 2015-05-12 15:14:54 +02:00			`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`
Update the EZFIO.cfg with the new keyword 2015-06-18 15:01:04 +02:00			`interface: ezfio,provider,ocaml`
n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance 2015-05-12 15:14:54 +02:00			`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`
Update the EZFIO.cfg with the new keyword 2015-06-18 15:01:04 +02:00			`interface: ezfio,provider,ocaml`
n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance 2015-05-12 15:14:54 +02:00			`default: 0.75`