2018-05-23 18:16:33 +02:00
|
|
|
[energy]
|
|
|
|
|
type: double precision
|
2018-06-27 15:20:33 +02:00
|
|
|
doc: Calculated energy
|
2018-05-23 18:16:33 +02:00
|
|
|
interface: ezfio
|
|
|
|
|
|
2018-06-27 16:32:41 +02:00
|
|
|
[energy_pt2]
|
|
|
|
|
type: double precision
|
|
|
|
|
doc: Calculated energy with pt2 contribution
|
|
|
|
|
interface: ezfio
|
|
|
|
|
|
2018-06-27 15:20:33 +02:00
|
|
|
[thresh_dressed_ci]
|
|
|
|
|
type: Threshold
|
|
|
|
|
doc: Threshold on the convergence of the dressed CI energy
|
|
|
|
|
interface: ezfio,provider,ocaml
|
|
|
|
|
default: 1.e-5
|
2018-05-23 18:16:33 +02:00
|
|
|
|
2018-06-27 15:20:33 +02:00
|
|
|
[n_it_max_dressed_ci]
|
|
|
|
|
type: Strictly_positive_int
|
|
|
|
|
doc: Maximum number of dressed CI iterations
|
|
|
|
|
interface: ezfio,provider,ocaml
|
2018-07-25 11:48:12 +02:00
|
|
|
default: 30
|
2018-05-23 18:16:33 +02:00
|
|
|
|
2018-06-27 15:20:33 +02:00
|
|
|
[h0_type]
|
|
|
|
|
type: Perturbation
|
|
|
|
|
doc: Type of zeroth-order Hamiltonian [ EN | Barycentric ]
|
|
|
|
|
interface: ezfio,provider,ocaml
|
|
|
|
|
default: EN
|
2018-05-23 18:16:33 +02:00
|
|
|
|
