mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-26 22:41:45 +02:00
40 lines
762 B
INI
40 lines
762 B
INI
![]() |
[lambda_type]
|
||
|
type: Positive_int
|
||
|
doc: lambda type
|
||
|
interface: ezfio,provider,ocaml
|
||
|
default: 0
|
||
|
|
||
|
[energy]
|
||
|
type: double precision
|
||
|
doc: Calculated energy
|
||
|
interface: ezfio
|
||
|
|
||
|
[energy_pt2]
|
||
|
type: double precision
|
||
|
doc: Calculated energy with PT2 contribution
|
||
|
interface: ezfio
|
||
|
|
||
|
[perturbative_triples]
|
||
|
type: logical
|
||
|
doc: Compute perturbative contribution of the Triples
|
||
|
interface: ezfio,provider,ocaml
|
||
|
default: false
|
||
|
|
||
|
[energy]
|
||
|
type: double precision
|
||
|
doc: Calculated energy
|
||
|
interface: ezfio
|
||
|
|
||
|
[thresh_dressed_ci]
|
||
|
type: Threshold
|
||
|
doc: Threshold on the convergence of the dressed CI energy
|
||
|
interface: ezfio,provider,ocaml
|
||
|
default: 1.e-5
|
||
|
|
||
|
[n_it_max_dressed_ci]
|
||
|
type: Strictly_positive_int
|
||
|
doc: Maximum number of dressed CI iterations
|
||
|
interface: ezfio,provider,ocaml
|
||
|
default: 10
|
||
|
|