mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 06:33:49 +01:00
25 lines
502 B
INI
25 lines
502 B
INI
|
[n_iter]
|
||
|
interface: ezfio
|
||
|
doc: Number of saved iterations
|
||
|
type:integer
|
||
|
default: 1
|
||
|
|
||
|
[n_det_iterations]
|
||
|
interface: ezfio, provider
|
||
|
doc: Number of determinants at each iteration
|
||
|
type: integer
|
||
|
size: (100)
|
||
|
|
||
|
[energy_iterations]
|
||
|
interface: ezfio, provider
|
||
|
doc: The variational energy at each iteration
|
||
|
type: double precision
|
||
|
size: (determinants.n_states,100)
|
||
|
|
||
|
[pt2_iterations]
|
||
|
interface: ezfio, provider
|
||
|
doc: The |PT2| correction at each iteration
|
||
|
type: double precision
|
||
|
size: (determinants.n_states,100)
|
||
|
|