mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-03 20:54:00 +01:00
39 lines
783 B
INI
39 lines
783 B
INI
[energy]
|
|
type: double precision
|
|
doc: Calculated Selected FCI energy
|
|
interface: ezfio
|
|
|
|
[energy_pt2]
|
|
type: double precision
|
|
doc: Calculated FCI energy + PT2
|
|
interface: ezfio
|
|
|
|
[iterative_save]
|
|
type: integer
|
|
doc: Save data at each iteration : 1(Append) | 2(Overwrite) | 3(NoSave)
|
|
interface: ezfio,ocaml
|
|
default: 2
|
|
|
|
[n_iter]
|
|
interface: ezfio
|
|
doc: number of iterations
|
|
type:integer
|
|
|
|
[n_det_iter]
|
|
interface: ezfio
|
|
doc: number of determinants at iteration
|
|
type: integer
|
|
size: (full_ci_zmq.n_iter)
|
|
|
|
[energy_iter]
|
|
interface: ezfio
|
|
doc: The energy without a pt2 correction for n_det
|
|
type: double precision
|
|
size: (determinants.n_states,full_ci_zmq.n_iter)
|
|
|
|
[pt2_iter]
|
|
interface: ezfio
|
|
doc: The pt2 correction for n_det
|
|
type: double precision
|
|
size: (determinants.n_states,full_ci_zmq.n_iter)
|