10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
quantum_package/plugins/Full_CI_ZMQ/EZFIO.cfg
2017-12-07 10:25:36 +01:00

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)