mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-12-23 12:54:35 +01:00
24 lines
490 B
INI
24 lines
490 B
INI
[energy]
|
|
type: double precision
|
|
doc: Calculated Selected |FCI| energy
|
|
interface: ezfio
|
|
size: (determinants.n_states)
|
|
|
|
[energy_pt2]
|
|
type: double precision
|
|
doc: Calculated |FCI| energy + |PT2|
|
|
interface: ezfio
|
|
size: (determinants.n_states)
|
|
|
|
[do_singles]
|
|
type: logical
|
|
doc: If true, add the singly excited determinants
|
|
interface: ezfio, provider, ocaml
|
|
default: true
|
|
|
|
[do_doubles]
|
|
type: logical
|
|
doc: If true, add the doubly excited determinants
|
|
interface: ezfio, provider, ocaml
|
|
default: true
|