2020-04-02 14:22:01 +02:00
|
|
|
[n_act_orb]
|
|
|
|
|
type: integer
|
|
|
|
|
doc: Number of active |MOs|
|
|
|
|
|
interface: ezfio
|
|
|
|
|
|
2023-06-29 01:23:10 +02:00
|
|
|
[do_ormas]
|
|
|
|
|
type: logical
|
|
|
|
|
doc: if |true| restrict selection based on ORMAS rules
|
|
|
|
|
interface: ezfio, provider, ocaml
|
|
|
|
|
default: false
|
|
|
|
|
|
2023-06-28 21:32:55 +02:00
|
|
|
[ormas_n_space]
|
|
|
|
|
type: integer
|
|
|
|
|
doc: Number of active spaces
|
|
|
|
|
interface: ezfio, provider, ocaml
|
|
|
|
|
default: 1
|
|
|
|
|
|
|
|
|
|
[ormas_mstart]
|
|
|
|
|
type: integer
|
|
|
|
|
doc: starting orb for each ORMAS space
|
|
|
|
|
size: (bitmask.ormas_n_space)
|
2023-06-29 01:23:10 +02:00
|
|
|
interface: ezfio
|
|
|
|
|
#default: (1)
|
2023-06-28 21:32:55 +02:00
|
|
|
|
|
|
|
|
[ormas_min_e]
|
|
|
|
|
type: integer
|
|
|
|
|
doc: min number of electrons in each ORMAS space
|
|
|
|
|
size: (bitmask.ormas_n_space)
|
2023-06-29 01:23:10 +02:00
|
|
|
interface: ezfio
|
|
|
|
|
#default: (0)
|
2023-06-28 21:32:55 +02:00
|
|
|
|
|
|
|
|
[ormas_max_e]
|
|
|
|
|
type: integer
|
|
|
|
|
doc: max number of electrons in each ORMAS space
|
|
|
|
|
size: (bitmask.ormas_n_space)
|
2023-06-29 01:23:10 +02:00
|
|
|
interface: ezfio
|
|
|
|
|
#default: (electrons.elec_num)
|
2023-06-28 21:32:55 +02:00
|
|
|
|
