mirror of
https://github.com/LCPQ/quantum_package
synced 2024-09-27 12:00:56 +02:00
20 lines
381 B
INI
20 lines
381 B
INI
|
[do_JK_functionals]
|
||
|
|
type: logical
|
||
|
|
doc: Compute energies for JK-only functionals
|
||
|
|
interface: ezfio,provider,ocaml
|
||
|
|
default: True
|
||
|
|
|
||
|
|
[do_JKL_functionals]
|
||
|
|
type: logical
|
||
|
|
doc: Compute energies for JKL-only functionals (PNOFs)
|
||
|
|
interface: ezfio,provider,ocaml
|
||
|
|
default: True
|
||
|
|
|
||
|
|
[do_PT2_NOFT]
|
||
|
|
type: logical
|
||
|
|
doc: Compute PT2 correction for NOFT
|
||
|
|
interface: ezfio,provider,ocaml
|
||
|
|
default: False
|
||
|
|
|
||
|
|
|