mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-08 07:03:57 +01:00
33 lines
812 B
INI
33 lines
812 B
INI
[do_direct_integrals]
|
|
type: logical
|
|
doc: Compute integrals on the fly
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
ezfio_name: direct
|
|
|
|
[disk_access_mo_integrals]
|
|
type: Disk_access
|
|
doc: Read/Write MO integrals from/to disk [ Write | Read | None ]
|
|
interface: ezfio,provider,ocaml
|
|
default: None
|
|
|
|
[disk_access_ao_integrals]
|
|
type: Disk_access
|
|
doc: Read/Write AO integrals from/to disk [ Write | Read | None ]
|
|
interface: ezfio,provider,ocaml
|
|
default: None
|
|
|
|
[ao_integrals_threshold]
|
|
type: Threshold
|
|
doc: If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.e-15
|
|
ezfio_name: threshold_ao
|
|
|
|
[mo_integrals_threshold]
|
|
type: Threshold
|
|
doc: If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.e-15
|
|
ezfio_name: threshold_mo
|