mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 05:53:37 +01:00
35 lines
1.0 KiB
INI
35 lines
1.0 KiB
INI
[io_mo_two_e_integrals]
|
|
type: Disk_access
|
|
doc: Read/Write |MO| integrals from/to disk [ Write | Read | None ]
|
|
interface: ezfio,provider,ocaml
|
|
default: None
|
|
|
|
[mo_integrals_threshold]
|
|
type: Threshold
|
|
doc: If | <ij|kl> | < `mo_integrals_threshold` then <ij|kl> is zero
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.e-15
|
|
ezfio_name: threshold_mo
|
|
|
|
[no_vvvv_integrals]
|
|
type: logical
|
|
doc: If `True`, computes all integrals except for the integrals having 4 virtual indices
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
ezfio_name: no_vvvv_integrals
|
|
|
|
[no_ivvv_integrals]
|
|
type: logical
|
|
doc: Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual indices and 1 belonging to the core inactive active orbitals
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
ezfio_name: no_ivvv_integrals
|
|
|
|
[no_vvv_integrals]
|
|
type: logical
|
|
doc: Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual orbitals
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
ezfio_name: no_vvv_integrals
|
|
|