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qp2/src/mo_two_e_ints/EZFIO.cfg
2019-01-25 11:39:31 +01:00

35 lines
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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