2019-01-25 11:39:31 +01:00
|
|
|
[io_ao_two_e_integrals]
|
|
|
|
|
type: Disk_access
|
|
|
|
|
doc: Read/Write |AO| integrals from/to disk [ Write | Read | None ]
|
|
|
|
|
interface: ezfio,provider,ocaml
|
|
|
|
|
default: None
|
|
|
|
|
|
2023-07-11 17:31:58 +02:00
|
|
|
[io_ao_cholesky]
|
|
|
|
|
type: Disk_access
|
|
|
|
|
doc: Read/Write |AO| integrals from/to disk [ Write | Read | None ]
|
|
|
|
|
interface: ezfio,provider,ocaml
|
|
|
|
|
default: None
|
|
|
|
|
|
2019-01-25 11:39:31 +01:00
|
|
|
[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
|
|
|
|
|
|
2023-05-17 10:44:32 +02:00
|
|
|
[ao_cholesky_threshold]
|
|
|
|
|
type: Threshold
|
|
|
|
|
doc: If | (ii|jj) | < `ao_cholesky_threshold` then (ii|jj) is zero
|
|
|
|
|
interface: ezfio,provider,ocaml
|
|
|
|
|
default: 1.e-12
|
|
|
|
|
|
2019-01-25 11:39:31 +01:00
|
|
|
[do_direct_integrals]
|
|
|
|
|
type: logical
|
|
|
|
|
doc: Compute integrals on the fly (very slow, only for debugging)
|
|
|
|
|
interface: ezfio,provider,ocaml
|
|
|
|
|
default: False
|
|
|
|
|
ezfio_name: direct
|
|
|
|
|
|
2023-05-04 15:50:40 +02:00
|
|
|
[do_ao_cholesky]
|
|
|
|
|
type: logical
|
|
|
|
|
doc: Perform Cholesky decomposition of AO integrals
|
|
|
|
|
interface: ezfio,provider,ocaml
|
2023-05-10 14:44:45 +02:00
|
|
|
default: False
|
2023-10-16 16:18:58 +02:00
|
|
|
|
|
|
|
|
[io_ao_two_e_integrals_erf]
|
|
|
|
|
type: Disk_access
|
|
|
|
|
doc: Read/Write |AO| erf integrals from/to disk [ Write | Read | None ]
|
|
|
|
|
interface: ezfio,provider,ocaml
|
|
|
|
|
default: None
|
|
|
|
|
|
2023-10-16 16:29:28 +02:00
|
|
|
[use_only_lr]
|
|
|
|
|
type: logical
|
|
|
|
|
doc: If true, use only the long range part of the two-electron integrals instead of 1/r12
|
|
|
|
|
interface: ezfio, provider, ocaml
|
|
|
|
|
default: False
|
