2019-01-25 11:39:31 +01:00
|
|
|
[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
|
|
|
|
|
2020-02-12 00:35:28 +01:00
|
|
|
[io_df_mo_integrals]
|
|
|
|
type: Disk_access
|
|
|
|
doc: Read/Write df |MO| integrals from/to disk [ Write | Read | None ]
|
|
|
|
interface: ezfio,provider,ocaml
|
|
|
|
default: None
|
|
|
|
|
|
|
|
[df_mo_integrals_real]
|
|
|
|
type: double precision
|
|
|
|
doc: Real part of the df integrals over MOs
|
|
|
|
size: (mo_basis.mo_kpt_num,mo_basis.mo_kpt_num,ao_two_e_ints.df_num,nuclei.kpt_pair_num)
|
|
|
|
interface: ezfio
|
|
|
|
|
|
|
|
[df_mo_integrals_imag]
|
|
|
|
type: double precision
|
|
|
|
doc: Imaginary part of the df integrals over MOs
|
|
|
|
size: (mo_basis.mo_kpt_num,mo_basis.mo_kpt_num,ao_two_e_ints.df_num,nuclei.kpt_pair_num)
|
|
|
|
interface: ezfio
|
|
|
|
|