mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-02 01:48:24 +01:00
52 lines
1.3 KiB
INI
52 lines
1.3 KiB
INI
|
[mo_integrals_e_n]
|
||
|
type: double precision
|
||
|
doc: Nucleus-electron integrals in |MO| basis set
|
||
|
size: (mo_basis.mo_num,mo_basis.mo_num)
|
||
|
interface: ezfio
|
||
|
|
||
|
[io_mo_integrals_e_n]
|
||
|
type: Disk_access
|
||
|
doc: Read/Write |MO| electron-nucleus attraction integrals from/to disk [ Write | Read | None ]
|
||
|
interface: ezfio,provider,ocaml
|
||
|
default: None
|
||
|
|
||
|
|
||
|
[mo_integrals_kinetic]
|
||
|
type: double precision
|
||
|
doc: Kinetic energy integrals in |MO| basis set
|
||
|
size: (mo_basis.mo_num,mo_basis.mo_num)
|
||
|
interface: ezfio
|
||
|
|
||
|
[io_mo_integrals_kinetic]
|
||
|
type: Disk_access
|
||
|
doc: Read/Write |MO| one-electron kinetic integrals from/to disk [ Write | Read | None ]
|
||
|
interface: ezfio,provider,ocaml
|
||
|
default: None
|
||
|
|
||
|
|
||
|
|
||
|
[mo_integrals_pseudo]
|
||
|
type: double precision
|
||
|
doc: Pseudopotential integrals in |MO| basis set
|
||
|
size: (mo_basis.mo_num,mo_basis.mo_num)
|
||
|
interface: ezfio
|
||
|
|
||
|
[io_mo_integrals_pseudo]
|
||
|
type: Disk_access
|
||
|
doc: Read/Write |MO| pseudopotential integrals from/to disk [ Write | Read | None ]
|
||
|
interface: ezfio,provider,ocaml
|
||
|
default: None
|
||
|
|
||
|
[mo_one_e_integrals]
|
||
|
type: double precision
|
||
|
doc: One-electron integrals in |MO| basis set
|
||
|
size: (mo_basis.mo_num,mo_basis.mo_num)
|
||
|
interface: ezfio
|
||
|
|
||
|
[io_mo_one_e_integrals]
|
||
|
type: Disk_access
|
||
|
doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
|
||
|
interface: ezfio,provider,ocaml
|
||
|
default: None
|
||
|
|