9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-02 19:53:36 +01:00
qp2/src/mo_one_e_ints/EZFIO.cfg

52 lines
1.3 KiB
INI
Raw Normal View History

2019-01-25 11:39:31 +01:00
[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