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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-06 13:33:37 +01:00
qp2/src/mo_one_e_ints/EZFIO.cfg

50 lines
1.3 KiB
INI

[mo_integrals_n_e]
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_n_e]
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