mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-08 22:43:38 +01:00
65 lines
1.6 KiB
INI
65 lines
1.6 KiB
INI
[ao_integrals_e_n]
|
|
type: double precision
|
|
doc: Nucleus-electron integrals in |AO| basis set
|
|
size: (ao_basis.ao_num,ao_basis.ao_num)
|
|
interface: ezfio
|
|
|
|
[io_ao_integrals_e_n]
|
|
type: Disk_access
|
|
doc: Read/Write |AO| nucleus-electron attraction integrals from/to disk [ Write | Read | None ]
|
|
interface: ezfio,provider,ocaml
|
|
default: None
|
|
|
|
|
|
[ao_integrals_kinetic]
|
|
type: double precision
|
|
doc: Kinetic energy integrals in |AO| basis set
|
|
size: (ao_basis.ao_num,ao_basis.ao_num)
|
|
interface: ezfio
|
|
|
|
[io_ao_integrals_kinetic]
|
|
type: Disk_access
|
|
doc: Read/Write |AO| kinetic integrals from/to disk [ Write | Read | None ]
|
|
interface: ezfio,provider,ocaml
|
|
default: None
|
|
|
|
|
|
[ao_integrals_pseudo]
|
|
type: double precision
|
|
doc: Pseudopotential integrals in |AO| basis set
|
|
size: (ao_basis.ao_num,ao_basis.ao_num)
|
|
interface: ezfio
|
|
|
|
[io_ao_integrals_pseudo]
|
|
type: Disk_access
|
|
doc: Read/Write |AO| pseudopotential integrals from/to disk [ Write | Read | None ]
|
|
interface: ezfio,provider,ocaml
|
|
default: None
|
|
|
|
|
|
[ao_integrals_overlap]
|
|
type: double precision
|
|
doc: Overlap integrals in |AO| basis set
|
|
size: (ao_basis.ao_num,ao_basis.ao_num)
|
|
interface: ezfio
|
|
|
|
[io_ao_integrals_overlap]
|
|
type: Disk_access
|
|
doc: Read/Write |AO| overlap integrals from/to disk [ Write | Read | None ]
|
|
interface: ezfio,provider,ocaml
|
|
default: None
|
|
|
|
|
|
[ao_one_e_integrals]
|
|
type: double precision
|
|
doc: Combined integrals in |AO| basis set
|
|
size: (ao_basis.ao_num,ao_basis.ao_num)
|
|
interface: ezfio
|
|
|
|
[io_ao_one_e_integrals]
|
|
type: Disk_access
|
|
doc: Read/Write |AO| one-electron integrals from/to disk [ Write | Read | None ]
|
|
interface: ezfio,provider,ocaml
|
|
default: None
|
|
|