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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-10 01:43:06 +02:00
qp2/src/ao_one_e_ints/EZFIO.cfg
2019-01-25 11:39:31 +01:00

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