mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:13:38 +01:00
57 lines
1.4 KiB
INI
57 lines
1.4 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
|
|
|
|
|
|
[restore_symm]
|
|
type: logical
|
|
doc: If true, try to find symmetry in the MO coefficient matrices
|
|
interface: ezfio,provider,ocaml
|
|
default: True
|