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110 lines
3.1 KiB
INI
110 lines
3.1 KiB
INI
[mo_integrals_n_e]
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type: double precision
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doc: Nucleus-electron integrals in |MO| basis set
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size: (mo_basis.mo_num,mo_basis.mo_num)
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interface: ezfio
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[mo_integrals_n_e_complex]
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type: double precision
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doc: Complex nucleus-electron integrals in |MO| basis set
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size: (2,mo_basis.mo_num,mo_basis.mo_num)
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interface: ezfio
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[mo_integrals_n_e_kpts]
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type: double precision
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doc: Complex nucleus-electron integrals in |MO| basis set
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size: (2,mo_basis.mo_num_per_kpt,mo_basis.mo_num_per_kpt,nuclei.kpt_num)
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interface: ezfio
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[io_mo_integrals_n_e]
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type: Disk_access
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doc: Read/Write |MO| electron-nucleus attraction integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[mo_integrals_kinetic]
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type: double precision
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doc: Kinetic energy integrals in |MO| basis set
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size: (mo_basis.mo_num,mo_basis.mo_num)
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interface: ezfio
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[mo_integrals_kinetic_complex]
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type: double precision
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doc: Complex kinetic energy integrals in |MO| basis set
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size: (2,mo_basis.mo_num,mo_basis.mo_num)
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interface: ezfio
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[mo_integrals_kinetic_kpts]
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type: double precision
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doc: Complex kinetic energy integrals in |MO| basis set
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size: (2,mo_basis.mo_num_per_kpt,mo_basis.mo_num_per_kpt,nuclei.kpt_num)
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interface: ezfio
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[io_mo_integrals_kinetic]
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type: Disk_access
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doc: Read/Write |MO| one-electron kinetic integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[mo_integrals_overlap_kpts]
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type: double precision
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doc: Complex overlap integrals in |MO| basis set
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size: (2,mo_basis.mo_num_per_kpt,mo_basis.mo_num_per_kpt,nuclei.kpt_num)
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interface: ezfio
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[io_mo_integrals_overlap]
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type: Disk_access
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doc: Read/Write |MO| one-electron overlap integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[mo_integrals_pseudo]
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type: double precision
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doc: Pseudopotential integrals in |MO| basis set
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size: (mo_basis.mo_num,mo_basis.mo_num)
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interface: ezfio
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[mo_integrals_pseudo_complex]
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type: double precision
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doc: Complex pseudopotential integrals in |MO| basis set
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size: (2,mo_basis.mo_num,mo_basis.mo_num)
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interface: ezfio
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[mo_integrals_pseudo_kpts]
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type: double precision
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doc: Complex pseudopotential integrals in |MO| basis set
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size: (2,mo_basis.mo_num_per_kpt,mo_basis.mo_num_per_kpt,nuclei.kpt_num)
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interface: ezfio
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[io_mo_integrals_pseudo]
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type: Disk_access
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doc: Read/Write |MO| pseudopotential integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[mo_one_e_integrals]
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type: double precision
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doc: One-electron integrals in |MO| basis set
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size: (mo_basis.mo_num,mo_basis.mo_num)
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interface: ezfio
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[mo_one_e_integrals_complex]
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type: double precision
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doc: Complex one-electron integrals in |MO| basis set
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size: (2,mo_basis.mo_num,mo_basis.mo_num)
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interface: ezfio
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[mo_one_e_integrals_kpts]
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type: double precision
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doc: Complex one-electron integrals in |MO| basis set
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size: (2,mo_basis.mo_num_per_kpt,mo_basis.mo_num_per_kpt,nuclei.kpt_num)
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interface: ezfio
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[io_mo_one_e_integrals]
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type: Disk_access
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doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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