67 lines
1.5 KiB
INI
67 lines
1.5 KiB
INI
[backend]
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type: integer
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doc: Back-end used in TREXIO. 0: HDF5, 1:Text
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interface: ezfio, ocaml, provider
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default: 0
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[trexio_file]
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type: character*(256)
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doc: Name of the exported TREXIO file
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interface: ezfio, ocaml, provider
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default: None
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[export_basis]
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type: logical
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doc: If True, export basis set and AOs
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interface: ezfio, ocaml, provider
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default: True
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[export_mos]
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type: logical
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doc: If True, export MO coefficients
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interface: ezfio, ocaml, provider
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default: True
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[export_ao_one_e_ints]
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type: logical
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doc: If True, export one-electron integrals in AO basis
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interface: ezfio, ocaml, provider
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default: False
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[export_ao_two_e_ints]
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type: logical
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doc: If True, export two-electron integrals in AO basis
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interface: ezfio, ocaml, provider
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default: False
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[export_ao_two_e_ints_cholesky]
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type: logical
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doc: If True, export Cholesky-decomposed two-electron integrals in AO basis
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interface: ezfio, ocaml, provider
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default: False
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[export_mo_one_e_ints]
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type: logical
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doc: If True, export one-electron integrals in MO basis
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interface: ezfio, ocaml, provider
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default: False
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[export_mo_two_e_ints]
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type: logical
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doc: If True, export two-electron integrals in MO basis
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interface: ezfio, ocaml, provider
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default: False
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[export_mo_two_e_ints_cholesky]
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type: logical
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doc: If True, export Cholesky-decomposed two-electron integrals in MO basis
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interface: ezfio, ocaml, provider
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default: False
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[export_rdm]
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type: logical
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doc: If True, export two-body reduced density matrix
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interface: ezfio, ocaml, provider
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default: False
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