2021-06-25 00:03:06 +02:00
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[backend]
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2021-05-05 17:15:14 +02:00
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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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2021-05-05 18:17:56 +02:00
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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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2021-12-10 18:42:49 +01:00
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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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2022-05-05 13:26:51 +02:00
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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_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_ao_two_e_ints]
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2021-12-10 18:42:49 +01:00
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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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2022-05-05 13:26:51 +02:00
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[export_mo_two_e_ints]
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2021-12-10 18:42:49 +01:00
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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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2022-05-05 13:26:51 +02:00
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default: False
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2021-12-10 18:42:49 +01:00
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