mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-19 19:52:15 +02:00
40 lines
994 B
INI
40 lines
994 B
INI
[do_direct_integrals]
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type: logical
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doc: Compute integrals on the fly
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interface: ezfio,provider,ocaml
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default: False
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ezfio_name: direct
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[no_vvvv_integrals]
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type: logical
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doc: If True, do not compute the bielectronic integrals when 4 indices are virtual
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interface: ezfio,provider,ocaml
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default: False
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ezfio_name: None
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[disk_access_mo_integrals]
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type: Disk_access
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doc: Read/Write MO 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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[disk_access_ao_integrals]
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type: Disk_access
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doc: Read/Write AO 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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[ao_integrals_threshold]
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type: Threshold
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doc: If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
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interface: ezfio,provider,ocaml
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default: 1.e-15
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ezfio_name: threshold_ao
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[mo_integrals_threshold]
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type: Threshold
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doc: If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
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interface: ezfio,provider,ocaml
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default: 1.e-15
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ezfio_name: threshold_mo
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