mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-14 16:48:32 +02:00
54 lines
1.5 KiB
INI
54 lines
1.5 KiB
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, computes all integrals except for the integrals having 4 virtual index
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interface: ezfio,provider,ocaml
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default: False
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ezfio_name: no_vvvv_integrals
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[no_ivvv_integrals]
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type: logical
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doc: Can be switched on only if no_vvvv_integrals is True, then do not computes the integrals having 3 virtual index and 1 belonging to the core inactive active orbitals
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interface: ezfio,provider,ocaml
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default: False
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ezfio_name: no_ivvv_integrals
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[no_vvv_integrals]
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type: logical
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doc: Can be switched on only if no_vvvv_integrals is True, then do not computes the integrals having 3 virtual orbitals
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interface: ezfio,provider,ocaml
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default: False
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ezfio_name: no_vvv_integrals
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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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