50 lines
1.3 KiB
INI
50 lines
1.3 KiB
INI
[io_ao_two_e_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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[io_ao_cholesky]
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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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[ao_cholesky_threshold]
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type: Threshold
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doc: If | (ii|jj) | < `ao_cholesky_threshold` then (ii|jj) is zero
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interface: ezfio,provider,ocaml
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default: 1.e-12
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[do_direct_integrals]
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type: logical
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doc: Compute integrals on the fly (very slow, only for debugging)
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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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[do_ao_cholesky]
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type: logical
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doc: Perform Cholesky decomposition of AO integrals
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interface: ezfio,provider,ocaml
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default: False
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[io_ao_two_e_integrals_erf]
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type: Disk_access
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doc: Read/Write |AO| erf 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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[use_only_lr]
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type: logical
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doc: If true, use only the long range part of the two-electron integrals instead of 1/r12
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interface: ezfio, provider, ocaml
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default: False
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