mirror of
https://github.com/LCPQ/quantum_package
synced 2024-09-27 20:11:25 +02:00
44 lines
877 B
INI
44 lines
877 B
INI
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[do_direct_integrals]
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type: logical
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doc: If true, compute integrals on the fly
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interface: input
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default: False
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ezfio_name: direct
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[write_ao_integrals]
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type: logical
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doc: If true, write AO integrals in EZFIO
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interface: input
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default: False
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[write_mo_integrals]
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type: logical
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doc: If true, write MO integrals in EZFIO
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interface: input
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default: False
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[read_ao_integrals]
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type: logical
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doc: If true, read AO integrals in EZFIO
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interface: input
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default: False
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[read_mo_integrals]
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type: logical
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doc: If true, read MO integrals in EZFIO
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interface: input
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default: False
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[ao_integrals_threshold]
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type: Threshold
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doc: If <pq|rs> < ao_integrals_threshold => <pq|rs> = 0
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interface: input
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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 => <ij|lk> = 0
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interface: input
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default: 1.e-15
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ezfio_name: threshold_mo
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