mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-04 05:03:54 +01:00
31 lines
782 B
INI
31 lines
782 B
INI
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[threshold_singles]
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type: double precision
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doc: threshold to select the pertinent single excitations at second order
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interface: ezfio,provider,ocaml
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default: 0.01
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[threshold_fobo_dm]
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type: double precision
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doc: threshold to eliminate small density matrix elements in the fobo procedure
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interface: ezfio,provider,ocaml
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default: 0.00001
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[do_it_perturbative]
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type: logical
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doc: if true, you do the FOBOCI calculation perturbatively
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interface: ezfio,provider,ocaml
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default: .False.
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[second_order_h]
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type: logical
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doc: if true, you do the FOBOCI calculation using second order intermediate Hamiltonian
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interface: ezfio,provider,ocaml
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default: .False.
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[do_all_2p]
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type: logical
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doc: if true, you do all 2p type excitation on the LMCT
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interface: ezfio,provider,ocaml
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default: .True.
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