mirror of
https://github.com/LCPQ/quantum_package
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63 lines
2.0 KiB
INI
63 lines
2.0 KiB
INI
[threshold_lmct]
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type: double precision
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doc: threshold to select the pertinent LMCT excitations at second order
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interface: ezfio,provider,ocaml
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default: 0.01
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[threshold_mlct]
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type: double precision
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doc: threshold to select the pertinent MLCT 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, when a given 1h or 1p determinant is not selected because of its perturbation estimate, then if its coefficient is lower than threshold_perturbative, it is acounted in the FOBOCI differential density matrices
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interface: ezfio,provider,ocaml
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default: .False.
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[threshold_perturbative]
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type: double precision
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doc: when do_it_perturbative is True, threshold_perturbative select if a given determinant ia selected or not for beign taken into account in the FOBO-SCF treatment. In practive, if the coefficient is larger then threshold_perturbative it means that it not selected as the perturbation should not be too importan. A value of 0.01 is in general OK.
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interface: ezfio,provider,ocaml
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default: 0.001
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[speed_up_convergence_foboscf]
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type: logical
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doc: if true, the threshold of the FOBO-SCF algorithms are increased with the iterations
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interface: ezfio,provider,ocaml
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default: .True.
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[dressing_2h2p]
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type: logical
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doc: if true, you do dress with 2h2p excitations each FOBOCI matrix
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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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[selected_fobo_ci]
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type: logical
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doc: if true, for each CI step you will run a CIPSI calculation that stops at pt2_max
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interface: ezfio,provider,ocaml
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default: .False.
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