2024-05-01 20:25:01 +02:00
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[tcscf_energy]
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2023-02-06 19:26:58 +01:00
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type: Threshold
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2024-05-01 20:25:01 +02:00
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doc: TC-SCF ENERGY
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2023-02-06 19:26:58 +01:00
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interface: ezfio
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2024-02-23 23:51:03 +01:00
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[converged_tcscf]
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type: logical
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doc: If |true|, tc-scf has converged
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interface: ezfio,provider,ocaml
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default: False
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2024-05-01 21:52:00 +02:00
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[max_dim_diis_tcscf]
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type: integer
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doc: Maximum size of the DIIS extrapolation procedure
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interface: ezfio,provider,ocaml
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default: 15
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[level_shift_tcscf]
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type: Positive_float
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doc: Energy shift on the virtual MOs to improve TCSCF convergence
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interface: ezfio,provider,ocaml
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default: 0.
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[thresh_tcscf]
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type: Threshold
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doc: Threshold on the convergence of the Hartree Fock energy.
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interface: ezfio,provider,ocaml
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default: 1.e-8
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[n_it_tcscf_max]
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type: Strictly_positive_int
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doc: Maximum number of SCF iterations
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interface: ezfio,provider,ocaml
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default: 50
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[tc_Brillouin_Right]
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type: logical
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doc: If |true|, impose only right-Brillouin condition
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interface: ezfio,provider,ocaml
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default: False
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