mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-08 07:03:57 +01:00
103 lines
1.8 KiB
INI
103 lines
1.8 KiB
INI
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[N_states]
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type: States_number
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doc: Number of states to consider
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interface: input
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default: 1
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[N_det_max_jacobi]
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type: Strictly_positive_int
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doc: Maximum number of determinants diagonalized by Jacobi
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interface: input
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default: 1000
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[read_wf]
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type: logical
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doc: If true, read the wave function from the EZFIO file
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interface: input
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default: False
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[only_single_double_dm]
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type: logical
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doc: If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
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interface: input
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default: False
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[s2_eig]
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type: logical
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doc: Force the wave function to be an eigenfunction of S^2
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interface: input
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default: False
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[threshold_generators]
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type: Threshold
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doc: Thresholds on generators (fraction of the norm)
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interface: input
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default: 0.99
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[threshold_selectors]
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type: Threshold
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doc: Thresholds on selectors (fraction of the norm)
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interface: input
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default: 0.999
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# Only create the ezfio_config, (no Input_* and no PROVIDER)
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[n_states_diag]
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type: integer
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doc: n_states_diag
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interface: Ocaml
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[n_int]
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interface: OCaml
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doc: n_int
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type: N_int_number
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[bit_kind]
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interface: OCaml
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doc: bit_kind
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type: Bit_kind
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[mo_label]
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interface: OCaml
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doc: o_label
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type: character*(64)
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[n_det]
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interface: OCaml
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doc: n_det
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type: integer
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[psi_coef]
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interface: OCaml
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doc: psi_coef
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type: double precision
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size: (determinants_n_det,determinants_n_states)
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[psi_det]
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interface: OCaml
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doc: psi_det
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type: integer*8
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size: (determinants_n_int*determinants_bit_kind/8,2,determinants_n_det)
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[det_num]
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interface: OCaml
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doc: det_num
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type: integer
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[det_occ]
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interface: OCaml
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doc: det_occ
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type: integer
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size: (electrons_elec_alpha_num,determinants_det_num,2)
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[det_coef]
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interface: OCaml
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doc: det_coef
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type: double precision
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size: (determinants_det_num)
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[expected_s2]
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interface: OCaml
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doc: expcted_s2
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type: double precision
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