129 lines
2.9 KiB
INI
129 lines
2.9 KiB
INI
[N_det_max]
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type: Det_number_max
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doc: Max number of determinants in the wave function
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interface: ezfio,provider,ocaml
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default: 1000000
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[N_det_max_property]
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type: Det_number_max
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doc: Max number of determinants in the wave function when you select for a given property
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interface: ezfio,provider,ocaml
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default: 10000
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[N_det_max_jacobi]
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type: Det_number_max
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doc: Maximum number of determinants diagonalized by Jacobi
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interface: ezfio,provider,ocaml
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default: 2000
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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: ezfio,provider,ocaml
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default: 1
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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: ezfio,provider,ocaml
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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: ezfio,provider,ocaml
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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: ezfio,provider,ocaml
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default: True
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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: ezfio,provider,ocaml
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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: ezfio,provider,ocaml
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default: 0.999
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[n_int]
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interface: ezfio
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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: ezfio
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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: ezfio
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doc: mo_label
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type: character*(64)
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[n_det]
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interface: ezfio
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doc: n_det
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type: integer
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[psi_coef]
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interface: ezfio
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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: ezfio
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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_occ]
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interface: ezfio,provider
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doc: det_occ
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type: integer
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size: (electrons.elec_alpha_num,determinants.n_det,2)
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[det_coef]
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interface: ezfio,provider
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doc: det_coef
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type: double precision
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size: (determinants.n_det)
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[expected_s2]
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interface: ezfio
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doc: Expected value of S^2
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type: double precision
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[target_energy]
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interface: ezfio,provider,ocaml
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doc: Energy that should be obtained when truncating the wave function (optional)
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type: Energy
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default: 0.
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[store_full_H_mat]
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type: logical
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doc: If True, the Davidson diagonalization is performed by storing the full H matrix up to n_det_max_stored. Be careful, it can cost a lot of memory but can also save a lot of CPU time
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interface: ezfio,provider,ocaml
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default: False
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[n_det_max_stored]
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type: Det_number_max
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doc: Maximum number of determinants for which the full h matrix is stored. be careful, the memory requested scales as 10*n_det_max_stored**2. for instance, 90000 determinants represent a matrix of size 60 Gb.
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interface: ezfio,provider,ocaml
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default: 90000
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[state_average_weight]
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type: Strictly_positive_float
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doc: Weight of the states in state-average calculations.
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interface: ezfio,provider,ocaml
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default: 1.
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size: (determinants.n_states)
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