mirror of
https://github.com/QuantumPackage/qp2.git
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139 lines
3.6 KiB
INI
139 lines
3.6 KiB
INI
[n_det_max]
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type: Det_number_max
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doc: Maximum 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_print_wf]
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type: Det_number_max
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doc: Maximum number of determinants to be printed with the program print_wf
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interface: ezfio,provider,ocaml
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default: 10000
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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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[pruning]
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type: float
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doc: If p>0., remove p*Ndet determinants at every iteration
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interface: ezfio,provider,ocaml
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default: 0.
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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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[weight_one_e_dm]
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type: integer
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doc: Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
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interface: ezfio,provider,ocaml
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default: 2
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[weight_selection]
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type: integer
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doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching, 6: CI coefficients 7: input state-average multiplied by variance and rPT2 matching 8: input state-average multiplied by rPT2 matching 9: input state-average multiplied by variance matching
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interface: ezfio,provider,ocaml
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default: 2
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[threshold_generators]
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type: Threshold
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doc: Thresholds on generators (fraction of the square 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: Number of integers required to represent bitstrings (set in module :ref:`module_bitmask`)
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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: (set in module :ref:`module_bitmask`)
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type: Bit_kind
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[mo_label]
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interface: ezfio
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doc: Label of the |MOs| on which the determinants are expressed
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type: character*(64)
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[n_det]
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interface: ezfio
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doc: Number of determinants in the current wave function
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type: integer
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[n_det_qp_edit]
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interface: ezfio
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doc: Number of determinants to print in qp_edit
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type: integer
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[psi_coef]
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interface: ezfio
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doc: Coefficients of the wave function
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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: Determinants of the variational space
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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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[psi_coef_qp_edit]
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interface: ezfio
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doc: Coefficients of the wave function
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type: double precision
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size: (determinants.n_det_qp_edit,determinants.n_states)
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[psi_det_qp_edit]
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interface: ezfio
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doc: Determinants of the variational space
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type: integer*8
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size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det_qp_edit)
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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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[state_average_weight]
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type: double precision
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doc: Weight of the states in state-average calculations.
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interface: ezfio
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size: (determinants.n_states)
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[selection_factor]
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type: double precision
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doc: f such that the number of determinants to add is f * N_det * sqrt(N_states)
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interface: ezfio,provider,ocaml
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default: 1.
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[thresh_sym]
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type: Threshold
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doc: Thresholds to check if a determinant is connected with HF
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interface: ezfio,provider,ocaml
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default: 1.e-15
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[pseudo_sym]
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type: logical
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doc: If |true|, discard any Slater determinants with an interaction smaller than thresh_sym with HF.
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interface: ezfio,provider,ocaml
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default: False
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