mirror of
https://github.com/QuantumPackage/qp2.git
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90 lines
3.5 KiB
INI
90 lines
3.5 KiB
INI
[thresh_delta]
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type: double precision
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doc: Threshold to stop the optimization if the radius of the trust region delta < thresh_delta
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interface: ezfio,provider,ocaml
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default: 1.e-10
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[thresh_rho]
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type: double precision
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doc: Threshold for the step acceptance in the trust region algorithm, if (rho .geq. thresh_rho) the step is accepted, else the step is cancelled and a smaller step is tried until (rho .geq. thresh_rho)
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interface: ezfio,provider,ocaml
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default: 0.1
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[thresh_eig]
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type: double precision
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doc: Threshold to consider when an eigenvalue is 0 in the trust region algorithm
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interface: ezfio,provider,ocaml
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default: 1.e-12
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[thresh_model]
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type: double precision
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doc: If if ABS(criterion - criterion_model) < thresh_model, the program exit the trust region algorithm
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interface: ezfio,provider,ocaml
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default: 1.e-12
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[absolute_eig]
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type: logical
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doc: If True, the algorithm replace the eigenvalues of the hessian by their absolute value to compute the step (in the trust region)
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interface: ezfio,provider,ocaml
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default: false
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[thresh_wtg]
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type: double precision
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doc: Threshold in the trust region algorithm to considere when the dot product of the eigenvector W by the gradient v_grad is equal to 0. Must be smaller than thresh_eig by several order of magnitude to avoid numerical problem. If the research of the optimal lambda cannot reach the condition (||x|| .eq. delta) because (||x|| .lt. delta), the reason might be that thresh_wtg is too big or/and thresh_eig is too small
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interface: ezfio,provider,ocaml
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default: 1.e-6
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[thresh_wtg2]
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type: double precision
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doc: Threshold in the trust region algorithm to considere when the dot product of the eigenvector W by the gradient v_grad is 0 in the case of avoid_saddle .eq. true. There is no particular reason to put a different value that thresh_wtg, but it can be useful one day
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interface: ezfio,provider,ocaml
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default: 1.e-6
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[avoid_saddle]
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type: logical
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doc: Test to avoid saddle point, active if true
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interface: ezfio,provider,ocaml
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default: false
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[version_avoid_saddle]
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type: integer
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doc: cf. trust region, not stable
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interface: ezfio,provider,ocaml
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default: 3
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[thresh_rho_2]
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type: double precision
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doc: Threshold for the step acceptance for the research of lambda in the trust region algorithm, if (rho_2 .geq. thresh_rho_2) the step is accepted, else the step is rejected
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interface: ezfio,provider,ocaml
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default: 0.1
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[thresh_cc]
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type: double precision
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doc: Threshold to stop the research of the optimal lambda in the trust region algorithm when (dabs(1d0-||x||^2/delta^2) < thresh_cc)
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interface: ezfio,provider,ocaml
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default: 1.e-6
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[thresh_model_2]
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type: double precision
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doc: if (ABS(criterion - criterion_model) < thresh_model_2), i.e., the difference between the actual criterion and the predicted next criterion, during the research of the optimal lambda in the trust region algorithm it prints a warning
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interface: ezfio,provider,ocaml
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default: 1.e-12
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[version_lambda_search]
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type: integer
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doc: Research of the optimal lambda in the trust region algorithm to constrain the norm of the step by solving: 1 -> ||x||^2 - delta^2 .eq. 0, 2 -> 1/||x||^2 - 1/delta^2 .eq. 0
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interface: ezfio,provider,ocaml
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default: 2
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[nb_it_max_lambda]
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type: integer
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doc: Maximal number of iterations for the research of the optimal lambda in the trust region algorithm
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interface: ezfio,provider,ocaml
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default: 100
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[nb_it_max_pre_search]
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type: integer
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doc: Maximal number of iterations for the pre-research of the optimal lambda in the trust region algorithm
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interface: ezfio,provider,ocaml
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default: 40
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