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30 lines
1.1 KiB
INI
30 lines
1.1 KiB
INI
[optimization_method]
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type: character*(32)
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doc: Define the kind of hessian for the orbital optimization full : full hessian, diag : diagonal hessian, none : no hessian
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interface: ezfio,provider,ocaml
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default: full
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[n_det_start]
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type: integer
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doc: Number of determinants after which the orbital optimization will start, n_det_start must be greater than 1. The algorithm does a cipsi until n_det > n_det_start and the optimization starts after
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interface: ezfio,provider,ocaml
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default: 5
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[n_det_max_opt]
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type: integer
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doc: Maximal number of the determinants in the wf for the orbital optimization (to stop the optimization if n_det > n_det_max_opt)
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interface: ezfio,provider,ocaml
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default: 200000
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[optimization_max_nb_iter]
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type: integer
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doc: Maximal number of iterations for the orbital optimization
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interface: ezfio,provider,ocaml
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default: 20
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[thresh_opt_max_elem_grad]
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type: double precision
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doc: Threshold for the convergence, the optimization exits when the biggest element in the gradient is smaller than thresh_optimization_max_elem_grad
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interface: ezfio,provider,ocaml
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default: 1.e-5
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