2023-04-18 13:56:30 +02:00
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[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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2023-08-22 11:27:36 +02:00
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default: diag
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2023-04-18 13:56:30 +02:00
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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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2023-08-22 11:27:36 +02:00
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default: 10
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2023-04-18 13:56:30 +02:00
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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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