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qp2/src/mo_optimization/EZFIO.cfg
2023-09-15 11:37:11 +02:00

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[optimization_method]
type: character*(32)
doc: Define the kind of hessian for the orbital optimization full : full hessian, diag : diagonal hessian, none : no hessian
interface: ezfio,provider,ocaml
default: diag
[n_det_max_opt]
type: integer
doc: Maximal number of the determinants in the wf for the orbital optimization (to stop the optimization if n_det > n_det_max_opt)
interface: ezfio,provider,ocaml
default: 200000
[optimization_max_nb_iter]
type: integer
doc: Maximal number of iterations for the orbital optimization
interface: ezfio,provider,ocaml
default: 10
[thresh_opt_max_elem_grad]
type: double precision
doc: Threshold for the convergence, the optimization exits when the biggest element in the gradient is smaller than thresh_optimization_max_elem_grad
interface: ezfio,provider,ocaml
default: 1.e-5