Loading docs/source_docs/user_guide/inputs/chemical_reactions.rst +21 −21 Original line number Diff line number Diff line Loading @@ -52,55 +52,55 @@ time to enable caching of the numerical approximation of the Jacobian matrix is selected. The following inputs can be specified using the ``chemistry.integrator`` prefix: +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | | Description | Type | Default | +================================+===============================================================+==========+=========+ +=======================+=====================================================================+========+===========+ | burner_verbose | Enables the printing on screen of some integration statistics | int | 0 | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | ode_max_steps | The maximum number of substeps for the ODE integration | int | 150000 | +--------------------------------+---------------------------------------------------------------+----------+---------+ | jacobian_type | Select how to compute the jacobian for the ODE iterative | int | 0 | +-----------------------+---------------------------------------------------------------------+--------+-----------+ | jacobian_type | Select how to compute the jacobian for the ODE iterative | string | Numerical | | | solver. Available choices are: | | | | | | | | | | * 0 for a first-order numerical approximation | | | | | * 1 for the analytical jacobian (not available yet) | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ | | * ``Numerical`` for a first-order numerical approximation | | | | | * ``Broyden`` for Broyden's method (only for BackwardEuler) | | | +-----------------------+---------------------------------------------------------------------+--------+-----------+ | atol | Absolute tolerance for the ODE integration error test between | Real | 1.e-6 | | | the solution and the fine-step solution | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | rtol | Relative tolerance for the ODE integration error test between | Real | 1.e-6 | | | the solution and the fine-step solution | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | retry_atol | Overwrites the absolute tolerance value atol in case the ODE | Real | -1 | | | integration fails | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | retry_rtol | Overwrites the relative tolerance value rtol in case the ODE | Real | -1 | | | integration fails | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | retry_swap_jacobian | Swaps the type of jacobian (from 1 to 0 or vice versa) in | int | 1 | | | case the ODE integration fails | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | ode_max_dt | Maximum timestep size for the ODE integration substeps | Real | 1.e30 | +--------------------------------+---------------------------------------------------------------+----------+---------+ | maximum_timestep_change_factor | Only for StiffSolver::ForwardEuler, sets a maximum factor | Real | 1.001 | +-----------------------+---------------------------------------------------------------------+--------+-----------+ | max_dt_change_factor | Only for StiffSolver::ForwardEuler, sets a maximum factor | Real | 1.001 | | | for the change of the timestep for the internal substeps | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | max_iter | Maximum number of iterations for the internal Newton solver | int | 100 | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | linalg_do_pivoting | Only for StiffSolver::BackwardEuler and StiffSolver::VODE, | int | 1 | | | switches on/off the pivoting when solving the linear algebra | | | | | problem associated to the internal Newton solver | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | rp_rtol | Relative tolerance for the convergence test of the internal | Real | 1.e-6 | | | Newton solver. Valid only for StiffSolver::BackwardEuler | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | use_jacobian_caching | Only for StiffSolver::VODE, enables caching the numerical | int | 1 | | | jacobian | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | X_reject_buffer | Only for StiffSolver::VODE, constrain species abundances | Real | 1.0 | | | such that they don't change by more than a certain factor in | | | | | a given step | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ Below is an example for specifying chemical reactions for MFIX-Exa. 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docs/source_docs/user_guide/inputs/chemical_reactions.rst +21 −21 Original line number Diff line number Diff line Loading @@ -52,55 +52,55 @@ time to enable caching of the numerical approximation of the Jacobian matrix is selected. The following inputs can be specified using the ``chemistry.integrator`` prefix: +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | | Description | Type | Default | +================================+===============================================================+==========+=========+ +=======================+=====================================================================+========+===========+ | burner_verbose | Enables the printing on screen of some integration statistics | int | 0 | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | ode_max_steps | The maximum number of substeps for the ODE integration | int | 150000 | +--------------------------------+---------------------------------------------------------------+----------+---------+ | jacobian_type | Select how to compute the jacobian for the ODE iterative | int | 0 | +-----------------------+---------------------------------------------------------------------+--------+-----------+ | jacobian_type | Select how to compute the jacobian for the ODE iterative | string | Numerical | | | solver. Available choices are: | | | | | | | | | | * 0 for a first-order numerical approximation | | | | | * 1 for the analytical jacobian (not available yet) | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ | | * ``Numerical`` for a first-order numerical approximation | | | | | * ``Broyden`` for Broyden's method (only for BackwardEuler) | | | +-----------------------+---------------------------------------------------------------------+--------+-----------+ | atol | Absolute tolerance for the ODE integration error test between | Real | 1.e-6 | | | the solution and the fine-step solution | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | rtol | Relative tolerance for the ODE integration error test between | Real | 1.e-6 | | | the solution and the fine-step solution | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | retry_atol | Overwrites the absolute tolerance value atol in case the ODE | Real | -1 | | | integration fails | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | retry_rtol | Overwrites the relative tolerance value rtol in case the ODE | Real | -1 | | | integration fails | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | retry_swap_jacobian | Swaps the type of jacobian (from 1 to 0 or vice versa) in | int | 1 | | | case the ODE integration fails | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | ode_max_dt | Maximum timestep size for the ODE integration substeps | Real | 1.e30 | +--------------------------------+---------------------------------------------------------------+----------+---------+ | maximum_timestep_change_factor | Only for StiffSolver::ForwardEuler, sets a maximum factor | Real | 1.001 | +-----------------------+---------------------------------------------------------------------+--------+-----------+ | max_dt_change_factor | Only for StiffSolver::ForwardEuler, sets a maximum factor | Real | 1.001 | | | for the change of the timestep for the internal substeps | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | max_iter | Maximum number of iterations for the internal Newton solver | int | 100 | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | linalg_do_pivoting | Only for StiffSolver::BackwardEuler and StiffSolver::VODE, | int | 1 | | | switches on/off the pivoting when solving the linear algebra | | | | | problem associated to the internal Newton solver | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | rp_rtol | Relative tolerance for the convergence test of the internal | Real | 1.e-6 | | | Newton solver. Valid only for StiffSolver::BackwardEuler | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | use_jacobian_caching | Only for StiffSolver::VODE, enables caching the numerical | int | 1 | | | jacobian | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ | X_reject_buffer | Only for StiffSolver::VODE, constrain species abundances | Real | 1.0 | | | such that they don't change by more than a certain factor in | | | | | a given step | | | +--------------------------------+---------------------------------------------------------------+----------+---------+ +-----------------------+---------------------------------------------------------------------+--------+-----------+ Below is an example for specifying chemical reactions for MFIX-Exa. 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