50 lines
1.2 KiB
ReStructuredText
50 lines
1.2 KiB
ReStructuredText
.. index:: fix_modify AtC extrinsic electron_integration
|
|
|
|
fix_modify AtC extrinsic electron_integration command
|
|
=====================================================
|
|
|
|
Syntax
|
|
""""""
|
|
|
|
.. parsed-literal::
|
|
|
|
fix_modify <AtC fixID> extrinsic electron_integration <integration_type> [<num_subcycle_steps>]
|
|
|
|
* AtC fixID = ID of :doc:`fix atc <fix_atc>` instance
|
|
* extrinsic electron_integration = name of the AtC sub-command
|
|
* integration_type = *explicit* or *implicit* or *steady*
|
|
* num_subcycle_steps = number of subcycle steps for the electron time integration (optional)
|
|
|
|
|
|
Examples
|
|
""""""""
|
|
|
|
.. code-block:: LAMMPS
|
|
|
|
fix_modify AtC extrinsic electron_integration implicit
|
|
fix_modify AtC extrinsic electron_integration explicit 100
|
|
|
|
Description
|
|
"""""""""""
|
|
|
|
Switches between integration schemes for the electron temperature. The
|
|
number of subcycling steps used to integrate the electron temperature for
|
|
one LAMMPS timestep can be manually adjusted to capture fast electron
|
|
dynamics.
|
|
|
|
Restrictions
|
|
""""""""""""
|
|
|
|
For use only with the two_temperature type of the AtC fix (see
|
|
:doc:`fix atc <fix_atc>` command)
|
|
|
|
Related AtC commands
|
|
""""""""""""""""""""
|
|
|
|
- :ref:`fix_modify AtC command overview <atc_fix_modify>`
|
|
|
|
Default
|
|
"""""""
|
|
|
|
*implicit* and *subcycle_steps* = 1
|