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Added the documentation for atom style dielectric and for compute efield/atom

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This commit is contained in:
Trung Nguyen
2021-06-07 16:36:45 -05:00
parent ffd1b2bfa9
commit 337527282d
2 changed files with 31 additions and 10 deletions
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13
doc/src/atom_style.rst
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@ -88,6 +88,8 @@ quantities.
+--------------+-----------------------------------------------------+--------------------------------------+
| *charge* | charge | atomic system with charges |
+--------------+-----------------------------------------------------+--------------------------------------+
| *dielectric* | dipole, area, curvature | system with surface polarization |
+--------------+-----------------------------------------------------+--------------------------------------+
| *dipole* | charge and dipole moment | system with dipolar particles |
+--------------+-----------------------------------------------------+--------------------------------------+
| *dpd* | internal temperature and internal energies | DPD particles |
@ -166,6 +168,17 @@ a point particle. If it is an ellipsoid, it also stores a shape
vector with the 3 diameters of the ellipsoid and a quaternion 4-vector
with its orientation.
For the *dielectric* style, each particle can be either a physical
particle (e.g. an ion), or an interface particle representing a boundary
element. For physical particles, the per-particle properties are
the same as atom_style full. For interface particles, in addition to
these properties, each particle also has an area, a normal unit vector,
a mean local curvature, the mean and difference of the dielectric constants
of two sides of the interface, and the local dielectric constant at the
boundary element. The distinction between the physical and interface
particles is only meaningful when :doc:`fix polarize <fix_polarize>`
commands are applied to the interface particles.
For the *dipole* style, a point dipole is defined for each point
particle. Note that if you wish the particles to be finite-size
spheres as in a Stockmayer potential for a dipolar fluid, so that the

28
doc/src/compute_efield_atom.rst
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@ -19,20 +19,26 @@ Examples
.. code-block:: LAMMPS
compute 1 all efield/atom
compute 1 all efield/atom pair yes kspace no
Description
"""""""""""
FIXME update docs from here
Define a computation that calculates the electric field at each atom in a group.
The compute should only enabled with pair and kspace styles that are provided
by the USER-DIELECTRIC package because only these styles compute the per-atom
electric field at every time step.
Define a computation that calculates the per-atom translational
kinetic energy for each atom in a group.
The electric field is a 3-component vector. The value of the electric field
components will be 0.0 for atoms not in the specified compute group.
The kinetic energy is simply 1/2 m v\^2, where m is the mass and v is
the velocity of each atom.
----------
The keyword/value option pairs are used in the following ways.
For the *pair* and *kspace* keywords, the real-space and reciprocal-space
contributions to the electric field can be turned off and on.
The value of the kinetic energy will be 0.0 for atoms not in the
specified compute group.
Output info
"""""""""""
@ -42,11 +48,12 @@ any command that uses per-atom values from a compute as input. See
the :doc:`Howto output <Howto_output>` doc page for an overview of
LAMMPS output options.
The per-atom vector values will be in energy :doc:`units <units>`.
The per-atom vector values will be in electric field :doc:`units <units>`.
Restrictions
""""""""""""
none
This compute is part of the USER-DIELECTRIC package. It is only enabled if
LAMMPS was built with that package.
Related commands
""""""""""""""""
@ -56,4 +63,5 @@ Related commands
Default
"""""""
none
The option defaults are pair = yes and kspace = yes.