update 2 doc pages for DIELECTRIC package

This commit is contained in:
Steve Plimpton
2024-04-09 09:25:21 -06:00
parent 21512df264
commit 41591826fb
2 changed files with 25 additions and 27 deletions

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@ -283,21 +283,22 @@ Note that there may be additional arguments required along with the
arguments are described on the :doc:`Howto body <Howto_body>` doc page.
For the *dielectric* style, each particle can be either a physical
particle (e.g. an ion), or an interface particle representing a boundary
element between two regions of different dielectric constant. For
interface particles, in addition to the properties associated with
atom_style full, each particle also should be assigned a normal unit
vector (defined by normx, normy, normz), an area (area/patch), the
particle (e.g. an ion), or an interface particle representing a
boundary element between two regions of different dielectric
constant. For interface particles, in addition to the properties
associated with atom_style full, each particle also should be assigned
a unit dipole vector (mu) representing the direction of the induced
dipole moment at each interface particle, an area (area/patch), the
difference and mean of the dielectric constants of two sides of the
interface along the direction of the normal vector (ed and em), the
local dielectric constant at the boundary element (epsilon), and a mean
local curvature (curv). Physical particles must be assigned these
values, as well, but only their local dielectric constants will be used;
see documentation for associated :doc:`pair styles <pair_dielectric>`
and :doc:`fixes <fix_polarize>`. The distinction between the physical
and interface particles is only meaningful when :doc:`fix polarize
<fix_polarize>` commands are applied to the interface particles. This
style is part of the DIELECTRIC package.
local dielectric constant at the boundary element (epsilon), and a
mean local curvature (curv). Physical particles must be assigned
these values, as well, but only their local dielectric constants will
be used; see documentation for associated :doc:`pair styles
<pair_dielectric>` and :doc:`fixes <fix_polarize>`. The distinction
between the physical and interface particles is only meaningful when
:doc:`fix polarize <fix_polarize>` commands are applied to the
interface particles. This style is part of the DIELECTRIC package.
For the *dipole* style, a point dipole vector mu is defined for each
point particle. Note that if you wish the particles to be finite-size

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@ -838,7 +838,7 @@ of analysis.
* - charge
- atom-ID atom-type q x y z
* - dielectric
- atom-ID atom-type q x y z normx normy normz area ed em epsilon curvature
- atom-ID atom-type q x y z mux muy muz area ed em epsilon curvature
* - dipole
- atom-ID atom-type q x y z mux muy muz
* - dpd
@ -901,8 +901,6 @@ The per-atom values have these meanings and units, listed alphabetically:
* mass = mass of particle (mass units)
* molecule-ID = integer ID of molecule the atom belongs to
* mux,muy,muz = components of dipole moment of atom (dipole units) (see general triclinic note below)
* normx,normy,normz = components of dielectric dipole moment of atom (dipole
units) (see general triclinic note below)
* q = charge on atom (charge units)
* rho = density (need units) for SPH particles
* sp = magnitude of magnetic spin of atom (Bohr magnetons)
@ -928,17 +926,16 @@ zero.
If the data file defines a general triclinic box, then the
following per-atom values in the list above are per-atom vectors
which imply an orientation: (mux,muy,muz), (normx,normy,normz),
(spx,spy,spz). This means they should be specified consistent with
the general triclinic box and its orientation relative to the
standard x,y,z coordinate axes. For example a dipole moment vector
which will be in the +x direction once LAMMPS converts from a
general to restricted triclinic box, should be specified in the
data file in the direction of the **A** edge vector. Likewise the
(x0,y0,z0) per-atom strain-free coordinates should be inside the
general triclinic simulation box as explained in the note above.
See the :doc:`Howto triclinic <Howto_triclinic>` doc page for more
details.
which imply an orientation: (mux,muy,muz) and (spx,spy,spz). This
means they should be specified consistent with the general
triclinic box and its orientation relative to the standard x,y,z
coordinate axes. For example a dipole moment vector which will be
in the +x direction once LAMMPS converts from a general to
restricted triclinic box, should be specified in the data file in
the direction of the **A** edge vector. Likewise the (x0,y0,z0)
per-atom strain-free coordinates should be inside the general
triclinic simulation box as explained in the note above. See the
:doc:`Howto triclinic <Howto_triclinic>` doc page for more details.
The atom-ID is used to identify the atom throughout the simulation and
in dump files. Normally, it is a unique value from 1 to Natoms for