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reorder ctip style

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This commit is contained in:
megmcca
2024-09-29 05:58:02 -06:00
parent 58272bca00
commit d33ecd6bbf
1 changed files with 34 additions and 34 deletions
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68
doc/src/pair_coul.rst
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@ -4,6 +4,7 @@
.. index:: pair_style coul/cut/omp
.. index:: pair_style coul/cut/global
.. index:: pair_style coul/cut/global/omp
.. index:: pair_style coul/ctip
.. index:: pair_style coul/debye
.. index:: pair_style coul/debye/gpu
.. index:: pair_style coul/debye/kk
@ -20,7 +21,6 @@
.. index:: pair_style coul/msm
.. index:: pair_style coul/msm/omp
.. index:: pair_style coul/streitz
.. index:: pair_style coul/ctip
.. index:: pair_style coul/wolf
.. index:: pair_style coul/wolf/kk
.. index:: pair_style coul/wolf/omp
@ -39,6 +39,9 @@ pair_style coul/cut/global command
Accelerator Variants: *coul/cut/omp*
pair_style coul/ctip command
============================
pair_style coul/debye command
=============================
@ -65,9 +68,6 @@ Accelerator Variants: *coul/msm/omp*
pair_style coul/streitz command
===============================
pair_style coul/ctip command
============================
pair_style coul/wolf command
============================
@ -90,12 +90,12 @@ Syntax
pair_style coul/cut cutoff
pair_style coul/cut/global cutoff
pair_style coul/ctip alpha cutoff
pair_style coul/debye kappa cutoff
pair_style coul/dsf alpha cutoff
pair_style coul/exclude cutoff
pair_style coul/long cutoff
pair_style coul/wolf alpha cutoff
pair_style coul/ctip alpha cutoff
pair_style coul/streitz cutoff keyword alpha
* cutoff = global cutoff for Coulombic interactions
@ -120,6 +120,9 @@ Examples
pair_coeff * *
pair_coeff 2 2 3.5
pair_style coul/ctip 0.30 12.0
pair_coeff * * NiO.ctip Ni O
pair_style coul/debye 1.4 3.0
pair_coeff * *
pair_coeff 2 2 3.5
@ -143,9 +146,6 @@ Examples
pair_style coul/streitz 12.0 wolf 0.30
pair_coeff * * AlO.streitz Al O
pair_style coul/ctip 0.30 12.0
pair_coeff * * NiO.ctip Ni O
pair_style tip4p/cut 1 2 7 8 0.15 12.0
pair_coeff * *
@ -180,6 +180,32 @@ coulomb styles in :doc:`hybrid pair styles <pair_hybrid>`.
----------
.. versionadded:: TBD
Style *coul/ctip* computes the Coulomb interations as described in
:ref:`Plummer <Plummer1>`. It uses the the damped shifted model as in
style *coul/dsf* but is further extended to the second derivative of
the potential and incorporates empirical charge shielding meant to
approximate the more expensive Coulomb integrals used in style *coul/streitz*.
More details can be found in the referenced paper. Like the style *coul/streitz*,
style *coul/ctip* is a variable charge potential and must be hybridized
with a short-range potential via the :doc:`pair_style hybrid/overlay <pair_hybrid>`
command. Charge equilibration must be performed with the :doc:`fix qeq/ctip
<fix_qeq>` command. For example:
.. code-block:: LAMMPS
pair_style hybrid/overlay eam/fs coul/ctip 0.30 12.0
pair_coeff * * eam/fs NiO.eam.fs Ni O
pair_coeff * * coul/ctip NiO.ctip Ni O
fix 1 all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
See the examples/ctip directory for an example input script using the CTIP
potential. An Ni-O CTIP and EAM/FS parametrization are included for use with
the example.
----------
Style *coul/debye* adds an additional exp() damping factor to the
Coulombic term, given by
@ -288,32 +314,6 @@ Streitz-Mintmire parameterization for the material being modeled.
----------
.. versionadded:: TBD
Style *coul/ctip* computes the Coulomb interations as described in
:ref:`Plummer <Plummer1>`. It uses the the damped shifted model as in
style *coul/dsf* but is further extended to the second derivative of
the potential and incorporates empirical charge shielding meant to
approximate the more expensive Coulomb integrals used in style *coul/streitz*.
More details can be found in the referenced paper. Like the style *coul/streitz*,
style *coul/ctip* is a variable charge potential and must be hybridized
with a short-range potential via the :doc:`pair_style hybrid/overlay <pair_hybrid>`
command. Charge equilibration must be performed with the :doc:`fix qeq/ctip
<fix_qeq>` command. For example:
.. code-block:: LAMMPS
pair_style hybrid/overlay eam/fs coul/ctip 0.30 12.0
pair_coeff * * eam/fs NiO.eam.fs Ni O
pair_coeff * * coul/ctip NiO.ctip Ni O
fix 1 all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
See the examples/ctip directory for an example input script using the CTIP
potential. An Ni-O CTIP and EAM/FS parametrization are included for use with
the example.
----------
Pair style *coul/exclude* computes Coulombic interactions like *coul/cut*
but **only** applies them to excluded pairs using a scaling factor
of :math:`\gamma - 1.0` with :math:`\gamma` being the factor assigned