From d33ecd6bbfe5e759fe935be9ca600dd0ffa927ea Mon Sep 17 00:00:00 2001 From: megmcca Date: Sun, 29 Sep 2024 05:58:02 -0600 Subject: [PATCH] reorder ctip style --- doc/src/pair_coul.rst | 68 +++++++++++++++++++++---------------------- 1 file changed, 34 insertions(+), 34 deletions(-) diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst index 784bd89240..cccdd46694 100644 --- a/doc/src/pair_coul.rst +++ b/doc/src/pair_coul.rst @@ -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 `. ---------- +.. versionadded:: TBD + +Style *coul/ctip* computes the Coulomb interations as described in +:ref:`Plummer `. 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 ` +command. Charge equilibration must be performed with the :doc:`fix qeq/ctip +` 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 `. 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 ` -command. Charge equilibration must be performed with the :doc:`fix qeq/ctip -` 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