Loading doc/src/pair_coul_slater.rst +18 −23 Original line number Diff line number Diff line Loading @@ -12,10 +12,10 @@ Syntax .. code-block:: LAMMPS pair_style coul/slater/cut lamda cutoff pair_style coul/slater/long lamda cutoff pair_style coul/slater/cut lambda cutoff pair_style coul/slater/long lambda cutoff lamda = decay length of the charge (distance units) lambda = decay length of the charge (distance units) cutoff = cutoff (distance units) Examples Loading Loading @@ -45,9 +45,8 @@ distribution in the Coulomb potential, following the formulation of E = \frac{Cq_iq_j}{\epsilon r} \left( 1- \left( 1 + \frac{r_{ij}}{\lambda} exp\left( -2r_{ij}/\lambda \right) \right) \right) \qquad r < r_c where :math:`r_c` is the cutoff distance and :math:`\lambda` is the decay length of the charge. C is the same Coulomb conversion factor as in the pair\_styles coul/cut and coul/long. In this way the Coulomb C is the same Coulomb conversion factor as in the pair_styles coul/cut and coul/long. In this way the Coulomb interaction between ions is corrected at small distances r. For the *coul/slater/cut* style, the potential energy for distances larger than the cutoff is zero, while for the *coul/slater/long*, the long-range interactions are computed either by the Ewald or the PPPM technique. Loading @@ -66,17 +65,15 @@ commands: * :math:`r_c` (distance units) The global decay length of the charge (:math:`\lambda`) specified in the pair\_style command is used for all pairs. The global decay length of the charge (:math:`\lambda`) specified in the pair_style command is used for all pairs. ---------- **Mixing, shift, table, tail correction, restart, rRESPA info**\ : For atom type pairs I,J and I != J, the cutoff distance for the *coul/slater* styles can be mixed. The default mix value is *geometric*\ . See the "pair\_modify" command for details. See the "pair_modify" command for details. The :doc:`pair_modify <pair_modify>` shift and table options are not relevant for these pair styles. Loading @@ -85,7 +82,7 @@ These pair styles do not support the :doc:`pair_modify <pair_modify>` tail option for adding long-range tail corrections to energy and pressure. These pair styles write their information to :doc:`binary restart files <restart>`, so pair\_style and pair\_coeff commands do not need These pair styles write their information to :doc:`binary restart files <restart>`, so pair_style and pair_coeff commands do not need to be specified in an input script that reads a restart file. This pair style can only be used via the *pair* keyword of the Loading @@ -109,13 +106,11 @@ Related commands ---------- .. _Melchor: **(Melchor)** Gonzalez-Melchor, Mayoral, Velázquez, and Alejandre, J Chem Phys, 125, 224107 (2006). **(Melchor)** Gonzalez-Melchor, Mayoral, Velazquez, and Alejandre, J Chem Phys, 125, 224107 (2006). .. _Vaiwala: **(Vaiwala)** Vaiwala, Jadhav, and Thaokar, J Chem Phys, 146, 124904 (2017). Loading
doc/src/pair_coul_slater.rst +18 −23 Original line number Diff line number Diff line Loading @@ -12,10 +12,10 @@ Syntax .. code-block:: LAMMPS pair_style coul/slater/cut lamda cutoff pair_style coul/slater/long lamda cutoff pair_style coul/slater/cut lambda cutoff pair_style coul/slater/long lambda cutoff lamda = decay length of the charge (distance units) lambda = decay length of the charge (distance units) cutoff = cutoff (distance units) Examples Loading Loading @@ -45,9 +45,8 @@ distribution in the Coulomb potential, following the formulation of E = \frac{Cq_iq_j}{\epsilon r} \left( 1- \left( 1 + \frac{r_{ij}}{\lambda} exp\left( -2r_{ij}/\lambda \right) \right) \right) \qquad r < r_c where :math:`r_c` is the cutoff distance and :math:`\lambda` is the decay length of the charge. C is the same Coulomb conversion factor as in the pair\_styles coul/cut and coul/long. In this way the Coulomb C is the same Coulomb conversion factor as in the pair_styles coul/cut and coul/long. In this way the Coulomb interaction between ions is corrected at small distances r. For the *coul/slater/cut* style, the potential energy for distances larger than the cutoff is zero, while for the *coul/slater/long*, the long-range interactions are computed either by the Ewald or the PPPM technique. Loading @@ -66,17 +65,15 @@ commands: * :math:`r_c` (distance units) The global decay length of the charge (:math:`\lambda`) specified in the pair\_style command is used for all pairs. The global decay length of the charge (:math:`\lambda`) specified in the pair_style command is used for all pairs. ---------- **Mixing, shift, table, tail correction, restart, rRESPA info**\ : For atom type pairs I,J and I != J, the cutoff distance for the *coul/slater* styles can be mixed. The default mix value is *geometric*\ . See the "pair\_modify" command for details. See the "pair_modify" command for details. The :doc:`pair_modify <pair_modify>` shift and table options are not relevant for these pair styles. Loading @@ -85,7 +82,7 @@ These pair styles do not support the :doc:`pair_modify <pair_modify>` tail option for adding long-range tail corrections to energy and pressure. These pair styles write their information to :doc:`binary restart files <restart>`, so pair\_style and pair\_coeff commands do not need These pair styles write their information to :doc:`binary restart files <restart>`, so pair_style and pair_coeff commands do not need to be specified in an input script that reads a restart file. This pair style can only be used via the *pair* keyword of the Loading @@ -109,13 +106,11 @@ Related commands ---------- .. _Melchor: **(Melchor)** Gonzalez-Melchor, Mayoral, Velázquez, and Alejandre, J Chem Phys, 125, 224107 (2006). **(Melchor)** Gonzalez-Melchor, Mayoral, Velazquez, and Alejandre, J Chem Phys, 125, 224107 (2006). .. _Vaiwala: **(Vaiwala)** Vaiwala, Jadhav, and Thaokar, J Chem Phys, 146, 124904 (2017).
