diff --git a/doc/src/pair_lj_pirani.rst b/doc/src/pair_lj_pirani.rst index 7a28f280a7..c7f2703c01 100644 --- a/doc/src/pair_lj_pirani.rst +++ b/doc/src/pair_lj_pirani.rst @@ -50,45 +50,42 @@ Lennard-Jones (LJ) formulation is usually applied. :math:`r_c` is the cutoff. -An additional parameter, :math:`\alpha`, has been introduced in order -to be able to recover the traditional Lennard-Jones 12-6 with a specific -choice of parameters. With :math:`R_m \equiv r_0 = \sigma \cdot 2^{1 / 6}`, -:math:`\alpha = 0`, :math:`\beta = 12` and :math:`\gamma = 6` -it is straightforward to prove that LJ 12-6 is obtained. Also, it can be +An additional parameter, :math:`\alpha`, has been introduced in order to +be able to recover the traditional Lennard-Jones 12-6 with a specific +choice of parameters. With :math:`R_m \equiv r_0 = \sigma \cdot 2^{1 / +6}`, :math:`\alpha = 0`, :math:`\beta = 12` and :math:`\gamma = 6` it is +straightforward to prove that LJ 12-6 is obtained. Also, it can be verified that using :math:`\alpha= 4`, :math:`\beta= 8` and :math:`\gamma = 6`, at the equilibrium distance, the first and second derivatives of ILJ match those of LJ 12-6. The parameter :math:`R_m` -corresponds to the equilibrium distance and :math:`\epsilon` to the -well depth. +corresponds to the equilibrium distance and :math:`\epsilon` to the well +depth. This potential provides some advantages with respect to the standard LJ potential, as explained in :ref:`(Pirani) `: it provides a more -realistic description of the long range behaviour and an attenuation of +realistic description of the long range behavior and an attenuation of the hardness of the repulsive wall. - This force field can be used for neutral-neutral (:math:`\gamma = 6`), -ion-neutral (:math:`\gamma = 4`) or ion-ion systems (:math:`\gamma = 1`). -Notice that this implementation does not include explicit electrostatic -interactions. If these are desired, this pair style should be used along -with a Coulomb pair style :doc:`pair_style coul/cut ` and -optional long-range Coulombics, which can be done using the pair style -hybrid :doc:`pair_style hybrid ` and kspace -style :doc:`kspace_style ` commands. +ion-neutral (:math:`\gamma = 4`) or ion-ion systems (:math:`\gamma = +1`). Notice that this implementation does not include explicit +electrostatic interactions. If these are desired, this pair style +should be used along with a Coulomb pair style like +:doc:`pair styles coul/cut or coul/long ` by using +:doc:`pair style hybrid/overlay ` and a suitable +kspace style :doc:``, if needed. - -As discussed in :ref:`(Pirani) `, analyses of a -variety of systems showed that :math:`\alpha= 4` generally works very well. -In some special cases (e.g. those involving very small multiple charged ions) -this factor may take a slightly different value. The parameter +As discussed in :ref:`(Pirani) `, analysis of a variety of +systems showed that :math:`\alpha= 4` generally works very well. In +some special cases (e.g. those involving very small multiple charged +ions) this factor may take a slightly different value. The parameter :math:`\beta` codifies the hardness (polarizability) of the interacting -partners, and for neutral-neutral systems it usually ranges from 6 to 11. -Moreover, the modulation of :math:`\beta` can model additional interaction -effects, such as charge transfer in the perturbative limit, and can -mitigate the effect of some uncertainty in the data used to build up -the potential function. - +partners, and for neutral-neutral systems it usually ranges from 6 +to 11. Moreover, the modulation of :math:`\beta` can model additional +interaction effects, such as charge transfer in the perturbative limit, +and can mitigate the effect of some uncertainty in the data used to +build up the potential function. The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 2a774e4993..cf90ce802d 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2965,6 +2965,7 @@ Piola pIp pipelining Pirani +pirani Pisarev Pishevar Pitera diff --git a/third_party/nlohmann/json.hpp b/src/nlohmann/json.hpp similarity index 100% rename from third_party/nlohmann/json.hpp rename to src/nlohmann/json.hpp