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small doc corrections and formatting fixes

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Axel Kohlmeyer
2024-12-18 04:54:33 -05:00
parent 6505a9052b
commit 089e45375f
1 changed files with 14 additions and 12 deletions
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26
doc/src/pair_dispersion_d3.rst
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@ -42,15 +42,16 @@ The energy contribution :math:`E_i` for an atom :math:`i` is given by:
s_6 \frac{C_{6,ij}}{r^6_{ij}} f_6^{damp}(r_{ij}) +
s_8 \frac{C_{8,ij}}{r^8_{ij}} f_8^{damp}(r_{ij}) \big)
where :math:`C_n` is the averaged, geometry-dependent nth-order dispersion
coefficient for atom pair :math:`ij`, :math:`r_{ij}` their internuclear distance,
:math:`s_n` are XC functional-dependent scaling factor, and :math:`f_n^{damp}` are
damping functions.
where :math:`C_n` is the averaged, geometry-dependent nth-order
dispersion coefficient for atom pair :math:`ij`, :math:`r_{ij}` their
internuclear distance, :math:`s_n` are XC functional-dependent scaling
factor, and :math:`f_n^{damp}` are damping functions.
.. note::
It is currently *not* possible to calculate three-body dispersion
contributions, according for example to the Axilrod-Teller-Muto model.
contributions, according to, for example, the Axilrod-Teller-Muto
model.
Available damping functions are the original "zero-damping"
:ref:`(Grimme1) <Grimme1>`, Becke-Johnson damping :ref:`(Grimme2)
@ -83,16 +84,17 @@ and depend on the selected damping function.
This style is primarly supposed to be used combined with a
machine-learned interatomic potential trained on a DFT dataset (the
selected XC functional should be chosen accordingly) via the *pair_style
hybrid* command.
selected XC functional should be chosen accordingly) via the
:doc:`pair_style hybrid <pair_hybrid>` command.
Coefficients
""""""""""""
All the required coefficients are already stored internally, in the
d3_paramerters.h file. The only information to provide are the chemical
symbols of the atoms. The number of chemical symbols given must be
equal to the number of atom types used and should match their ordering.
All the required coefficients are already stored internally (in the
``src/EXTRA-PAIR/d3_parameters.h`` file). The only information to
provide are the chemical symbols of the atoms. The number of chemical
symbols given must be equal to the number of atom types used and must
match their ordering as atom types.
Mixing, shift, table, tail correction, restart, rRESPA info
@ -119,7 +121,7 @@ enabled if LAMMPS was built with that package. See the :doc:`Build
package <Build_package>` page for more info.
It is currently *not* possible to calculate three-body dispersion
contributions, ccording for example to the Axilrod-Teller-Muto model.
contributions according to, for example, the Axilrod-Teller-Muto model.
Related commands
""""""""""""""""