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integrate into manual and build/source code system. apply conventions

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This commit is contained in:
Axel Kohlmeyer
2022-01-22 16:24:51 -05:00
parent 5db5322902
commit fa88dacd7b
5 changed files with 10 additions and 3 deletions
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1
doc/src/Commands_compute.rst
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@ -33,6 +33,7 @@ KOKKOS, o = OPENMP, t = OPT.
* :doc:`body/local <compute_body_local>`
* :doc:`bond <compute_bond>`
* :doc:`bond/local <compute_bond_local>`
* :doc:`born/matrix <compute_born_matrix>`
* :doc:`centro/atom <compute_centro_atom>`
* :doc:`centroid/stress/atom <compute_stress_atom>`
* :doc:`chunk/atom <compute_chunk_atom>`

1
doc/src/compute.rst
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@ -179,6 +179,7 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
* :doc:`body/local <compute_body_local>` - attributes of body sub-particles
* :doc:`bond <compute_bond>` - energy of each bond sub-style
* :doc:`bond/local <compute_bond_local>` - distance and energy of each bond
* :doc:`born/matrix <compute_born_matrix>` - second derivative or potential with respect to strain
* :doc:`centro/atom <compute_centro_atom>` - centro-symmetry parameter for each atom
* :doc:`centroid/stress/atom <compute_stress_atom>` - centroid based stress tensor for each atom
* :doc:`chunk/atom <compute_chunk_atom>` - assign chunk IDs to each atom

7
doc/src/compute_born_matrix.rst
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@ -109,6 +109,9 @@ The array values calculated by this compute are all "extensive".
Restrictions
""""""""""""
This compute is part of the EXTRA-COMPUTE package. It is only enabled if
LAMMPS was built with that package. See the :doc:`Build package <Build_package>` page for more info.
The Born term can be decomposed as a product of two terms. The first one
is a general term which depends on the configuration. The second one is
specific to every interaction composing your forcefield (non-bonded,
@ -124,8 +127,8 @@ none
.. _VanWorkum:
K.Van Workum et al. J. Chem. Phys. 125 144506 (2006)
**(Van Workum)** K. Van Workum et al., J. Chem. Phys. 125 144506 (2006)
.. _Voyiatzis:
E.Voyiatzis, Computer Physics Communications 184(2013)27-33
**(Voyiatzis)** E. Voyiatzis, Computer Physics Communications 184(2013)27-33

2
src/.gitignore vendored
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@ -435,6 +435,8 @@
/compute_basal_atom.h
/compute_body_local.cpp
/compute_body_local.h
/compute_born_matrix.cpp
/compute_born_matrix.h
/compute_cnp_atom.cpp
/compute_cnp_atom.h
/compute_damage_atom.cpp

2
src/EXTRA-COMPUTE/compute_born_matrix.h
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
http://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract