add pair style coul/cut/global and fix restart/data bugs in coul/cut

This commit is contained in:
Axel Kohlmeyer
2021-04-10 00:25:00 -04:00
parent ec6e2d35cb
commit d88cf587b2
10 changed files with 311 additions and 71 deletions

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@ -69,6 +69,7 @@ OPT.
* :doc:`comb3 <pair_comb>`
* :doc:`cosine/squared <pair_cosine_squared>`
* :doc:`coul/cut (gko) <pair_coul>`
* :doc:`coul/cut/global (o) <pair_coul>`
* :doc:`coul/cut/soft (o) <pair_fep_soft>`
* :doc:`coul/debye (gko) <pair_coul>`
* :doc:`coul/diel (o) <pair_coul_diel>`

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@ -10,6 +10,8 @@
.. index:: pair_style coul/dsf/gpu
.. index:: pair_style coul/dsf/kk
.. index:: pair_style coul/dsf/omp
.. index:: pair_style coul/cut/global
.. index:: pair_style coul/cut/global/omp
.. index:: pair_style coul/long
.. index:: pair_style coul/long/omp
.. index:: pair_style coul/long/kk
@ -40,6 +42,11 @@ pair_style coul/dsf command
Accelerator Variants: *coul/dsf/gpu*, *coul/dsf/kk*, *coul/dsf/omp*
pair_style coul/cut/global command
==================================
Accelerator Variants: *coul/cut/omp*
pair_style coul/long command
============================
@ -76,8 +83,8 @@ Syntax
pair_style coul/cut cutoff
pair_style coul/debye kappa cutoff
pair_style coul/dsf alpha cutoff
pair_style coul/cut/global cutoff
pair_style coul/long cutoff
pair_style coul/long/gpu cutoff
pair_style coul/wolf alpha cutoff
pair_style coul/streitz cutoff keyword alpha
pair_style tip4p/cut otype htype btype atype qdist cutoff
@ -245,6 +252,11 @@ Streitz-Mintmire parameterization for the material being modeled.
----------
Pair style *coul/cut/global* computes the same Coulombic interactions
as style *coul/cut* except that it allows only a single global cutoff
and thus makes it compatible for use in combination with long-range
coulomb styles in :doc:`hybrid pair styles <pair_hybrid>`.
Styles *coul/long* and *coul/msm* compute the same Coulombic
interactions as style *coul/cut* except that an additional damping
factor is applied so it can be used in conjunction with the

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@ -133,6 +133,7 @@ accelerated styles exist.
* :doc:`comb3 <pair_comb>` - charge-optimized many-body (COMB3) potential
* :doc:`cosine/squared <pair_cosine_squared>` - Cooke-Kremer-Deserno membrane model potential
* :doc:`coul/cut <pair_coul>` - cutoff Coulomb potential
* :doc:`coul/cut/global <pair_coul>` - cutoff Coulomb potential
* :doc:`coul/cut/soft <pair_fep_soft>` - Coulomb potential with a soft core
* :doc:`coul/debye <pair_coul>` - cutoff Coulomb potential with Debye screening
* :doc:`coul/diel <pair_coul_diel>` - Coulomb potential with dielectric permittivity