From c5256624e8571f7c22bffc2843b0b76bfe317ed7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 31 Jan 2019 13:48:06 +0100
Subject: [PATCH] document coul/streitz and reax/c keywords to extract qeq
parameters from pair styles
---
doc/src/fix_qeq.txt | 10 +++++++---
1 file changed, 7 insertions(+), 3 deletions(-)
diff --git a/doc/src/fix_qeq.txt b/doc/src/fix_qeq.txt
index 46d2dd918c..2e3872de60 100644
--- a/doc/src/fix_qeq.txt
+++ b/doc/src/fix_qeq.txt
@@ -22,7 +22,7 @@ Nevery = perform charge equilibration every this many steps :l
cutoff = global cutoff for charge-charge interactions (distance unit) :l
tolerance = precision to which charges will be equilibrated :l
maxiter = maximum iterations to perform charge equilibration :l
-qfile = a filename with QEq parameters :l
+qfile = a filename with QEq parameters or {coul/streitz} or {reax/c} :l
zero or more keyword/value pairs may be appended :l
keyword = {alpha} or {qdamp} or {qstep} :l
@@ -122,7 +122,9 @@ field"_#vanDuin paper. The shielding accounts for charge overlap
between charged particles at small separation. This style is the same
as "fix qeq/reax"_fix_qeq_reax.html, and can be used with "pair_style
reax/c"_pair_reaxc.html. Only the {chi}, {eta}, and {gamma}
-parameters from the {qfile} file are used. This style solves partial
+parameters from the {qfile} file are used. When using the string
+{reax/c} as filename, these parameters are extracted directly from
+an active {reax/c} pair style. This style solves partial
charges on atoms via the matrix inversion method. A tolerance of
1.0e-6 is usually a good number.
@@ -132,7 +134,9 @@ that the interaction between a pair of charged particles is the
product of two Slater 1{s} orbitals. The expression for the Slater
1{s} orbital is given under equation (6) of the
"Streitz-Mintmire"_#Streitz1 paper. Only the {chi}, {eta}, {zeta}, and
-{qcore} parameters from the {qfile} file are used. This style solves
+{qcore} parameters from the {qfile} file are used. When using the string
+{coul/streitz} as filename, these parameters are extracted directly from
+an active {coul/streitz} pair style. This style solves
partial charges on atoms via the matrix inversion method. A tolerance
of 1.0e-6 is usually a good number. Keyword {alpha} can be used to
change the Slater type orbital exponent.
--
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