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document coul/streitz and reax/c keywords to extract qeq parameters from pair styles

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Axel Kohlmeyer
2019-01-31 13:48:06 +01:00
parent 06d5c1d62f
commit c5256624e8
1 changed files with 7 additions and 3 deletions
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doc/src/fix_qeq.txt
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@ -22,7 +22,7 @@ Nevery = perform charge equilibration every this many steps :l
cutoff = global cutoff for charge-charge interactions (distance unit) :l cutoff = global cutoff for charge-charge interactions (distance unit) :l
tolerance = precision to which charges will be equilibrated :l tolerance = precision to which charges will be equilibrated :l
maxiter = maximum iterations to perform charge equilibration :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 zero or more keyword/value pairs may be appended :l
keyword = {alpha} or {qdamp} or {qstep} :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 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 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} 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 charges on atoms via the matrix inversion method. A tolerance of
1.0e-6 is usually a good number. 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 product of two Slater 1{s} orbitals. The expression for the Slater
1{s} orbital is given under equation (6) of the 1{s} orbital is given under equation (6) of the
"Streitz-Mintmire"_#Streitz1 paper. Only the {chi}, {eta}, {zeta}, and "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 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 of 1.0e-6 is usually a good number. Keyword {alpha} can be used to
change the Slater type orbital exponent. change the Slater type orbital exponent.