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Tweaked doc page

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This commit is contained in:
Aidan Thompson
2019-08-25 23:26:42 -06:00
parent fb702fa9d6
commit 07fceec1ee
1 changed files with 23 additions and 4 deletions
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27
doc/src/compute_orientorder_atom.txt
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@ -29,7 +29,8 @@ keyword = {cutoff} or {nnn} or {degrees} or {components}
compute 1 all orientorder/atom
compute 1 all orientorder/atom degrees 5 4 6 8 10 12 nnn NULL cutoff 1.5
compute 1 all orientorder/atom degrees 2 4 6 components 6 nnn NULL cutoff 3.0 :pre
compute 1 all orientorder/atom wl/hat yes
compute 1 all orientorder/atom components 6 :pre
[Description:]
@ -73,7 +74,18 @@ parameters are zero for atoms in cubic crystals (see
= sqrt(7/3)/8 = 0.19094.... The numerical values of all order
parameters up to {Q}12 for a range of commonly encountered
high-symmetry structures are given in Table I of "Mickel et
al."_#Mickel.
al."_#Mickel, and these can be reproduced with this compute
The optional keyword {wl} will output the third-order invariants {Wl}
(see Eq. 1.4 in "Steinhardt"_#Steinhardt) for the same degrees as
for the {Ql} parameters.
The optional keyword {wl/hat} will output the third-order invariants
normalized by {Ql^3} (see Eq. 2.2 in "Steinhardt"_#Steinhardt)
for the same degrees as for the {Ql} parameters. The numerical
values of {Wlhat} for a range of commonly encountered high-symmetry
structures are given in Table I of "Steinhardt"_#Steinhardt, and these
can be reproduced with this keyword.
The optional keyword {components} will output the components of the
normalized complex vector {Ybar_lm} of degree {ldegree}, which must be
@ -84,7 +96,7 @@ particles, as discussed in "ten Wolde"_#tenWolde2.
The value of {Ql} is set to zero for atoms not in the
specified compute group, as well as for atoms that have less than
{nnn} neighbors within the distance cutoff.
{nnn} neighbors within the distance cutoff, unless {nnn} is NULL.
The neighbor list needed to compute this quantity is constructed each
time the calculation is performed (i.e. each time a snapshot of atoms
@ -110,6 +122,12 @@ This compute calculates a per-atom array with {nlvalues} columns,
giving the {Ql} values for each atom, which are real numbers on the
range 0 <= {Ql} <= 1.
If the keyword {wl} is set to yes, then the {Wl} values for each
atom will be added to the output array, which are real numbers.
If the keyword {wl/hat} is set to yes, then the {Wl_hat}
values for each atom will be added to the output array, which are real numbers.
If the keyword {components} is set, then the real and imaginary parts
of each component of (normalized) {Ybar_lm} will be added to the
output array in the following order: Re({Ybar_-m}) Im({Ybar_-m})
@ -132,7 +150,8 @@ hexorder/atom"_compute_hexorder_atom.html
[Default:]
The option defaults are {cutoff} = pair style cutoff, {nnn} = 12,
{degrees} = 5 4 6 8 10 12 i.e. {Q}4, {Q}6, {Q}8, {Q}10, and {Q}12.
{degrees} = 5 4 6 8 10 12 i.e. {Q}4, {Q}6, {Q}8, {Q}10, and {Q}12,
{wl} = no, {wl/hat} = no, and {components} off
:line