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This commit is contained in:
Aidan Thompson
2019-08-26 14:28:09 -06:00
parent 07fceec1ee
commit 3ec9317d03
2 changed files with 7 additions and 4 deletions
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10
doc/src/compute_orientorder_atom.txt
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@ -78,11 +78,13 @@ al."_#Mickel, and these can be reproduced with this compute
The optional keyword {wl} will output the third-order invariants {Wl} The optional keyword {wl} will output the third-order invariants {Wl}
(see Eq. 1.4 in "Steinhardt"_#Steinhardt) for the same degrees as (see Eq. 1.4 in "Steinhardt"_#Steinhardt) for the same degrees as
for the {Ql} parameters. for the {Ql} parameters. For the FCC crystal with {nnn} =12,
{W}4 = -sqrt(14/143).(49/4096)/Pi^1.5 = -0.0006722136...
The optional keyword {wl/hat} will output the third-order invariants The optional keyword {wl/hat} will output the normalized third-order
normalized by {Ql^3} (see Eq. 2.2 in "Steinhardt"_#Steinhardt) invariants {Wlhat} (see Eq. 2.2 in "Steinhardt"_#Steinhardt)
for the same degrees as for the {Ql} parameters. The numerical for the same degrees as for the {Ql} parameters. For the FCC crystal
with {nnn} =12, {W}4hat = -7/3*sqrt(2/429) = -0.159317...The numerical
values of {Wlhat} for a range of commonly encountered high-symmetry values of {Wlhat} for a range of commonly encountered high-symmetry
structures are given in Table I of "Steinhardt"_#Steinhardt, and these structures are given in Table I of "Steinhardt"_#Steinhardt, and these
can be reproduced with this keyword. can be reproduced with this keyword.

1
src/compute_orientorder_atom.cpp
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@ -516,6 +516,7 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
// 8. [done] run valgrind // 8. [done] run valgrind
// 9. [done] Add Wlhat // 9. [done] Add Wlhat
// 10. Update memory_usage() // 10. Update memory_usage()
// 11. Add exact FCC values for W_4, W_4_hat
// calculate W_l // calculate W_l