diff --git a/doc/src/compute_orientorder_atom.txt b/doc/src/compute_orientorder_atom.txt index c08a06d7c9..da14c866bd 100644 --- a/doc/src/compute_orientorder_atom.txt +++ b/doc/src/compute_orientorder_atom.txt @@ -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} (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 -normalized by {Ql^3} (see Eq. 2.2 in "Steinhardt"_#Steinhardt) -for the same degrees as for the {Ql} parameters. The numerical +The optional keyword {wl/hat} will output the normalized third-order +invariants {Wlhat} (see Eq. 2.2 in "Steinhardt"_#Steinhardt) +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 structures are given in Table I of "Steinhardt"_#Steinhardt, and these can be reproduced with this keyword. diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp index b85f30d339..0a78356127 100644 --- a/src/compute_orientorder_atom.cpp +++ b/src/compute_orientorder_atom.cpp @@ -516,6 +516,7 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, // 8. [done] run valgrind // 9. [done] Add Wlhat // 10. Update memory_usage() + // 11. Add exact FCC values for W_4, W_4_hat // calculate W_l