Commit 3ec9317d authored by Aidan Thompson's avatar Aidan Thompson
Browse files

Modified documentation

parent 07fceec1

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} 

(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.

src/compute_orientorder_atom.cpp

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@@ -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

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