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AIREBO: Add doc about OpenKIM issue

This commit is contained in:
Markus Hoehnerbach 2017-07-14 17:57:25 +02:00
parent 9988030409
commit e5405cdb04
1 changed files with 8 additions and 0 deletions
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8
src/MANYBODY/pair_airebo.cpp
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@ -2105,6 +2105,14 @@ accordingly zero.
This function should be kept in sync with bondorder(), i.e. changes
there probably also need to be performed here.
The OpenKIM Fortran implementation chooses option (1) instead, which
means that the internal values computed by the two codes are not
directly comparable.
Note that of 7/2017 the OpenKIM code contains an issue where the it
assumes dt2dij[] to be zero (since it is a r_ij derivative). This is
incorrect since dt2dij is not a derivative of the scalar distance r_ij,
but of the vector r_ij.
*/
double PairAIREBO::bondorderLJ(int i, int j, double rij_mod[3], double rijmag_mod,