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implement second bugfix suggestion from @CF17 on issue #59

This commit is contained in:
Axel Kohlmeyer 2017-05-16 14:18:56 -04:00
parent ca87e57129
commit c11e87618b
2 changed files with 4 additions and 4 deletions
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4
src/MANYBODY/pair_airebo.cpp
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@ -1850,7 +1850,7 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
(1.0-tspjik)*(1.0-tspijl);
aaa1 = -prefactor*(1.0-square(om1234)) *
(1.0-tspjik)*(1.0-tspijl);
aaa2 = aaa1*w21*w34;
aaa2 = -prefactor*(1.0-square(om1234)) * w21*w34;
at2 = aa*cwnum;
fcijpc = (-dt1dij*at2)+(aaa2*dtsjik*dctij*(1.0-tspijl)) +
@ -2778,7 +2778,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
(1.0-tspjik)*(1.0-tspijl);
aaa1 = -prefactor*(1.0-square(om1234)) *
(1.0-tspjik)*(1.0-tspijl);
aaa2 = aaa1*w21*w34;
aaa2 = -prefactor*(1.0-square(om1234)) * w21*w34;
at2 = aa*cwnum;
fcikpc = (-dt1dik*at2)+(aaa2*dtsjik*dctik*(1.0-tspijl));

4
src/USER-OMP/pair_airebo_omp.cpp
View File

@ -1622,7 +1622,7 @@ double PairAIREBOOMP::bondorder_thr(int i, int j, double rij[3], double rijmag,
(1.0-tspjik)*(1.0-tspijl);
aaa1 = -prefactor*(1.0-square(om1234)) *
(1.0-tspjik)*(1.0-tspijl);
aaa2 = aaa1*w21*w34;
aaa2 = -prefactor*(1.0-square(om1234)) * w21*w34;
at2 = aa*cwnum;
fcijpc = (-dt1dij*at2)+(aaa2*dtsjik*dctij*(1.0-tspijl)) +
@ -2550,7 +2550,7 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double rij[3], double rijmag
(1.0-tspjik)*(1.0-tspijl);
aaa1 = -prefactor*(1.0-square(om1234)) *
(1.0-tspjik)*(1.0-tspijl);
aaa2 = aaa1*w21*w34;
aaa2 = -prefactor*(1.0-square(om1234)) * w21*w34;
at2 = aa*cwnum;
fcikpc = (-dt1dik*at2)+(aaa2*dtsjik*dctik*(1.0-tspijl));