Commit c11e8761 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

implement second bugfix suggestion from @CF17 on issue #59

parent ca87e571

src/MANYBODY/pair_airebo.cpp

+2 −2
Original line number Diff line number Diff line
@@ -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));

src/USER-OMP/pair_airebo_omp.cpp

+2 −2
Original line number Diff line number Diff line
@@ -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));

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