Found parenthesis error in compute_angles(). Now perfect fit with numdiff.

2022-02-21 10:59:37 +01:00
parent 1dae118419
commit a9c7d47072
1 changed files with 1 additions and 1 deletions
--- a/src/EXTRA-COMPUTE/compute_born_matrix.cpp
+++ b/src/EXTRA-COMPUTE/compute_born_matrix.cpp
@ -952,7 +952,7 @@ void ComputeBornMatrix::compute_angles()
        for (i = 0; i<6; i++) {
          a = sigma_albe[i][0];
          b = sigma_albe[i][1];
-          dcos[i] = cost*(del1[a]*del2[b]+del1[b]*del2[a]*r1r2inv -
+          dcos[i] = cost*((del1[a]*del2[b]+del1[b]*del2[a])*r1r2inv -
                          del1[a]*del1[b]*rsq1inv - del2[a]*del2[b]*rsq2inv);
        }
        for (i = 0; i<21; i++) {