From a9c7d470723c4fc2c5656c8b07863388e5066e71 Mon Sep 17 00:00:00 2001 From: Germain Clavier Date: Mon, 21 Feb 2022 10:59:37 +0100 Subject: [PATCH] Found parenthesis error in compute_angles(). Now perfect fit with numdiff. --- src/EXTRA-COMPUTE/compute_born_matrix.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/EXTRA-COMPUTE/compute_born_matrix.cpp b/src/EXTRA-COMPUTE/compute_born_matrix.cpp index d9d8808ad7..7e766083d3 100644 --- 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++) {