From 1a0ce1ec2c0a26d9d0d71d40414698bac0cb545b Mon Sep 17 00:00:00 2001 From: Mariana Rossi Date: Tue, 30 Jan 2024 14:28:10 +0100 Subject: [PATCH] Just tweaking a comment that is source of GREAT confusion. --- ipi/engine/motion/phonons.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/ipi/engine/motion/phonons.py b/ipi/engine/motion/phonons.py index 5c60702ec..6de0b2ccb 100644 --- a/ipi/engine/motion/phonons.py +++ b/ipi/engine/motion/phonons.py @@ -169,7 +169,9 @@ def printall(self, prefix, dmatx, deltaw=0.0, fixdof=np.array([])): # prints eigenvectors outfile = self.output_maker.get_output(self.prefix + ".eigvec", "w") - outfile.write("# Eigenvector matrix (normalized)" + "\n") + outfile.write( + "# Eigenvector matrix from the dynamical matrix (normalized)" + "\n" + ) for i in range(activedof): outfile.write(" ".join(map(str, eigsys[1][i])) + "\n") outfile.close_stream() @@ -182,7 +184,7 @@ def printall(self, prefix, dmatx, deltaw=0.0, fixdof=np.array([])): eigmode[:, i] /= np.sqrt(np.dot(eigmode[:, i], eigmode[:, i])) outfile = self.output_maker.get_output(self.prefix + ".mode", "w") - outfile.write("# Phonon modes (mass-scaled)" + "\n") + outfile.write("# Phonon modes (cartesian space and normalized)" + "\n") for i in range(activedof): outfile.write(" ".join(map(str, eigmode[i])) + "\n") outfile.close_stream()