From bc090b6e237ea89566929415bb7fb8c40ef1778b Mon Sep 17 00:00:00 2001 From: "Josef M. Gallmetzer" Date: Thu, 19 Oct 2023 11:28:00 +0200 Subject: [PATCH] Return in calculate and print out deleted --- src/calculate.jl | 8 +------- 1 file changed, 1 insertion(+), 7 deletions(-) diff --git a/src/calculate.jl b/src/calculate.jl index fda6e07..2d0c143 100644 --- a/src/calculate.jl +++ b/src/calculate.jl @@ -23,11 +23,5 @@ function calculate(rst_file::String, hessian_file::String, moldescriptor_file::S intensities = infrared_intensity(eigenvectors_internal_normalized, atom_charges, reduced_masses) force_constants = force_constant(omega, reduced_masses) - print(force_constants) - - # Write the modes as xyz-files - write_modes(eigenvectors_internal_normalized, atom_coords, atom_names) - # Write the wavenumbers and intensities to a file - write_wavenumber_intensity(wavenumbers, intensities) - + return wavenumbers, intensities, force_constants, reduced_masses end