I have spent most of the time today finishing up the implementation of step 3 for the DDEC6 charges. Most of the time was devoted to finding bugs and making sure the types and dimensions are correct in each step of the calculation.

To confirm the results that I am generating from the implementation, I have added a few lines in the fortran source code for chargemol so that it prints out intermediate values (such as τ and &rhocond). These are not printed out normally in chargemol but are necessary for checking the progress.

I have a draft of the step 3 implementation as a draft PR, but this needs some more work to ensure that everything is heading to the right direction and that the code is optimized.