How can I get the matlab file getwq4solid.m for toolbox kssolv??

I can run the file sibulk_setup,but cant use scf(mol) command as it is giving me error message Undefined function 'getwq4solid' for input arguments of type 'Molecule'. So I want to get the getwq4solid.m file.

Answer 1

[Walter Roberson]

http://crd-legacy.lbl.gov/~chao/KSSOLV/ seems to be the toolbox source.

I do not know where to find that file, but I notice that if you use the marc branch that it is not referenced.

[Dhiman Bhowmick]

Thanks But the difficulty of using the mark branch is that in the Wavefun file the ncols and nrows fields are not defined. So one have to repair the wavefun.m file.

[Walter Roberson]

You might need to copy the wavefun.m from the other branch.

The marc branch appears not to have been changed since 2008 or so. The lin branch appears to have been updated in 2012, but the getwq4solid.m is missing. You could ask the people who provided the code, but I do not know if they will reply.