CamCASP/ToDo

CamCASP => To-Do list

CamCASP -- To Do

1. Set up patch system for handling updates.
2. Make tests automatic using James' test code.
3. Take examples of energy scans etc. I have on my iLiad and put them here on the Wiki (and, eventually, in the User's Guide.
4. Calculate perturbation matrix - currently in polarizability.f90 - in integrals.f90. At present it still uses Cartesian GTOs.
5. Reduce the time the code spends in disk I/O.
6. Reduce memory usage in the code (esp. DF objects).
7. User's Guide: It's not up-to-date, nor does it contain helpful information about more complex calculations!
8. The basis set parameters in parameter.f90 and gamint.F are not linked, but they should be.
9. Get Energy-Scan to read the grid directly from the energy.dat or overlap.dat files. It can read these files, but doesn't use the grid information for another scan.
10. Make Overlap-Module flexible enough to skip dimer configurations for which the energy fields are zero or '----'.
11. Van der Waals radii. Here's a comment from Anthony:

There is another issue that needs thinking about. The van der Waals radii are hard-wired into camcasp,
but they're not always appropriate -- particularly for hydrogen-bonded H, where a value of zero is more
appropriate. At present a random grid doesn't sample the hydrogen-bonded region properly. Orient deals
with this by associating the radius with an atom type, and assigning a type to each atom. Camcasp could
do something similar, taking the type from the atomic number by default but allowing a different type to
be specified. Or maybe you can think of another way of handling it.