Open ESEberhard opened 2 days ago
Thank you for preparing this and these all make sense at a high-level to me.
The current SCF implementation seems limited to hatree fock calculations
The current SCF implementation was an initial prototype so is quite limited in functionality. At the time I thought it would be nice to compare SCF to direct minimisation but to do this correctly I think it would need DIIS as well as extending direct minimisation that aren't currently available in the minimise
interface. Let us know if that sounds interesting and we could coordinate.
Fix Ups
Runtime / Memory Related Issues
Extending the SCF submodule
minao
see pyscfProgramming Interface
the explicit dependence of $E{XC}$ on the denstity matrix $P$ is required to obtain the exchange correlation potential $V{XC} = \frac{\partial E_{XC}}{\partial P}$