In QDET, we calculate the partially screened coulomb potential which is used to compute the $v_{eff}$ matrix elements of the effective hamiltonian.
I would like to be able to write this potential $W(\mathbf{r})$ or the reciptocal space function $W(\mathbf{G})$, to file, on the FFT grid (i.e same grid the KS orbitals are written on).
I couldn't see how to do this in the docs. Is this possible @mgovoni-devel , @jinyuchem , @vyu16 ?
If not, what is the easiest way I can modify the code to do this?
Thanks,
Jack.
In QDET, we calculate the partially screened coulomb potential which is used to compute the$v_{eff}$ matrix elements of the effective hamiltonian.
I would like to be able to write this potential$W(\mathbf{r})$ or the reciptocal space function $W(\mathbf{G})$ , to file, on the FFT grid (i.e same grid the KS orbitals are written on).
I couldn't see how to do this in the docs. Is this possible @mgovoni-devel , @jinyuchem , @vyu16 ?
If not, what is the easiest way I can modify the code to do this?
Thanks,
Jack.