Skip to content

Dumping the screened/partially screened Coulomb potential to file #6

@jackbaker1001

Description

@jackbaker1001

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.

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions