I would like to implement external potentials in the code, which cannot be expressed as point charges and thus have to integrated on a grid. I already had a good look at the code, but I am really unsure where the best place/object to integrate would be. As of now, I am thinking of using the Vxc grid for the purpose, the external potential would be read in from a file as well.
So the workflow would be
print vxc grid coordinates to
Run psi4 again
read in potential
run DFT or whatever
As I am not extremely familiar with Psi4, a word of wisdom or advice would be very beneficial.
I am not familiar with the real-space integration grids part of the code, but I think you should be able to do all that in a single Psi4 run… Do you need to compute the external potential on the grid points with an external software ?