adding a force term eEZ*
Posted: Tue Nov 25, 2014 2:50 pm
Dear Users and developers,
I want to do a full optimization adding (by hand) the following term eEZ*, into the force subroutine. Here e is the electron charge, E is an external electric field (only in one direction) and Z* is the effective charge (already calculated). I checked the code but I did not find the right place to add it.
Could you please point out where is the right place/subroutine to add this term.
Thank you very much.
I want to do a full optimization adding (by hand) the following term eEZ*, into the force subroutine. Here e is the electron charge, E is an external electric field (only in one direction) and Z* is the effective charge (already calculated). I checked the code but I did not find the right place to add it.
Could you please point out where is the right place/subroutine to add this term.
Thank you very much.