I’m using the python API for psi4 and interested in both the energy and forces at the same time. I’m using
psi4.driver.gradient to obtain the gradient, but this does not return the energy as well. Currently I am just calling
energy directly after my gradient call, which causes psi4 to calculate the electronic structure a second time to get the energy (pretty inefficient.) Is there a call in the python API that allows me to get the energy and forces at the same time?