I had been trying to use solve_poisson_bvp to compute electronic repulsion between fragments, but apparently, the ode solver didn't converge and printed me the following error:
if I remove the origin it works but becomes extremely slow. I'm testing it using a water dimer and I attached the code with their respective files
I had been trying to use
solve_poisson_bvpto compute electronic repulsion between fragments, but apparently, the ode solver didn't converge and printed me the following error:if I remove the origin it works but becomes extremely slow. I'm testing it using a water dimer and I attached the code with their respective files
ode_issue.zip