theochem / theochem/grid

ODE didn't converge in bvp poisson solver

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#215 4 comments 0 reactions 3 assignees View on GitHub

@Phantom8420 is already working on this.

Since Sep 5, 2026.

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Description

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:
Captura de pantalla de 2024-01-05 10-44-45

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

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