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Fix 1/2 factor in energy

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rohskopf
2023-05-25 16:02:45 -06:00
parent 3012426bd5
commit 4174116014
1 changed files with 2 additions and 2 deletions
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examples/mliap/jax/mliap_unified_jax.py
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@ -15,8 +15,8 @@ def lj_potential(epsilon, sigma, rij):
lj1 = 4.0 * epsilon * sigma**12 lj1 = 4.0 * epsilon * sigma**12
lj2 = 4.0 * epsilon * sigma**6 lj2 = 4.0 * epsilon * sigma**6
eij = 0.5 * r6inv * (lj1 * r6inv - lj2) eij = r6inv * (lj1 * r6inv - lj2)
return jnp.sum(eij), eij return 0.5 * jnp.sum(eij), eij
# Construct a function computing _tot_e and its derivative # Construct a function computing _tot_e and its derivative
(_, eij), fij = jax.value_and_grad(_tot_e, has_aux=True)(rij) (_, eij), fij = jax.value_and_grad(_tot_e, has_aux=True)(rij)
return eij, fij return eij, fij