You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
It seem that the get_p function in libxc.cc is not correctly handling the mix coefficients for multiple aux functionals.
It is mainly this line that make the returned mix_coef all the same.
For example, for pbe0 (id 406), the correct mixing (returned from LibXCFunctional class aux_funcs method) is:
[('gga_x_pbe', 0.75), ('gga_c_pbe', 1.0)]
However, the mix_coef returned from get_p is array([0.75, 0.75]).
The text was updated successfully, but these errors were encountered:
Hi @y1xiaoc ! Thank you for your interest in using jax-xc. I'm currently busy with other projects so might not have bandwidth to fix this (Plus I don't have the original dev env so setting this up needs some time). Would you mind putting up a PR for this if you already have idea about how to fix this?
@DyeKuu thanks for the reply! Since setting up the dev env seems to be a non-trivial task, making a PR would also be out of bandwidth on my side. That said, I managed to bypass the problem by directly calling LibXCFunctional.aux_funcs. So I'm ok to leave it there for now ;)
It seem that the
get_p
function in libxc.cc is not correctly handling the mix coefficients for multiple aux functionals.It is mainly this line that make the returned
mix_coef
all the same.For example, for pbe0 (id 406), the correct mixing (returned from
LibXCFunctional
classaux_funcs
method) is:However, the
mix_coef
returned fromget_p
isarray([0.75, 0.75])
.The text was updated successfully, but these errors were encountered: