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[Numerics] semi-local functionals from jax-xc only works with float64 #10

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Szkered opened this issue Jul 25, 2023 · 0 comments
Open

[Numerics] semi-local functionals from jax-xc only works with float64 #10

Szkered opened this issue Jul 25, 2023 · 0 comments

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@Szkered
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Szkered commented Jul 25, 2023

When using semi-local functionals (e.g. gga_x_pbe) under float32, on some grid point we will have NaN gradients w.r.t. to mo_coeff. If float64 is used we won't get this problem. Some numerical tuning is required.
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@Szkered