GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
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Bug fix: gamma point PBC code now works in SCF mode #92
There were some array dimensions related to k-points which weren't "squeezed out" which stopped the SCF version of the code working properly. This has been fixed.
There were some array dimensions related to k-points which weren't "squeezed out" which stopped the SCF version of the code working properly. This has been fixed.