Add periodic boundary conditions with full 1BZ sampling #93
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…ax. It has now been added to requirements
… We also have a kpoint info class, able to take information about the IBZ if required. New PySCF parsers in pyscf.py for making solid objects from PySCF output
…as I forgot that BZ samping makes many quantities complex valued. Jax is yet to complain though.
…y crystal momentum conserving k-point quartet in the 1BZ. Tihs is now dealt with in _package_outputs (which I hope to refactor at some point). We now have this for the full and irreducible BZ. We should now be able to calculate the coulomb energy
…later. All k-pairs now computer for coulomb energy
…rely as the version of B3LYP we implement is actually different to the LibXC version
…ever need to autodiff the xc part because we already have the one electron and coulomb potentials from when we computed the energy. (2) Most method in train.py now support solids.
…ized. Broadcasting is appropriate even for input matrices without an N_k dimension should should work for molecules and solids
PabloAMC
approved these changes
Dec 8, 2023
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Implementation of Grad DFT with periodic boundary conditions and full sampling of the 1BZ.