Bugfix: MPI communication - functionality for pack-unpack arrays needed for linearizing data added

BoothGroup / Vayesta

A Python package for wave function-based quantum embedding

Apache License 2.0

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Bugfix: MPI communication - functionality for pack-unpack arrays needed for linearizing data added #129

Closed abhishekkhedkar09 closed 1 year ago

abhishekkhedkar09 commented 1 year ago

The unpack, pack functions needed for MPI communications were not overridden for the unrestricted case. This lead to the errors seen in emb.make_rdm1() calls with MPI.