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v1.8.1

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@sunqm sunqm released this 10 Aug 02:19
  • Fixes
    • Support ghost atom for PCM
    • GPU OOM because of incorrect DF workspace size estimation
    • Remove a redundant DF get_k for RSH functionals
    • contract_2e bug for FCI solver
    • np.log underflow in extract_pgto_params
    • multigrid OOM due to the overhead in cp.einsum