cuEST Release Notes

v0.1.1

• Fixes a possible corruption bug in symmetrizing Vxc and VV10 potential matrices, in cases with large numbers of atomic orbitals. The bug can be observed for medium-sized problems using the compute-sanitizer tool, but is not known to be observable for matrices involving fewer than 10,000 atomic orbitals without compute-sanitizer. Matrices computed by the following API calls are potentially impacted:

  • cuestXCPotentialRKSCompute()

  • cuestXCPotentialUKSCompute()

  • cuestXCPotentialCompute()

  • cuestNonlocalXCPotentialRKSCompute()

  • cuestNonlocalXCPotentialUKSCompute()

  This change does not modify the signature of any APIs and does not impact performance.

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