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Releases: qcscine/integralevaluator

Release 1.0.0

25 Jan 18:39
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Following features are contained in the initial release of the IntegralEvaluator:

  • Born--Oppenheimer (BO) and pre-BO one- and two-body integrals.
  • Storing of one-body integrals in memory.
  • Storing of two-body integrals in memory.
  • Direct Fock matrix evaluation routines for BO and pre-BO.
  • Cauchy--Schwartz screening for the BO contribution to the Fock matrix.
  • First derivatives of one- and two-body integrals.