Fix bug in sktwocnt for the global hybrid B3LYP #75
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bhourahine
reviewed
Apr 19, 2024
bhourahine
approved these changes
Apr 19, 2024
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Bug fix for the fraction$\alpha$ of Fock-type exchange not being correctly propagated to the two-center integration routines, when using the global hybrid functional B3LYP. This unfortunately necessitates to recalculate the associated regression tests and to create a bug fix release as soon as possible.