[Q-e-developers] SOGGA exchange

[Wellendorff, Jess]

Dear developers.

It appears to me that the implementation of the SOGGA xc functional is incomplete in Modules/funct.f90. The SOGGA exchange has igcx=17, but this case is not implemented in the gcxc and gcx_spin subroutines. Using SOGGA in the current implementation is therefore equivalent to "input_dft='sla+pw+pbc' ", i.e. LDA exchange + PBE correlation.

Sincerely,
Jess Wellendorff

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Dr. Jess Wellendorff
Postdoctoral Researcher
SUNCAT Center for Interface Science & Catalysis
SLAC National Accelerator Laboratory, U.S.A.
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