RI-RPA| Allow for XC correction in ADMM RI-RPA #2216
Merged
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This PR is a general upgrade of RPA when ADMM is used. There are 3 main aspects:
Previously, any usage of ADMM when doing RPA calculations (switched on with
RI_RPA%ADMM
) ignored the GGA exchange correction. This simply meant doing HFX in a smaller basis, which is a rather strong approximation. This is now fixed, also for GW.Because ADMM operations in RPA rely on the
qs_env%admm_env
, it was not possible to do ADMM RPA@PBE, which is arguably the most efficient way of doing RPA. This is now possible (with XC correction) thanks to a small refactoring of general ADMM. This also means that RPA specificxc_section_aux
andxc_section_primary
sections are created and stored.The
RI_RPA%HF
input section governing EXX calculations is, in most cases, identical to theDFT%XC%HF
section with the exception of the FRACTION keyword. Therefore, efficiency and memory usage can be improved by reusing the HFX data from theqs_env
and rescaling. This is now automatically done if the two HF section only differ by the FRACTION keyword (this is also true without ADMM).New regtests for ADMM RPA@PBE were added and results for ADMM RPA@PBE0 were updated.