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Nk memory KG0W0 and HWB corrections#81

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mkakcl wants to merge 21 commits intomasterfrom
nk_mem_solids_and_HWB
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Nk memory KG0W0 and HWB corrections#81
mkakcl wants to merge 21 commits intomasterfrom
nk_mem_solids_and_HWB

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@mkakcl mkakcl commented Jan 7, 2026

Update to the single shot kGW method so that calculation memory scale linearly with respect to the number of k-points (was previous squared with number of k-points).

Introduce the proposed changes to introduce Head, Wings and Body (HWB) corrections from PR #58 into the current GW framework.

mkakcl and others added 21 commits December 17, 2025 19:32
Changes to the manner in which se_moments are build so that only the required information for the current dd-moment and for future moments is stored. This significantly reduces the memory overhead of mGW calculations.
Unrestricted is now using the new RPA integral, but not using the memory saving moment construction. Will investigate feasibility.

THC cannot use memory saving method, will need to keep its own kernel.
Will fix test regression values in next push based on CI
…A regression test for fsuGW to be in line with other self-consistent tests. See comment in PR for full details.
…erations to make it work as intended. Tests have been updated to reflect. See comment in PR.
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