Add LibXC equivalents to ADMM exchange potentials#1972
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fstein93 merged 1 commit intocp2k:masterfrom Mar 3, 2022
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I always disliked the way I think, it would be much cleaner if the input was first parsed into a Maybe this is a good opportunity for a refactoring? |
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Unfortunately, xc_section is an argument in approx. 20 routines. This would be a hell of a refactoring.
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Subject: Re: [cp2k/cp2k] Add LibXC equivalents to ADMM exchange potentials (PR #1972)
I always disliked the way create_admm_xc_section meddled with the input section.
I think, it would be much cleaner if the input was first parsed into a TYPE. Then one could do the ADMM modifications on that type variable in a generic fashion before passing it on for evaluation.
Maybe this is a good opportunity for a refactoring?
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This commit allows to use analytical higher derivatives with ADMM for most operators (apart from truncated Coulomb).
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Apr 23, 2022
This commit allows to use analytical higher derivatives with ADMM for most operators (apart from truncated Coulomb-based operators).
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This commit adds the LibXC equivalents to the already available exchange correction functionals for ADMM. Because LibXC does not have a truncated-Coulomb-based functional (see here), the corresponding options still use the CP2K versions.
The main use of the new functionality is the availability of analytical 2nd derivatives (Double Hybrids, Harris functional, TDDF(P)T) with ADMM for most operators (apart from truncated Coulomb and mixed truncated Coulomb/longrange Coulomb).
Fixes #1960