Add LibXC alias xc names in param.f90 #130
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Some functionals defined in get_method_id inside param.f90 have an alias in LibXC. In particular, these are: - b1b95 == b88b95 as in LibXC this is HYB_MGGA_XC_B88B95 - bhlyp == bhandhlyp as in LibXC this is HYB_GGA_XC_BHANDHLYP (assuming that bhlyp refers to the implementation with Becke 88 exchange instead of LDA exchage - see J. Chem. Phys. 159, 114116 (2023), DOI: 10.1063/5.0167763) - pbe0 == pbeh as in LibXC this is HYB_GGA_XC_PBEH These aliases have been added to be compatible with codes that use LibXC with automatic D3 parameter recognition
awvwgk
approved these changes
Dec 13, 2024
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #130 +/- ##
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Coverage 67.07% 67.07%
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Files 34 34
Lines 4687 4687
Branches 1647 1647
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Hits 3144 3144
Misses 632 632
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I noticed that some of the functionals defined in
get_method_idinsideparam.f90have an alternative name in LibXC.In particular, these are:
I therefore added the aliases "b88b95", "bhandhlyp", and "pbeh" for "b1b95", "bhlyp", and "pbe0", respectively, so that the D3 automatic parameter recognition based on functional name could be used with LibXC for these functionals.