Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Add LibXC alias xc names in param.f90
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
- Loading branch information