Generic functional implementation
Generic implementations are available for the following functional identifier taken from Libxc. You can use them by constructing DftFunctional(<identifier>)
.
:lda_x
:lda_c_vwn
:lda_c_pw
:gga_x_pbe
:gga_x_pbe_r
:gga_x_xpbe
:gga_x_pbe_sol
:gga_x_apbe
:gga_x_pbe_mol
:gga_x_pbefe
:gga_c_pbe
:gga_c_xpbe
:gga_c_pbe_sol
:gga_c_apbe
:gga_c_pbe_mol
:gga_c_pbefe
Link to DOI or something or best generate this from the source directly.
Implementing new functionals
More details on how to implement new functionals.