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

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Implementing new functionals

Missing documentation

More details on how to implement new functionals.