gistfile1.txt

def build_dsd_pbep86_superfunctional(name, npoints, deriv, restricted):

    # Call this first
    sup = core.SuperFunctional.blank()
    sup.set_max_points(npoints)
    sup.set_deriv(deriv)

    # => User-Customization <= #

    # No spaces, keep it short and according to convention
    sup.set_name('DSD-PBEP86')
    # Tab in, trailing newlines
#    sup.set_description('    DSD-PBEP86 Dispersion-corrected SCS Double Hybrid XC Functional (opt. for -D2)\n')
    sup.set_description('    DSD-PBEP86 Dispersion-corrected SCS Double Hybrid XC Functional (opt. for -D3BJ)\n')
    # Tab in, trailing newlines
#    sup.set_citation('    S. Kozuch, Phys. Chem. Chem. Phys., 13, 20104, 2011\n')
    sup.set_citation('    S. Kozuch,http://onlinelibrary.wiley.com/doi/10.1002/jcc.23391/full  \n')

    # Add member functionals
    X = core.LibXCFunctional('XC_GGA_X_PBE', restricted)
    X.set_alpha(0.30)
    sup.add_x_functional(X)
    C = core.LibXCFunctional('XC_GGA_C_P86', restricted)
    C.set_alpha(0.43)
    sup.add_c_functional(C)

    # Set GKS up after adding functionals
    sup.set_x_omega(0.0)
    sup.set_c_omega(0.0)
    sup.set_x_alpha(0.70)
    sup.set_c_alpha(1.0)
    sup.set_c_ss_alpha(0.25)
    sup.set_c_os_alpha(0.53)

    # => End User-Customization <= #

    # Call this last
    sup.allocate()
    return (sup, False)