Quasi-non-local exchange correlation approxmation

Rationale

Using QNA

Code example:

from gpaw import GPAW, PW
from ase.lattice.compounds import L1_2

QNA = {'alpha': 2.0,
       'name': 'QNA',
       'orbital_dependent': False,
       'parameters': {'Au': (0.125, 0.1), 'Cu': (0.0795, 0.005)},
       'setup_name': 'PBE',
       'type': 'qna-gga'}

atoms = L1_2(['Au','Cu'],latticeconstant=3.74)
calc = GPAW(mode=PW(300),
            xc = QNA,
            kpts=kpts,
            txt='AuCu3_QNA.txt')
atoms.get_potential_energy()
class gpaw.xc.qna.QNA(atoms, parameters, qna_setup_name='PBE', alpha=2.0, override_atoms=None)[source]
get_description()[source]

Get long description of functional as a string, or None.

todict()[source]

Get dictionary representation of XC functional.

This representation works for libxc kernels; other classes should likely override this function and should probably not rely on this implementation.