def test_functional():
from pylada.dftcrystal import Functional, Shell
from pylada.dftcrystal.input import print_input
a = Functional()
assert repr(a) == repr(loads(dumps(a)))
a.basis['H'] = [ Shell( 's', 1.0,
a0=[18.731137, 0.0334946],
a1=[2.8253937, 0.23472695],
a2=[0.6401217, 0.81375733] ),
Shell('s', 0.0, a0=[0.1612778, 1.0]),
Shell('p', 0.0, a0=[1.1, 1.0]) ]
a.shrink = [8, 8, 9], None
a.tolinteg = 8, 8, 8, 8, 14
a.dft.b3lyp = True
a.dft.exchange = 'lda'
a.dft.xxlgrid = True
a.optgeom.maxcycle = 50
a.optgeom.fulloptg = True
assert repr(Functional()) != repr(loads(dumps(a)))
assert repr(a) == repr(loads(dumps(a)))
b = loads(dumps(a))
assert print_input(a.output_map(crystal=a)) == print_input(b.output_map(crystal=b))
