def __init__(self,
calc,
charge_density='Gaussian',
solver=None,
accuracy_goal=12):
self.calc = proxy(calc)
self.norb = calc.el.get_nr_orbitals()
self.SCC = calc.get('SCC')
self.N = len(calc.el)
self.dq = np.zeros((self.N))
self.G = np.zeros((self.N, self.N))
self.dG = np.zeros((self.N, self.N, 3))
self.accuracy_goal = accuracy_goal
if not charge_density in _gamma_correction_dict.keys():
raise RuntimeError("Unknown charge density type: %s." %
charge_density)
self.gamma_correction = _gamma_correction_dict[charge_density]
if solver is None:
cut = self.calc.get('gamma_cut')
if self.SCC and cut == None and np.any(
self.calc.el.atoms.get_pbc()):
raise AssertionError(
'gamma_cut must be provided for periodic calculations and with DirectCoulomb'
)
self.solver = DirectCoulomb(cut)
else:
self.solver = solver
