def _set_hubbard_u_related_settings(self) -> None:
ldau = LDAU(self._symbol_list)
if self._ldau is True or (self._ldau is None and ldau.is_ldau_needed):
self._incar_settings["LDAU"] = True
self._incar_settings["LDAUTYPE"] = 2
self._incar_settings["LMAXMIX"] = ldau.lmaxmix
self._incar_settings["LDAUPRINT"] = 1
self._incar_settings["LDAUU"] = ldau.ldauu
self._incar_settings["LDAUL"] = ldau.ldaul
def test_ldau_rare_earth():
actual = LDAU(symbol_list=["Mn", "Ho"], )
assert actual.ldauu == [3, 5]
assert actual.ldaul == [2, 3]
assert actual.lmaxmix == 6
def test_ldau_3d_override():
actual = LDAU(symbol_list=["Mn", "Cu"])
assert actual.ldauu == [3, 5]
assert actual.ldaul == [2, 2]
assert actual.lmaxmix == 4
def test_ldau_3d_transition_metal():
actual = LDAU(symbol_list=["Mn", "Cu"], )
assert actual.ldauu == [3, 5]
assert actual.ldaul == [2, 2]
assert actual.lmaxmix == 4