def from_abinit_ixc(cls, ixc):
"""Build the object from Abinit ixc (integer)"""
if ixc >= 0:
return cls(**cls.abinitixc_to_libxc[ixc])
else:
# libxc notation employed in Abinit: a six-digit number in the form XXXCCC or CCCXXX
#ixc = str(ixc)
#assert len(ixc[1:]) == 6
#first, last = ixc[1:4], ixc[4:]
ixc = abs(ixc)
first = ixc // 1000
last = ixc - first * 1000
x, c = LibxcFunc(int(first)), LibxcFunc(int(last))
if not x.is_x_kind: x, c = c, x # Swap
assert x.is_x_kind and c.is_c_kind
return cls(x=x, c=c)
def from_abinit_ixc(cls, ixc):
"""Build the object from Abinit ixc (integer)"""
ixc = int(ixc)
if ixc == 0:
return None
if ixc > 0:
return cls(**cls.abinitixc_to_libxc[ixc])
# libxc notation employed in Abinit: a six-digit number in the form XXXCCC or CCCXXX
ixc = abs(ixc)
first = ixc // 1000
last = ixc - first * 1000
x, c = LibxcFunc(int(first)), LibxcFunc(int(last))
if not x.is_x_kind:
x, c = c, x # Swap
assert x.is_x_kind and c.is_c_kind
return cls(x=x, c=c)
def test_libxcfunc_api(self):
"""Testing libxcfunc_api."""
# LDA correlation: Hedin & Lundqvist
xc = LibxcFunc.LDA_C_HL
print(xc)
assert not xc.is_x_kind and xc.is_c_kind and not xc.is_xc_kind
assert xc.is_lda_family and not xc.is_gga_family
print(xc.info_dict)
assert xc.family in LibxcFunc.all_families()
assert xc.kind in LibxcFunc.all_kinds()
# Test if object can be serialized with Pickle.
self.serialize_with_pickle(xc, test_eq=True)
# Test if object supports MSONable
self.assertMSONable(xc, test_if_subclass=False)
def test_libxcfunc_api(self):
"""Testing libxcfunc_api."""
# LDA correlation: Hedin & Lundqvist
xc = LibxcFunc.LDA_C_HL
print(xc)
assert not xc.is_x_kind and xc.is_c_kind and not xc.is_xc_kind
assert xc.is_lda_family and not xc.is_gga_family
print(xc.info_dict)
assert xc.family in LibxcFunc.all_families()
assert xc.kind in LibxcFunc.all_kinds()
# Test if object can be serialized with Pickle.
self.serialize_with_pickle(xc, test_eq=True)
# Test if object supports MSONable
self.assertMSONable(xc, test_if_subclass=False)