def __init__(self, xc):
"""
Read data from CSV files and initialize the object.
xc specifies the XC functionals used.
"""
self.xc = XcFunc.asxc(xc)
if self.xc != "PBE":
raise ValueError("Gbrv database supports only PBE pseudos")
# Directory containing the GBRV tables in CSV format.
datadir = os.path.abspath(os.path.dirname(__file__))
datadir = os.path.join(datadir, "data")
# Build dictionary of tables.
self.tables = tables = {}
for stype in self.all_struct_types:
filepath = os.path.join(datadir, stype + ".csv")
tables[stype] = read_table_from_file(filepath)
def __init__(self, xc):
"""
Read data from CSV files and initialize the object.
xc specifies the XC functionals used.
"""
self.xc = XcFunc.asxc(xc)
if self.xc != "PBE":
raise ValueError("Gbrv database supports only PBE pseudos")
# Directory containing the GBRV tables in CSV format.
datadir = os.path.abspath(os.path.dirname(__file__))
datadir = os.path.join(datadir, "data")
# Build dictionary of tables.
self.tables = tables = {}
for stype in self.all_struct_types:
filepath = os.path.join(datadir, stype + ".csv")
tables[stype] = read_table_from_file(filepath)
def __init__(self, xc):
""""xc specifies the XC functionals used."""
self.xc = XcFunc.asxc(xc)
dirpath = os.path.abspath(os.path.dirname(__file__))
self.dirpath = os.path.join(dirpath, "data")
self._data = {}
for bname in self._FILES4XC[self.xc]:
file_path = os.path.join(self.dirpath, bname)
if os.path.isfile(file_path) and file_path.endswith(".txt"):
code, ext = os.path.splitext(bname)
code = code.split("-")[0]
self._data[code] = read_data_from_filepath(file_path, self.xc)
self._cif_paths = {}
#loc = "CIFs" + "-" + str(self.xc)
loc = self._CIFDIR4XC[self.xc]
cif_dirpath = os.path.join(self.dirpath, loc)
for bname in os.listdir(cif_dirpath):
if bname.endswith(".cif"):
symbol, ext = os.path.splitext(bname)
self._cif_paths[symbol] = os.path.join(cif_dirpath, bname)
def __init__(self, xc):
""""xc specifies the XC functionals used."""
self.xc = XcFunc.asxc(xc)
dirpath = os.path.abspath(os.path.dirname(__file__))
self.dirpath = os.path.join(dirpath, "data")
self._data = {}
for bname in self._FILES4XC[self.xc]:
file_path = os.path.join(self.dirpath, bname)
if os.path.isfile(file_path) and file_path.endswith(".txt"):
code, ext = os.path.splitext(bname)
code = code.split("-")[0]
self._data[code] = read_data_from_filepath(file_path, self.xc)
self._cif_paths = {}
#loc = "CIFs" + "-" + str(self.xc)
loc = self._CIFDIR4XC[self.xc]
cif_dirpath = os.path.join(self.dirpath, loc)
for bname in os.listdir(cif_dirpath):
if bname.endswith(".cif"):
symbol, ext = os.path.splitext(bname)
self._cif_paths[symbol] = os.path.join(cif_dirpath, bname)
def test_xcfunc_api(self):
"""Testing XcFunc API."""
# Aliases should be unique
assert len(XcFunc.aliases()) == len(set(XcFunc.aliases()))
# LDA-Teter
ixc_1 = XcFunc.from_abinit_ixc(1)
print(ixc_1)
assert ixc_1.type == "LDA"
assert ixc_1.name == "LDA_XC_TETER93"
assert ixc_1 == ixc_1
assert ixc_1 == "LDA_XC_TETER93"
assert ixc_1 != "PBE"
assert ixc_1.name not in XcFunc.aliases()
assert ixc_1 == XcFunc.from_name(ixc_1.name)
# LDA-PW (in aliases)
ixc_7 = XcFunc.from_abinit_ixc(7)
assert ixc_7.type == "LDA"
assert ixc_7.name == "PW"
assert ixc_7.name in XcFunc.aliases()
assert ixc_7.name == XcFunc.from_name(ixc_7.name)
assert ixc_7 != ixc_1
# GGA-PBE from ixc == 11 (in aliases)
ixc_11 = XcFunc.from_abinit_ixc(11)
assert ixc_11.type == "GGA" and ixc_11.name == "PBE"
assert ixc_11.name in XcFunc.aliases()
assert ixc_1 != ixc_11
# Test asxc
assert XcFunc.asxc(ixc_11) is ixc_11
assert XcFunc.asxc("PBE") == ixc_11
d = {ixc_11: ixc_11.name}
print(d)
assert "PBE" in d
assert ixc_11 in d
# Test if object can be serialized with Pickle.
self.serialize_with_pickle(ixc_11, test_eq=True)
# Test if object supports MSONable
# TODO
# print("in test", type(ixc_11.x), type(ixc_11.c), type(ixc_11.xc))
# ixc_11.x.as_dict()
# self.assertMSONable(ixc_11)
# GGA-PBE from ixc given in abinit-libxc mode
ixc_101130 = XcFunc.from_abinit_ixc(-101130)
assert ixc_101130.type == "GGA" and ixc_101130.name == "PBE"
assert ixc_101130 == ixc_11
# GGA-PBE built from name
gga_pbe = XcFunc.from_name("PBE")
assert gga_pbe.type == "GGA" and gga_pbe.name == "PBE"
assert ixc_11 == gga_pbe
# Use X from GGA and C from LDA!
unknown_xc = XcFunc.from_name("GGA_X_PBE+ LDA_C_PW")
assert unknown_xc not in XcFunc.aliases()
assert unknown_xc.type == "GGA+LDA"
assert unknown_xc.name == "GGA_X_PBE+LDA_C_PW"
gga_pbe = XcFunc.from_type_name("GGA", "GGA_X_PBE+GGA_C_PBE")
assert gga_pbe.type == "GGA" and gga_pbe.name == "PBE"
assert str(gga_pbe) == "PBE"
def __init__(self, xc):
"""xc is the exchange-correlation functional e.g. PBE, PW."""
self.xc = XcFunc.asxc(xc)
def test_xcfunc_api(self):
"""Testing XcFunc API."""
# Aliases should be unique
assert len(XcFunc.aliases()) == len(set(XcFunc.aliases()))
# LDA-Teter
ixc_1 = XcFunc.from_abinit_ixc(1)
print(ixc_1)
assert ixc_1.type == "LDA"
assert ixc_1.name == "LDA_XC_TETER93"
assert ixc_1 == ixc_1
assert ixc_1 == "LDA_XC_TETER93"
assert ixc_1 != "PBE"
assert ixc_1.name not in XcFunc.aliases()
assert ixc_1 == XcFunc.from_name(ixc_1.name)
# LDA-PW (in aliases)
ixc_7 = XcFunc.from_abinit_ixc(7)
assert ixc_7.type == "LDA"
assert ixc_7.name == "PW"
assert ixc_7.name in XcFunc.aliases()
assert ixc_7.name == XcFunc.from_name(ixc_7.name)
assert ixc_7 != ixc_1
# GGA-PBE from ixc == 11 (in aliases)
ixc_11 = XcFunc.from_abinit_ixc(11)
assert ixc_11.type == "GGA" and ixc_11.name == "PBE"
assert ixc_11.name in XcFunc.aliases()
assert ixc_1 != ixc_11
# Test asxc
assert XcFunc.asxc(ixc_11) is ixc_11
assert XcFunc.asxc("PBE") == ixc_11
d = {ixc_11: ixc_11.name}
print(d)
assert "PBE" in d
assert ixc_11 in d
# Test if object can be serialized with Pickle.
self.serialize_with_pickle(ixc_11, test_eq=True)
# Test if object supports MSONable
# TODO
#print("in test", type(ixc_11.x), type(ixc_11.c), type(ixc_11.xc))
#ixc_11.x.as_dict()
#self.assertMSONable(ixc_11)
# GGA-PBE from ixc given in abinit-libxc mode
ixc_101130 = XcFunc.from_abinit_ixc(-101130)
assert ixc_101130.type == "GGA" and ixc_101130.name == "PBE"
assert ixc_101130 == ixc_11
# GGA-PBE built from name
gga_pbe = XcFunc.from_name("PBE")
assert gga_pbe.type == "GGA" and gga_pbe.name == "PBE"
assert ixc_11 == gga_pbe
# Use X from GGA and C from LDA!
unknown_xc = XcFunc.from_name("GGA_X_PBE+ LDA_C_PW")
assert unknown_xc not in XcFunc.aliases()
assert unknown_xc.type == "GGA+LDA"
assert unknown_xc.name == "GGA_X_PBE+LDA_C_PW"
