diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index bc07fb09a1f..fd661ff235a 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -399,6 +399,7 @@ def _parse(self, stream, parse_dos, parse_eigen, parse_projected_eigen): self.efermi = None self.eigenvalues = None self.projected_eigenvalues = None + self.dielectric_data = {} self.other_dielectric = {} ionic_steps = [] parsed_header = False @@ -445,8 +446,13 @@ def _parse(self, stream, parse_dos, parse_eigen, parse_projected_eigen): elem) elif tag == "dielectricfunction": if ("comment" not in elem.attrib) or \ - elem.attrib["comment"] == "INVERSE MACROSCOPIC DIELECTRIC TENSOR (including local field effects in RPA (Hartree))": - self.dielectric = self._parse_diel(elem) + elem.attrib["comment"] == "INVERSE MACROSCOPIC DIELECTRIC TENSOR (including local field effects in RPA (Hartree))": + if not 'density' in self.dielectric_data: + self.dielectric_data['density'] = self._parse_diel(elem) + elif not 'velocity' in self.dielectric_data: + self.dielectric_data['velocity'] = self._parse_diel(elem) + else: + raise NotImplementedError('This vasprun.xml has >2 unlabelled dielectric functions') else: comment = elem.attrib["comment"] self.other_dielectric[comment] = self._parse_diel(elem) @@ -503,6 +509,10 @@ def epsilon_ionic(self): """ return self.ionic_steps[-1].get("epsilon_ion", []) + @property + def dielectric(self): + return self.dielectric_data['density'] + @property def lattice(self): return self.final_structure.lattice diff --git a/pymatgen/io/vasp/tests/test_outputs.py b/pymatgen/io/vasp/tests/test_outputs.py index 78103e10b5c..5f7526904bd 100644 --- a/pymatgen/io/vasp/tests/test_outputs.py +++ b/pymatgen/io/vasp/tests/test_outputs.py @@ -43,6 +43,23 @@ def test_multiple_dielectric(self): v = Vasprun(os.path.join(test_dir, "vasprun.GW0.xml")) self.assertEqual(len(v.other_dielectric), 3) + def test_charge_charge_dielectric(self): + """ + VASP 5.4.4 writes out two dielectric functions to vasprun.xml + These are the "density-density" and "velocity-velocity" linear response functions. + See the comments in `linear_optics.F` for details. + """ + v = Vasprun(os.path.join(test_dir, "vasprun.xml.dielectric_5.4.4"), + parse_potcar_file=False) + self.assertEqual( v.dielectric is not None, True ) + self.assertEqual( 'density' in v.dielectric_data, True ) + self.assertEqual( 'velocity' in v.dielectric_data, True ) + + def test_vasprun_with_more_than_two_unlabelled_dielectric_functions(self): + with self.assertRaises(NotImplementedError): + Vasprun(os.path.join(test_dir, "vasprun.xml.dielectric_bad"), + parse_potcar_file=False) + def test_bad_vasprun(self): self.assertRaises(ET.ParseError, Vasprun, os.path.join(test_dir, "bad_vasprun.xml")) diff --git a/test_files/vasprun.xml.dielectric_5.4.4 b/test_files/vasprun.xml.dielectric_5.4.4 new file mode 100644 index 00000000000..96d0d4fee97 --- /dev/null +++ b/test_files/vasprun.xml.dielectric_5.4.4 @@ -0,0 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