Python CompleteDos.from_dict方法代码示例

# 需要导入模块: from pymatgen.electronic_structure.dos import CompleteDos [as 别名]
# 或者: from pymatgen.electronic_structure.dos.CompleteDos import from_dict [as 别名]
    def setUp(self):
        with open(os.path.join(test_dir, 'si_dos.json'), 'r') as sDOS:
            si_dos = CompleteDos.from_dict(json.load(sDOS))
        self.df = pd.DataFrame({'dos': [si_dos], 'site': [0]})

        with open(os.path.join(test_dir, 'nb3sn_dos.json'), 'r') as sDOS:
            nb3sn_dos = CompleteDos.from_dict(json.load(sDOS))
        self.nb3sn_df = pd.DataFrame({'dos': [nb3sn_dos]})

# 需要导入模块: from pymatgen.electronic_structure.dos import CompleteDos [as 别名]
# 或者: from pymatgen.electronic_structure.dos.CompleteDos import from_dict [as 别名]
 def get_dos(self, task_id):
     m_task = self.collection.find_one({"task_id": task_id}, {"calcs_reversed": 1})
     fs_id = m_task['calcs_reversed'][0]['dos_fs_id']
     fs = gridfs.GridFS(self.db, 'dos_fs')
     dos_json = zlib.decompress(fs.get(fs_id).read())
     dos_dict = json.loads(dos_json.decode())
     return CompleteDos.from_dict(dos_dict)

# 需要导入模块: from pymatgen.electronic_structure.dos import CompleteDos [as 别名]
# 或者: from pymatgen.electronic_structure.dos.CompleteDos import from_dict [as 别名]
    def setUp(self):
        self.vbm_val = 2.6682
        self.gap = 1.5
        self.entries = list(loadfn(os.path.join(os.path.dirname(__file__), "GaAs_test_defentries.json")).values())
        for entry in self.entries:
            entry.parameters.update( {'vbm': self.vbm_val})
        self.pd = DefectPhaseDiagram(self.entries, self.vbm_val, self.gap)
        self.mu_elts = {Element("As"): -4.658070555, Element("Ga"): -3.7317319750000006}

        # make Vac_As (q= -2) only defect test single-stable-charge exceptions
        self.extra_entry = DefectEntry(self.entries[5].defect.copy(), 100.)
        sep_entries = [ent for ent in self.entries if not (ent.name == 'Vac_As_mult4' and
                                                           ent.charge in [-2,-1,0,1,2])]
        sep_entries.append( self.extra_entry.copy())
        self.sep_pd = DefectPhaseDiagram( sep_entries, self.vbm_val, self.gap)

        # make Vac_As (q= -2) is incompatible for larger supercell
        ls_entries = self.entries[:]
        for entry in ls_entries:
            if entry.name == 'Vac_As_mult4' and entry.charge == -2.:
                entry.parameters['is_compatible'] = False
        self.pd_ls_fcTrue = DefectPhaseDiagram(ls_entries, self.vbm_val, self.gap, filter_compatible=True)
        self.pd_ls_fcFalse = DefectPhaseDiagram(ls_entries, self.vbm_val, self.gap, filter_compatible=False)

        # load complete dos for fermi energy solving
        with open(os.path.join(test_dir, "complete_dos.json"), "r") as f:
            dos_dict = json.load(f)
        self.dos = CompleteDos.from_dict(dos_dict)

# 需要导入模块: from pymatgen.electronic_structure.dos import CompleteDos [as 别名]
# 或者: from pymatgen.electronic_structure.dos.CompleteDos import from_dict [as 别名]
 def setUp(self):
     try:
         import scipy
     except ImportError:
         raise SkipTest("scipy not present. Skipping...")
     with open(os.path.join(test_dir, "complete_dos.json"), "r") as f:
         self.dos = CompleteDos.from_dict(json.load(f))
         self.plotter = DosPlotter(sigma=0.2, stack=True)

# 需要导入模块: from pymatgen.electronic_structure.dos import CompleteDos [as 别名]
# 或者: from pymatgen.electronic_structure.dos.CompleteDos import from_dict [as 别名]
    def from_dict(complete_dos_dict):
        """
        Returns FeffLdos object from dict representation.

        Args:
            complete_dos_dict:
                dict representation os complete_dos
        """
        complete_dos = CompleteDos.from_dict(complete_dos_dict)
        return FeffLdos(complete_dos)

# 需要导入模块: from pymatgen.electronic_structure.dos import CompleteDos [as 别名]
# 或者: from pymatgen.electronic_structure.dos.CompleteDos import from_dict [as 别名]
    def from_dict(d):
        """
        Returns FeffLdos object from dict representation

        Args:
            complete_dos: dict representation of complete_dos
        """

        complete_dos = CompleteDos.from_dict(d['complete_dos'])
        charge_transfer = d['charge_transfer']
        return FeffLdos(complete_dos, charge_transfer)

# 需要导入模块: from pymatgen.electronic_structure.dos import CompleteDos [as 别名]
# 或者: from pymatgen.electronic_structure.dos.CompleteDos import from_dict [as 别名]
    def featurize(self, dos, decay_length=None):
        """
        takes in the density of state and return the orbitals contributions
        and hybridizations.

        Args:
            dos (pymatgen CompleteDos): note that dos.structure is required
            decay_length (float or None): if set, it overrides the instance
                variable self.decay_length.

        Returns ([float]): features, see class doc for more info
        """
        decay_length = decay_length or self.decay_length
        if isinstance(dos, dict):
            dos = CompleteDos.from_dict(dos)
        if dos.structure is None:
            raise ValueError('The input dos must contain the structure.')

        orbscores = get_cbm_vbm_scores(dos,
                                       decay_length,
                                       self.sampling_resolution,
                                       self.gaussian_smear)
        feat = OrderedDict()
        for ex in ['cbm', 'vbm']:
            for orbital in ['s', 'p', 'd', 'f']:
                feat['{}_{}'.format(ex, orbital)] = 0.0
                for specie in self.species:
                    feat['{}_{}_{}'.format(ex, specie, orbital)] = 0.0
            for hybrid in ['sp', 'sd', 'sf', 'pd', 'pf', 'df']:
                feat['{}_{}'.format(ex, hybrid)] = 0.0

        for contrib in orbscores:
            character = contrib['character']
            feat['cbm_{}'.format(character)] += contrib['cbm_score']
            feat['vbm_{}'.format(character)] += contrib['vbm_score']
            for specie in self.species:
                if contrib['specie'] == specie:
                    feat['cbm_{}_{}'.format(specie, character)] += contrib[
                        'cbm_score']
                    feat['vbm_{}_{}'.format(specie, character)] += contrib[
                        'vbm_score']

        for ex in ['cbm', 'vbm']:
            for hybrid in ['sp', 'sd', 'sf', 'pd', 'pf', 'df']:
                orb1 = feat['{}_{}'.format(ex, hybrid[0])]
                orb2 = feat['{}_{}'.format(ex, hybrid[1])]
                feat['{}_{}'.format(ex, hybrid)] = (orb1 * orb2) * 4.0  # 4x so max=1.0
        return list(feat.values())

# 需要导入模块: from pymatgen.electronic_structure.dos import CompleteDos [as 别名]
# 或者: from pymatgen.electronic_structure.dos.CompleteDos import from_dict [as 别名]
    def test_to_from_dict(self):
        d = self.dos.as_dict()
        dos = CompleteDos.from_dict(d)
        el_dos = dos.get_element_dos()
        self.assertEqual(len(el_dos), 4)
        spd_dos = dos.get_spd_dos()
        sum_spd = spd_dos[OrbitalType.s] + spd_dos[OrbitalType.p] + spd_dos[OrbitalType.d]
        sum_element = None
        for pdos in el_dos.values():
            if sum_element is None:
                sum_element = pdos
            else:
                sum_element += pdos

        # The sums of the SPD or the element doses should be the same.
        self.assertTrue((abs(sum_spd.energies - sum_element.energies) < 0.0001).all())

# 需要导入模块: from pymatgen.electronic_structure.dos import CompleteDos [as 别名]
# 或者: from pymatgen.electronic_structure.dos.CompleteDos import from_dict [as 别名]
 def setUp(self):
     with open(os.path.join(test_dir, "complete_dos.json"), "r",
               encoding='utf-8') as f:
         self.dos = CompleteDos.from_dict(json.load(f))
         self.plotter = DosPlotter(sigma=0.2, stack=True)

# 需要导入模块: from pymatgen.electronic_structure.dos import CompleteDos [as 别名]
# 或者: from pymatgen.electronic_structure.dos.CompleteDos import from_dict [as 别名]
 def setUp(self):
     with open(os.path.join(test_dir, "complete_dos.json"), "r") as f:
         self.dos = CompleteDos.from_dict(json.load(f))