本文整理匯總了Python中pymatgen.electronic_structure.core.Orbital.from_string方法的典型用法代碼示例。如果您正苦於以下問題：Python Orbital.from_string方法的具體用法？Python Orbital.from_string怎麽用？Python Orbital.from_string使用的例子？那麽, 這裏精選的方法代碼示例或許可以為您提供幫助。您也可以進一步了解該方法所在類pymatgen.electronic_structure.core.Orbital的用法示例。
在下文中一共展示了Orbital.from_string方法的6個代碼示例，這些例子默認根據受歡迎程度排序。您可以為喜歡或者感覺有用的代碼點讚，您的評價將有助於係統推薦出更棒的Python代碼示例。
示例1: from_dict
# 需要導入模塊: from pymatgen.electronic_structure.core import Orbital [as 別名]
# 或者: from pymatgen.electronic_structure.core.Orbital import from_string [as 別名]
def from_dict(d):
"""
Args:
A dict with all data for a band structure symm line object.
Returns:
A BandStructureSymmLine object
"""
labels_dict = d['labels_dict']
projections = {}
structure = None
if 'projections' in d and len(d['projections']) != 0:
structure = Structure.from_dict(d['structure'])
projections = {
Spin.from_int(int(spin)): [
[{Orbital.from_string(orb): [
d['projections'][spin][i][j][orb][k]
for k in range(len(d['projections'][spin][i][j][orb]))]
for orb in d['projections'][spin][i][j]}
for j in range(len(d['projections'][spin][i]))]
for i in range(len(d['projections'][spin]))]
for spin in d['projections']}
return BandStructureSymmLine(
d['kpoints'], {Spin.from_int(int(k)): d['bands'][k]
for k in d['bands']},
Lattice(d['lattice_rec']['matrix']), d['efermi'],
labels_dict, structure=structure, projections=projections)示例2: from_dict
# 需要導入模塊: from pymatgen.electronic_structure.core import Orbital [as 別名]
# 或者: from pymatgen.electronic_structure.core.Orbital import from_string [as 別名]
def from_dict(cls, d):
"""
Args:
A dict with all data for a band structure symm line object.
Returns:
A BandStructureSymmLine object
"""
# Strip the label to recover initial string (see trick used in as_dict to handle $ chars)
labels_dict = {k.strip(): v for k, v in d['labels_dict'].items()}
projections = {}
structure = None
if 'projections' in d and len(d['projections']) != 0:
structure = Structure.from_dict(d['structure'])
projections = {
Spin.from_int(int(spin)): [
[{Orbital.from_string(orb): [
d['projections'][spin][i][j][orb][k]
for k in range(len(d['projections'][spin][i][j][orb]))]
for orb in d['projections'][spin][i][j]}
for j in range(len(d['projections'][spin][i]))]
for i in range(len(d['projections'][spin]))]
for spin in d['projections']}
return BandStructureSymmLine(
d['kpoints'], {Spin.from_int(int(k)): d['bands'][k]
for k in d['bands']},
Lattice(d['lattice_rec']['matrix']), d['efermi'],
labels_dict, structure=structure, projections=projections)示例3: get_complete_dos
# 需要導入模塊: from pymatgen.electronic_structure.core import Orbital [as 別名]
# 或者: from pymatgen.electronic_structure.core.Orbital import from_string [as 別名]
def get_complete_dos(self, structure):
"""
Gives a CompleteDos object with the DOS from the interpolated projected band structure
Args:
the structure (necessary to identify sites for projection)
Returns:
a CompleteDos object
"""
pdoss = {}
for s in self._dos_partial:
if structure.sites[int(s)] not in pdoss:
pdoss[structure.sites[int(s)]] = {}
for o in self._dos_partial[s]:
if Orbital.from_string(o) not in pdoss[structure.sites[int(s)]]:
pdoss[structure.sites[int(s)]][Orbital.from_string(o)] = {}
pdoss[structure.sites[int(s)]][Orbital.from_string(o)][Spin.up] = self._dos_partial[s][o]
return CompleteDos(structure, total_dos=self.dos, pdoss=pdoss)示例4: from_dict
# 需要導入模塊: from pymatgen.electronic_structure.core import Orbital [as 別名]
# 或者: from pymatgen.electronic_structure.core.Orbital import from_string [as 別名]
def from_dict(d):
"""
Returns PDos object from dict representation.
"""
return PDos(
d["efermi"],
d["energies"],
{Spin.from_int(int(k)): v for k, v in d["densities"].items()},
Orbital.from_string(d["orbital"]),
)示例5: from_dict
# 需要導入模塊: from pymatgen.electronic_structure.core import Orbital [as 別名]
# 或者: from pymatgen.electronic_structure.core.Orbital import from_string [as 別名]
def from_dict(cls, d):
"""
Returns CompleteDos object from dict representation.
"""
tdos = Dos.from_dict(d)
struct = Structure.from_dict(d["structure"])
pdoss = {}
for i in range(len(d["pdos"])):
at = struct[i]
orb_dos = {}
for orb_str, odos in d["pdos"][i].items():
orb = Orbital.from_string(orb_str)
orb_dos[orb] = {Spin.from_int(int(k)): v
for k, v in odos["densities"].items()}
pdoss[at] = orb_dos
return CompleteDos(struct, tdos, pdoss)示例6: from_dict
# 需要導入模塊: from pymatgen.electronic_structure.core import Orbital [as 別名]
# 或者: from pymatgen.electronic_structure.core.Orbital import from_string [as 別名]
def from_dict(cls, d):
"""
Args:
A dict with all data for a band structure symm line object.
Returns:
A BandStructureSymmLine object
"""
labels_dict = d["labels_dict"]
projections = {}
structure = None
if "projections" in d and len(d["projections"]) != 0:
structure = Structure.from_dict(d["structure"])
projections = {
Spin.from_int(int(spin)): [
[
{
Orbital.from_string(orb): [
d["projections"][spin][i][j][orb][k]
for k in range(len(d["projections"][spin][i][j][orb]))
]
for orb in d["projections"][spin][i][j]
}
for j in range(len(d["projections"][spin][i]))
]
for i in range(len(d["projections"][spin]))
]
for spin in d["projections"]
}
return BandStructureSymmLine(
d["kpoints"],
{Spin.from_int(int(k)): d["bands"][k] for k in d["bands"]},
Lattice(d["lattice_rec"]["matrix"]),
d["efermi"],
labels_dict,
structure=structure,
projections=projections,
)