body_hash stringlengths 64 64 | body stringlengths 23 109k | docstring stringlengths 1 57k | path stringlengths 4 198 | name stringlengths 1 115 | repository_name stringlengths 7 111 | repository_stars float64 0 191k | lang stringclasses 1
value | body_without_docstring stringlengths 14 108k | unified stringlengths 45 133k |
|---|---|---|---|---|---|---|---|---|---|
b7557491454e5d2a9e46dc23acfb8d254f8eec344a0a664f84e733aa0d7c4501 | def get_primitive(self):
'Return primitive cell.'
warnings.warn('Phonopy.get_primitive() is deprecated.Use Phonopy.primitive attribute.', DeprecationWarning)
return self.primitive | Return primitive cell. | phonopy/api_phonopy.py | get_primitive | MSimoncelli/phonopy | 127 | python | def get_primitive(self):
warnings.warn('Phonopy.get_primitive() is deprecated.Use Phonopy.primitive attribute.', DeprecationWarning)
return self.primitive | def get_primitive(self):
warnings.warn('Phonopy.get_primitive() is deprecated.Use Phonopy.primitive attribute.', DeprecationWarning)
return self.primitive<|docstring|>Return primitive cell.<|endoftext|> |
87a0be9873c995195d7183b58456315d0e64d681933434cd44f03cdc7dfe4b5f | @property
def unitcell(self):
'Return input unit cell.\n\n PhonopyAtoms\n Input unit cell.\n\n '
return self._unitcell | Return input unit cell.
PhonopyAtoms
Input unit cell. | phonopy/api_phonopy.py | unitcell | MSimoncelli/phonopy | 127 | python | @property
def unitcell(self):
'Return input unit cell.\n\n PhonopyAtoms\n Input unit cell.\n\n '
return self._unitcell | @property
def unitcell(self):
'Return input unit cell.\n\n PhonopyAtoms\n Input unit cell.\n\n '
return self._unitcell<|docstring|>Return input unit cell.
PhonopyAtoms
Input unit cell.<|endoftext|> |
6f2506392ae3766f320a284f694c0d69e6540598b8cb67ef1a0155225668d1e7 | def get_unitcell(self):
'Return input unit cell.'
warnings.warn('Phonopy.get_unitcell() is deprecated.Use Phonopy.unitcell attribute.', DeprecationWarning)
return self.unitcell | Return input unit cell. | phonopy/api_phonopy.py | get_unitcell | MSimoncelli/phonopy | 127 | python | def get_unitcell(self):
warnings.warn('Phonopy.get_unitcell() is deprecated.Use Phonopy.unitcell attribute.', DeprecationWarning)
return self.unitcell | def get_unitcell(self):
warnings.warn('Phonopy.get_unitcell() is deprecated.Use Phonopy.unitcell attribute.', DeprecationWarning)
return self.unitcell<|docstring|>Return input unit cell.<|endoftext|> |
ba8f18b9502dd926afeb522c44ae7cf1ee2fa86286a5898e6704fbd10ea41258 | def set_unitcell(self, unitcell):
'Set input unit cell.'
warnings.warn('Phonopy.set_unitcell() is deprecated.No way to set unit cell will be provided.', DeprecationWarning)
self._unitcell = unitcell
self._build_supercell()
self._build_primitive_cell()
self._search_symmetry()
self._search_pri... | Set input unit cell. | phonopy/api_phonopy.py | set_unitcell | MSimoncelli/phonopy | 127 | python | def set_unitcell(self, unitcell):
warnings.warn('Phonopy.set_unitcell() is deprecated.No way to set unit cell will be provided.', DeprecationWarning)
self._unitcell = unitcell
self._build_supercell()
self._build_primitive_cell()
self._search_symmetry()
self._search_primitive_symmetry()
... | def set_unitcell(self, unitcell):
warnings.warn('Phonopy.set_unitcell() is deprecated.No way to set unit cell will be provided.', DeprecationWarning)
self._unitcell = unitcell
self._build_supercell()
self._build_primitive_cell()
self._search_symmetry()
self._search_primitive_symmetry()
... |
63f683c41cee3fb9eaf980c13e0cf403f522cafc78b5ae8011a30e257e67412e | @property
def supercell(self):
'Return supercell.\n\n Supercell\n Supercell.\n\n '
return self._supercell | Return supercell.
Supercell
Supercell. | phonopy/api_phonopy.py | supercell | MSimoncelli/phonopy | 127 | python | @property
def supercell(self):
'Return supercell.\n\n Supercell\n Supercell.\n\n '
return self._supercell | @property
def supercell(self):
'Return supercell.\n\n Supercell\n Supercell.\n\n '
return self._supercell<|docstring|>Return supercell.
Supercell
Supercell.<|endoftext|> |
9be006140e89b193db5b197e016f15359a41887d5503236f476dc2160d585134 | def get_supercell(self):
'Return supercell.'
warnings.warn('Phonopy.get_supercell() is deprecated.Use Phonopy.supercell attribute.', DeprecationWarning)
return self.supercell | Return supercell. | phonopy/api_phonopy.py | get_supercell | MSimoncelli/phonopy | 127 | python | def get_supercell(self):
warnings.warn('Phonopy.get_supercell() is deprecated.Use Phonopy.supercell attribute.', DeprecationWarning)
return self.supercell | def get_supercell(self):
warnings.warn('Phonopy.get_supercell() is deprecated.Use Phonopy.supercell attribute.', DeprecationWarning)
return self.supercell<|docstring|>Return supercell.<|endoftext|> |
f5d1cfbe3e4b668a287e09ecde5fc4f58ba09d92808ccd0680b670729cc931fc | @property
def symmetry(self):
'Return symmetry of supercell.\n\n Symmetry\n Symmetry of supercell.\n\n '
return self._symmetry | Return symmetry of supercell.
Symmetry
Symmetry of supercell. | phonopy/api_phonopy.py | symmetry | MSimoncelli/phonopy | 127 | python | @property
def symmetry(self):
'Return symmetry of supercell.\n\n Symmetry\n Symmetry of supercell.\n\n '
return self._symmetry | @property
def symmetry(self):
'Return symmetry of supercell.\n\n Symmetry\n Symmetry of supercell.\n\n '
return self._symmetry<|docstring|>Return symmetry of supercell.
Symmetry
Symmetry of supercell.<|endoftext|> |
174c6ec202e6de7bb7c4f6921577d363d3c79fc5596b52e09c5b82427da9c466 | def get_symmetry(self):
'Return symmetry of supercell.'
warnings.warn('Phonopy.get_symmetry() is deprecated.Use Phonopy.symmetry attribute.', DeprecationWarning)
return self.symmetry | Return symmetry of supercell. | phonopy/api_phonopy.py | get_symmetry | MSimoncelli/phonopy | 127 | python | def get_symmetry(self):
warnings.warn('Phonopy.get_symmetry() is deprecated.Use Phonopy.symmetry attribute.', DeprecationWarning)
return self.symmetry | def get_symmetry(self):
warnings.warn('Phonopy.get_symmetry() is deprecated.Use Phonopy.symmetry attribute.', DeprecationWarning)
return self.symmetry<|docstring|>Return symmetry of supercell.<|endoftext|> |
a902685e1c48ba385f4b34d826c8d9b1537bc48d92681746aa47e44cd826c355 | @property
def primitive_symmetry(self):
'Return symmetry of primitive cell.\n\n Symmetry\n Symmetry of primitive cell.\n\n '
return self._primitive_symmetry | Return symmetry of primitive cell.
Symmetry
Symmetry of primitive cell. | phonopy/api_phonopy.py | primitive_symmetry | MSimoncelli/phonopy | 127 | python | @property
def primitive_symmetry(self):
'Return symmetry of primitive cell.\n\n Symmetry\n Symmetry of primitive cell.\n\n '
return self._primitive_symmetry | @property
def primitive_symmetry(self):
'Return symmetry of primitive cell.\n\n Symmetry\n Symmetry of primitive cell.\n\n '
return self._primitive_symmetry<|docstring|>Return symmetry of primitive cell.
Symmetry
Symmetry of primitive cell.<|endoftext|> |
d12ffc35f92d3bbf66a8dd9da7a8f4caf14727a92ca4dfa496b43af6b353557e | def get_primitive_symmetry(self):
'Return symmetry of primitive cell.'
warnings.warn('Phonopy.get_primitive_symmetry() is deprecated.Use Phonopy.primitive_symmetry attribute.', DeprecationWarning)
return self.primitive_symmetry | Return symmetry of primitive cell. | phonopy/api_phonopy.py | get_primitive_symmetry | MSimoncelli/phonopy | 127 | python | def get_primitive_symmetry(self):
warnings.warn('Phonopy.get_primitive_symmetry() is deprecated.Use Phonopy.primitive_symmetry attribute.', DeprecationWarning)
return self.primitive_symmetry | def get_primitive_symmetry(self):
warnings.warn('Phonopy.get_primitive_symmetry() is deprecated.Use Phonopy.primitive_symmetry attribute.', DeprecationWarning)
return self.primitive_symmetry<|docstring|>Return symmetry of primitive cell.<|endoftext|> |
71ee1ef1da38b331211051fbd5e406589369b4e4df665b951432c62950365301 | @property
def supercell_matrix(self):
"Return transformation matrix to supercell cell from unit cell.\n\n ndarray\n Supercell matrix with respect to unit cell.\n shape=(3, 3), dtype='intc', order='C'.\n\n "
return self._supercell_matrix | Return transformation matrix to supercell cell from unit cell.
ndarray
Supercell matrix with respect to unit cell.
shape=(3, 3), dtype='intc', order='C'. | phonopy/api_phonopy.py | supercell_matrix | MSimoncelli/phonopy | 127 | python | @property
def supercell_matrix(self):
"Return transformation matrix to supercell cell from unit cell.\n\n ndarray\n Supercell matrix with respect to unit cell.\n shape=(3, 3), dtype='intc', order='C'.\n\n "
return self._supercell_matrix | @property
def supercell_matrix(self):
"Return transformation matrix to supercell cell from unit cell.\n\n ndarray\n Supercell matrix with respect to unit cell.\n shape=(3, 3), dtype='intc', order='C'.\n\n "
return self._supercell_matrix<|docstring|>Return transformation matri... |
ee5a9abe77d82a35aac8779053ddb7968c24dfd2ec5b8d748ec44206c33181d0 | def get_supercell_matrix(self):
'Return transformation matrix to supercell cell from unit cell.'
warnings.warn('Phonopy.get_supercell_matrix() is deprecated.Use Phonopy.supercell_matrix attribute.', DeprecationWarning)
return self.supercell_matrix | Return transformation matrix to supercell cell from unit cell. | phonopy/api_phonopy.py | get_supercell_matrix | MSimoncelli/phonopy | 127 | python | def get_supercell_matrix(self):
warnings.warn('Phonopy.get_supercell_matrix() is deprecated.Use Phonopy.supercell_matrix attribute.', DeprecationWarning)
return self.supercell_matrix | def get_supercell_matrix(self):
warnings.warn('Phonopy.get_supercell_matrix() is deprecated.Use Phonopy.supercell_matrix attribute.', DeprecationWarning)
return self.supercell_matrix<|docstring|>Return transformation matrix to supercell cell from unit cell.<|endoftext|> |
9ea46e172fa1ce17f6ab4940fa9c43ecb00e970c5823fe7c14c57a19057d1d81 | @property
def primitive_matrix(self):
"Return transformation matrix to primitive cell from unit cell.\n\n ndarray\n Primitive matrix with respect to unit cell.\n shape=(3, 3), dtype='double', order='C'.\n\n "
return self._primitive_matrix | Return transformation matrix to primitive cell from unit cell.
ndarray
Primitive matrix with respect to unit cell.
shape=(3, 3), dtype='double', order='C'. | phonopy/api_phonopy.py | primitive_matrix | MSimoncelli/phonopy | 127 | python | @property
def primitive_matrix(self):
"Return transformation matrix to primitive cell from unit cell.\n\n ndarray\n Primitive matrix with respect to unit cell.\n shape=(3, 3), dtype='double', order='C'.\n\n "
return self._primitive_matrix | @property
def primitive_matrix(self):
"Return transformation matrix to primitive cell from unit cell.\n\n ndarray\n Primitive matrix with respect to unit cell.\n shape=(3, 3), dtype='double', order='C'.\n\n "
return self._primitive_matrix<|docstring|>Return transformation mat... |
b480ac9177ffe06d75b247bf0ed06f62e1b324574f7c001dfb1cb3ecb7c6e1a4 | def get_primitive_matrix(self):
'Return transformation matrix to primitive cell from unit cell.'
warnings.warn('Phonopy.get_primitive_matrix() is deprecated.Use Phonopy.primitive_matrix attribute.', DeprecationWarning)
return self.primitive_matrix | Return transformation matrix to primitive cell from unit cell. | phonopy/api_phonopy.py | get_primitive_matrix | MSimoncelli/phonopy | 127 | python | def get_primitive_matrix(self):
warnings.warn('Phonopy.get_primitive_matrix() is deprecated.Use Phonopy.primitive_matrix attribute.', DeprecationWarning)
return self.primitive_matrix | def get_primitive_matrix(self):
warnings.warn('Phonopy.get_primitive_matrix() is deprecated.Use Phonopy.primitive_matrix attribute.', DeprecationWarning)
return self.primitive_matrix<|docstring|>Return transformation matrix to primitive cell from unit cell.<|endoftext|> |
7eb96c60ea6c4e1c5d7e59160b329da01eb87c331c5fd516bb4f3ab87d417ec3 | @property
def unit_conversion_factor(self):
'Return phonon frequency unit conversion factor.\n\n float\n Phonon frequency unit conversion factor. This factor\n converts sqrt(<force>/<distance>/<AMU>)/2pi/1e12 to the\n other favorite phonon frequency unit. Normally this factor... | Return phonon frequency unit conversion factor.
float
Phonon frequency unit conversion factor. This factor
converts sqrt(<force>/<distance>/<AMU>)/2pi/1e12 to the
other favorite phonon frequency unit. Normally this factor
is recommended to be that converts to THz (ordinary
frequency) to calculate a... | phonopy/api_phonopy.py | unit_conversion_factor | MSimoncelli/phonopy | 127 | python | @property
def unit_conversion_factor(self):
'Return phonon frequency unit conversion factor.\n\n float\n Phonon frequency unit conversion factor. This factor\n converts sqrt(<force>/<distance>/<AMU>)/2pi/1e12 to the\n other favorite phonon frequency unit. Normally this factor... | @property
def unit_conversion_factor(self):
'Return phonon frequency unit conversion factor.\n\n float\n Phonon frequency unit conversion factor. This factor\n converts sqrt(<force>/<distance>/<AMU>)/2pi/1e12 to the\n other favorite phonon frequency unit. Normally this factor... |
8a7a17b29726cbf0a6c4c7c736f5aa084705b0a517c0bf677da87d2daa38880d | def get_unit_conversion_factor(self):
'Return phonon frequency unit conversion factor.'
warnings.warn('Phonopy.get_unit_conversion_factor() is deprecated.Use Phonopy.unit_conversion_factor attribute.', DeprecationWarning)
return self.unit_conversion_factor | Return phonon frequency unit conversion factor. | phonopy/api_phonopy.py | get_unit_conversion_factor | MSimoncelli/phonopy | 127 | python | def get_unit_conversion_factor(self):
warnings.warn('Phonopy.get_unit_conversion_factor() is deprecated.Use Phonopy.unit_conversion_factor attribute.', DeprecationWarning)
return self.unit_conversion_factor | def get_unit_conversion_factor(self):
warnings.warn('Phonopy.get_unit_conversion_factor() is deprecated.Use Phonopy.unit_conversion_factor attribute.', DeprecationWarning)
return self.unit_conversion_factor<|docstring|>Return phonon frequency unit conversion factor.<|endoftext|> |
57ea1de3efe39b14d0b92e03ad1997bdc315b2e1ad126a3e017ccf53a90340e5 | @property
def calculator(self):
"Return calculator name.\n\n str\n Calculator name such as 'vasp', 'qe', etc.\n\n "
return self._calculator | Return calculator name.
str
Calculator name such as 'vasp', 'qe', etc. | phonopy/api_phonopy.py | calculator | MSimoncelli/phonopy | 127 | python | @property
def calculator(self):
"Return calculator name.\n\n str\n Calculator name such as 'vasp', 'qe', etc.\n\n "
return self._calculator | @property
def calculator(self):
"Return calculator name.\n\n str\n Calculator name such as 'vasp', 'qe', etc.\n\n "
return self._calculator<|docstring|>Return calculator name.
str
Calculator name such as 'vasp', 'qe', etc.<|endoftext|> |
7c12fe7a0ca30ce015c98469003953b86f772e0027a6e5b3a204d6aa306986ce | @property
def dataset(self):
"Return dataset to store displacements and forces.\n\n Dataset containing information of displacements in supercells.\n This optionally contains forces of respective supercells.\n\n dataset : dict\n The format can be either one of two types\n\n ... | Return dataset to store displacements and forces.
Dataset containing information of displacements in supercells.
This optionally contains forces of respective supercells.
dataset : dict
The format can be either one of two types
Type 1. One atomic displacement in each supercell:
{'natom': number of at... | phonopy/api_phonopy.py | dataset | MSimoncelli/phonopy | 127 | python | @property
def dataset(self):
"Return dataset to store displacements and forces.\n\n Dataset containing information of displacements in supercells.\n This optionally contains forces of respective supercells.\n\n dataset : dict\n The format can be either one of two types\n\n ... | @property
def dataset(self):
"Return dataset to store displacements and forces.\n\n Dataset containing information of displacements in supercells.\n This optionally contains forces of respective supercells.\n\n dataset : dict\n The format can be either one of two types\n\n ... |
2e002ef682904201d53ef08a6a43ff8d3dfe197b7d8e25293a9063d8441e814f | @property
def displacement_dataset(self):
'Return dataset to store displacements and forces.'
warnings.warn('Phonopy.displacement_dataset attribute is deprecated.Use Phonopy.dataset attribute.', DeprecationWarning)
return self.dataset | Return dataset to store displacements and forces. | phonopy/api_phonopy.py | displacement_dataset | MSimoncelli/phonopy | 127 | python | @property
def displacement_dataset(self):
warnings.warn('Phonopy.displacement_dataset attribute is deprecated.Use Phonopy.dataset attribute.', DeprecationWarning)
return self.dataset | @property
def displacement_dataset(self):
warnings.warn('Phonopy.displacement_dataset attribute is deprecated.Use Phonopy.dataset attribute.', DeprecationWarning)
return self.dataset<|docstring|>Return dataset to store displacements and forces.<|endoftext|> |
5a42d14de3336396bd2cda115b3110a237dd6801432f40d7a89a5c747c2821d1 | def get_displacement_dataset(self):
'Return dataset to store displacements and forces.'
warnings.warn('Phonopy.get_displacement_dataset() is deprecated.Use Phonopy.dataset attribute.', DeprecationWarning)
return self.dataset | Return dataset to store displacements and forces. | phonopy/api_phonopy.py | get_displacement_dataset | MSimoncelli/phonopy | 127 | python | def get_displacement_dataset(self):
warnings.warn('Phonopy.get_displacement_dataset() is deprecated.Use Phonopy.dataset attribute.', DeprecationWarning)
return self.dataset | def get_displacement_dataset(self):
warnings.warn('Phonopy.get_displacement_dataset() is deprecated.Use Phonopy.dataset attribute.', DeprecationWarning)
return self.dataset<|docstring|>Return dataset to store displacements and forces.<|endoftext|> |
9219d37c80f06f310cf817647002983717341e0c0508cf730414052adb571722 | def set_displacement_dataset(self, displacement_dataset):
'Set displacements.'
warnings.warn('Phonopy.set_displacement_dataset() is deprecated.Use Phonopy.dataset attribute.', DeprecationWarning)
self.dataset = displacement_dataset | Set displacements. | phonopy/api_phonopy.py | set_displacement_dataset | MSimoncelli/phonopy | 127 | python | def set_displacement_dataset(self, displacement_dataset):
warnings.warn('Phonopy.set_displacement_dataset() is deprecated.Use Phonopy.dataset attribute.', DeprecationWarning)
self.dataset = displacement_dataset | def set_displacement_dataset(self, displacement_dataset):
warnings.warn('Phonopy.set_displacement_dataset() is deprecated.Use Phonopy.dataset attribute.', DeprecationWarning)
self.dataset = displacement_dataset<|docstring|>Set displacements.<|endoftext|> |
cbc7d268da196115d34ce30f08775d4f6f0666937d339e7695ecf8d9780ac8ea | @property
def displacements(self):
"Getter and setter of displacements in supercells.\n\n There are two types of displacement dataset. See the docstring\n of dataset about types 1 and 2 for the displacement dataset formats.\n Displacements set returned depends on either type-1 or type-2 as\n ... | Getter and setter of displacements in supercells.
There are two types of displacement dataset. See the docstring
of dataset about types 1 and 2 for the displacement dataset formats.
Displacements set returned depends on either type-1 or type-2 as
follows:
Type-1, List of list
The internal list has 4 elements such... | phonopy/api_phonopy.py | displacements | MSimoncelli/phonopy | 127 | python | @property
def displacements(self):
"Getter and setter of displacements in supercells.\n\n There are two types of displacement dataset. See the docstring\n of dataset about types 1 and 2 for the displacement dataset formats.\n Displacements set returned depends on either type-1 or type-2 as\n ... | @property
def displacements(self):
"Getter and setter of displacements in supercells.\n\n There are two types of displacement dataset. See the docstring\n of dataset about types 1 and 2 for the displacement dataset formats.\n Displacements set returned depends on either type-1 or type-2 as\n ... |
70bb86c59402d0d33c36e7bde5049f6cec24be66699019d1d52e770a0ec6dc57 | def get_displacements(self):
'Return displacements in supercells.'
warnings.warn('Phonopy.get_displacements() is deprecated.Use Phonopy.displacements attribute.', DeprecationWarning)
return self.displacements | Return displacements in supercells. | phonopy/api_phonopy.py | get_displacements | MSimoncelli/phonopy | 127 | python | def get_displacements(self):
warnings.warn('Phonopy.get_displacements() is deprecated.Use Phonopy.displacements attribute.', DeprecationWarning)
return self.displacements | def get_displacements(self):
warnings.warn('Phonopy.get_displacements() is deprecated.Use Phonopy.displacements attribute.', DeprecationWarning)
return self.displacements<|docstring|>Return displacements in supercells.<|endoftext|> |
69de446f301ed1e034994e5186f6e618eb0e7032620ab80a8feb04903c28bbf8 | @property
def force_constants(self):
"Getter and setter of supercell force constants.\n\n Force constants matrix.\n\n ndarray to get\n There are two shapes:\n full:\n shape=(atoms in supercell, atoms in supercell, 3, 3)\n compact:\n shape=... | Getter and setter of supercell force constants.
Force constants matrix.
ndarray to get
There are two shapes:
full:
shape=(atoms in supercell, atoms in supercell, 3, 3)
compact:
shape=(atoms in primitive cell, atoms in supercell, 3, 3)
dtype='double', order='C'
array_like to set
If... | phonopy/api_phonopy.py | force_constants | MSimoncelli/phonopy | 127 | python | @property
def force_constants(self):
"Getter and setter of supercell force constants.\n\n Force constants matrix.\n\n ndarray to get\n There are two shapes:\n full:\n shape=(atoms in supercell, atoms in supercell, 3, 3)\n compact:\n shape=... | @property
def force_constants(self):
"Getter and setter of supercell force constants.\n\n Force constants matrix.\n\n ndarray to get\n There are two shapes:\n full:\n shape=(atoms in supercell, atoms in supercell, 3, 3)\n compact:\n shape=... |
3101053be1e59e8d691aae9fb2d26a84710dd6f1f8d6bd902b812101822e8900 | def get_force_constants(self):
'Return supercell force constants.'
warnings.warn('Phonopy.get_force_constants() is deprecated.Use Phonopy.force_constants attribute.', DeprecationWarning)
return self.force_constants | Return supercell force constants. | phonopy/api_phonopy.py | get_force_constants | MSimoncelli/phonopy | 127 | python | def get_force_constants(self):
warnings.warn('Phonopy.get_force_constants() is deprecated.Use Phonopy.force_constants attribute.', DeprecationWarning)
return self.force_constants | def get_force_constants(self):
warnings.warn('Phonopy.get_force_constants() is deprecated.Use Phonopy.force_constants attribute.', DeprecationWarning)
return self.force_constants<|docstring|>Return supercell force constants.<|endoftext|> |
22866e17ac91f716f5030a0ac095932ec0ec99ae8640a697717ea86db8290413 | def set_force_constants(self, force_constants, show_drift=True):
'Set force constants.'
warnings.warn('Phonopy.set_force_constants() is deprecated.Use Phonopy.force_constants attribute.', DeprecationWarning)
self.force_constants = force_constants
if (show_drift and self._log_level):
show_drift_f... | Set force constants. | phonopy/api_phonopy.py | set_force_constants | MSimoncelli/phonopy | 127 | python | def set_force_constants(self, force_constants, show_drift=True):
warnings.warn('Phonopy.set_force_constants() is deprecated.Use Phonopy.force_constants attribute.', DeprecationWarning)
self.force_constants = force_constants
if (show_drift and self._log_level):
show_drift_force_constants(self._f... | def set_force_constants(self, force_constants, show_drift=True):
warnings.warn('Phonopy.set_force_constants() is deprecated.Use Phonopy.force_constants attribute.', DeprecationWarning)
self.force_constants = force_constants
if (show_drift and self._log_level):
show_drift_force_constants(self._f... |
4882aaeacd43e5e91f8a2c508dc9017474b9e6c7bf6a65061b4b1ef3ae2c227d | def set_force_constants_zero_with_radius(self, cutoff_radius):
'Set zero to force constants within cutoff radius.'
cutoff_force_constants(self._force_constants, self._supercell, self._primitive, cutoff_radius, symprec=self._symprec)
if (self._primitive.masses is not None):
self._set_dynamical_matrix... | Set zero to force constants within cutoff radius. | phonopy/api_phonopy.py | set_force_constants_zero_with_radius | MSimoncelli/phonopy | 127 | python | def set_force_constants_zero_with_radius(self, cutoff_radius):
cutoff_force_constants(self._force_constants, self._supercell, self._primitive, cutoff_radius, symprec=self._symprec)
if (self._primitive.masses is not None):
self._set_dynamical_matrix() | def set_force_constants_zero_with_radius(self, cutoff_radius):
cutoff_force_constants(self._force_constants, self._supercell, self._primitive, cutoff_radius, symprec=self._symprec)
if (self._primitive.masses is not None):
self._set_dynamical_matrix()<|docstring|>Set zero to force constants within c... |
cbfcfcd909be1bdf5b1cf0b686bc5eb7abe64445143b147c267d307d76a689cd | @property
def forces(self):
"Return forces of supercells.\n\n ndarray to get and array_like to set\n A set of atomic forces in displaced supercells. The order of\n displaced supercells has to match with that in displacement\n dataset.\n shape=(supercells with displ... | Return forces of supercells.
ndarray to get and array_like to set
A set of atomic forces in displaced supercells. The order of
displaced supercells has to match with that in displacement
dataset.
shape=(supercells with displacements, atoms in supercell, 3)
dtype='double', order='C'
[[[f_1x, f_... | phonopy/api_phonopy.py | forces | MSimoncelli/phonopy | 127 | python | @property
def forces(self):
"Return forces of supercells.\n\n ndarray to get and array_like to set\n A set of atomic forces in displaced supercells. The order of\n displaced supercells has to match with that in displacement\n dataset.\n shape=(supercells with displ... | @property
def forces(self):
"Return forces of supercells.\n\n ndarray to get and array_like to set\n A set of atomic forces in displaced supercells. The order of\n displaced supercells has to match with that in displacement\n dataset.\n shape=(supercells with displ... |
26541873818f0f553974af7a2e9e347ed9788a7014a99503f79dca61f1e1cd03 | def set_forces(self, sets_of_forces):
'Set forces of supercells.'
warnings.warn('Phonopy.set_forces() is deprecated.Use Phonopy.forces attribute.', DeprecationWarning)
self.forces = sets_of_forces | Set forces of supercells. | phonopy/api_phonopy.py | set_forces | MSimoncelli/phonopy | 127 | python | def set_forces(self, sets_of_forces):
warnings.warn('Phonopy.set_forces() is deprecated.Use Phonopy.forces attribute.', DeprecationWarning)
self.forces = sets_of_forces | def set_forces(self, sets_of_forces):
warnings.warn('Phonopy.set_forces() is deprecated.Use Phonopy.forces attribute.', DeprecationWarning)
self.forces = sets_of_forces<|docstring|>Set forces of supercells.<|endoftext|> |
c5f4ddcb7c8f6b4ef7d1d9cf5283d11a804a024cfa91301db1089da804221c6e | @property
def dynamical_matrix(self):
'Return DynamicalMatrix instance.\n\n This is not dynamical matrices but the instance of DynamicalMatrix\n class.\n\n '
return self._dynamical_matrix | Return DynamicalMatrix instance.
This is not dynamical matrices but the instance of DynamicalMatrix
class. | phonopy/api_phonopy.py | dynamical_matrix | MSimoncelli/phonopy | 127 | python | @property
def dynamical_matrix(self):
'Return DynamicalMatrix instance.\n\n This is not dynamical matrices but the instance of DynamicalMatrix\n class.\n\n '
return self._dynamical_matrix | @property
def dynamical_matrix(self):
'Return DynamicalMatrix instance.\n\n This is not dynamical matrices but the instance of DynamicalMatrix\n class.\n\n '
return self._dynamical_matrix<|docstring|>Return DynamicalMatrix instance.
This is not dynamical matrices but the instance of Dynami... |
b2988f4f595cb6c690e1cadba8b454755d9651429fc1e17e4b380995be2fbe7b | def get_dynamical_matrix(self):
'Return DynamicalMatrix instance.'
warnings.warn('Phonopy.get_dynamical_matrix() is deprecated.Use Phonopy.dynamical_matrix attribute.', DeprecationWarning)
return self.dynamical_matrix | Return DynamicalMatrix instance. | phonopy/api_phonopy.py | get_dynamical_matrix | MSimoncelli/phonopy | 127 | python | def get_dynamical_matrix(self):
warnings.warn('Phonopy.get_dynamical_matrix() is deprecated.Use Phonopy.dynamical_matrix attribute.', DeprecationWarning)
return self.dynamical_matrix | def get_dynamical_matrix(self):
warnings.warn('Phonopy.get_dynamical_matrix() is deprecated.Use Phonopy.dynamical_matrix attribute.', DeprecationWarning)
return self.dynamical_matrix<|docstring|>Return DynamicalMatrix instance.<|endoftext|> |
d29067cccaafc629b02d4908bdc758cdcf19f8898a2e9dd20143a43c3b70ad8b | @property
def nac_params(self):
"Getter and setter of parameters for non-analytical term correction.\n\n dict\n Parameters used for non-analytical term correction\n 'born': ndarray\n Born effective charges\n shape=(primitive cell atoms, 3, 3), dtype='double... | Getter and setter of parameters for non-analytical term correction.
dict
Parameters used for non-analytical term correction
'born': ndarray
Born effective charges
shape=(primitive cell atoms, 3, 3), dtype='double', order='C'
'factor': float
Unit conversion factor
'dielectric': n... | phonopy/api_phonopy.py | nac_params | MSimoncelli/phonopy | 127 | python | @property
def nac_params(self):
"Getter and setter of parameters for non-analytical term correction.\n\n dict\n Parameters used for non-analytical term correction\n 'born': ndarray\n Born effective charges\n shape=(primitive cell atoms, 3, 3), dtype='double... | @property
def nac_params(self):
"Getter and setter of parameters for non-analytical term correction.\n\n dict\n Parameters used for non-analytical term correction\n 'born': ndarray\n Born effective charges\n shape=(primitive cell atoms, 3, 3), dtype='double... |
3ec67dd85ba9d572aec3210259466f3831963cc4984c761dc7a201296e92a38d | def get_nac_params(self):
'Return parameters for non-analytical term correction.'
warnings.warn('Phonopy.get_nac_params() is deprecated.Use Phonopy.nac_params attribute.', DeprecationWarning)
return self.nac_params | Return parameters for non-analytical term correction. | phonopy/api_phonopy.py | get_nac_params | MSimoncelli/phonopy | 127 | python | def get_nac_params(self):
warnings.warn('Phonopy.get_nac_params() is deprecated.Use Phonopy.nac_params attribute.', DeprecationWarning)
return self.nac_params | def get_nac_params(self):
warnings.warn('Phonopy.get_nac_params() is deprecated.Use Phonopy.nac_params attribute.', DeprecationWarning)
return self.nac_params<|docstring|>Return parameters for non-analytical term correction.<|endoftext|> |
78f4d9ed94356ac912193aa62914c939f8b8b58e7842186a766951462b9d8d13 | def set_nac_params(self, nac_params):
'Set parameters for non-analytical term correction.'
warnings.warn('Phonopy.set_nac_params() is deprecated.Use Phonopy.nac_params attribute.', DeprecationWarning)
self.nac_params = nac_params | Set parameters for non-analytical term correction. | phonopy/api_phonopy.py | set_nac_params | MSimoncelli/phonopy | 127 | python | def set_nac_params(self, nac_params):
warnings.warn('Phonopy.set_nac_params() is deprecated.Use Phonopy.nac_params attribute.', DeprecationWarning)
self.nac_params = nac_params | def set_nac_params(self, nac_params):
warnings.warn('Phonopy.set_nac_params() is deprecated.Use Phonopy.nac_params attribute.', DeprecationWarning)
self.nac_params = nac_params<|docstring|>Set parameters for non-analytical term correction.<|endoftext|> |
c87225146516a440b24d5846d54e6a4eb18316c157323436a1fdbf74b82951fe | @property
def supercells_with_displacements(self):
'Return supercells with displacements.\n\n list of PhonopyAtoms\n Supercells with displacements generated by\n Phonopy.generate_displacements.\n\n '
if (self._displacement_dataset is None):
return None
else:
... | Return supercells with displacements.
list of PhonopyAtoms
Supercells with displacements generated by
Phonopy.generate_displacements. | phonopy/api_phonopy.py | supercells_with_displacements | MSimoncelli/phonopy | 127 | python | @property
def supercells_with_displacements(self):
'Return supercells with displacements.\n\n list of PhonopyAtoms\n Supercells with displacements generated by\n Phonopy.generate_displacements.\n\n '
if (self._displacement_dataset is None):
return None
else:
... | @property
def supercells_with_displacements(self):
'Return supercells with displacements.\n\n list of PhonopyAtoms\n Supercells with displacements generated by\n Phonopy.generate_displacements.\n\n '
if (self._displacement_dataset is None):
return None
else:
... |
49dde9ab7a4d5d847e590ae0bbc2078df5c05c9c2a7f55c57456d86840ee6745 | def get_supercells_with_displacements(self):
'Return supercells with displacements.'
warnings.warn('Phonopy.get_supercells_with_displacements() is deprecated.Use Phonopy.supercells_with_displacements attribute.', DeprecationWarning)
return self.supercells_with_displacements | Return supercells with displacements. | phonopy/api_phonopy.py | get_supercells_with_displacements | MSimoncelli/phonopy | 127 | python | def get_supercells_with_displacements(self):
warnings.warn('Phonopy.get_supercells_with_displacements() is deprecated.Use Phonopy.supercells_with_displacements attribute.', DeprecationWarning)
return self.supercells_with_displacements | def get_supercells_with_displacements(self):
warnings.warn('Phonopy.get_supercells_with_displacements() is deprecated.Use Phonopy.supercells_with_displacements attribute.', DeprecationWarning)
return self.supercells_with_displacements<|docstring|>Return supercells with displacements.<|endoftext|> |
649403a66fabe7626cd434935404982fb5577cf65353547b4015410ea7ca6150 | @property
def mesh_numbers(self):
'Return sampling mesh numbers in reciprocal space.'
if (self._mesh is None):
return None
else:
return self._mesh.mesh_numbers | Return sampling mesh numbers in reciprocal space. | phonopy/api_phonopy.py | mesh_numbers | MSimoncelli/phonopy | 127 | python | @property
def mesh_numbers(self):
if (self._mesh is None):
return None
else:
return self._mesh.mesh_numbers | @property
def mesh_numbers(self):
if (self._mesh is None):
return None
else:
return self._mesh.mesh_numbers<|docstring|>Return sampling mesh numbers in reciprocal space.<|endoftext|> |
5278b9092db4ce133a24b2aa378459c176831223844df27b9ef62071844f4ee8 | @property
def qpoints(self):
'Return QpointsPhonon instance.'
return self._qpoints | Return QpointsPhonon instance. | phonopy/api_phonopy.py | qpoints | MSimoncelli/phonopy | 127 | python | @property
def qpoints(self):
return self._qpoints | @property
def qpoints(self):
return self._qpoints<|docstring|>Return QpointsPhonon instance.<|endoftext|> |
8ab3fd5f0a435d62078cb9b2fdc632bc69bdae6deef38911a4dc040ec3afce5c | @property
def band_structure(self):
'Return BandStructure instance.'
return self._band_structure | Return BandStructure instance. | phonopy/api_phonopy.py | band_structure | MSimoncelli/phonopy | 127 | python | @property
def band_structure(self):
return self._band_structure | @property
def band_structure(self):
return self._band_structure<|docstring|>Return BandStructure instance.<|endoftext|> |
09d9ea2d47984574f36d78b283ec2b402c0ae8b0d7f50a8a1136f3606255b898 | @property
def group_velocity(self):
'Return GroupVelocity instance.'
return self._group_velocity | Return GroupVelocity instance. | phonopy/api_phonopy.py | group_velocity | MSimoncelli/phonopy | 127 | python | @property
def group_velocity(self):
return self._group_velocity | @property
def group_velocity(self):
return self._group_velocity<|docstring|>Return GroupVelocity instance.<|endoftext|> |
e6514f463e9297c02c47da31c2f870c6be6f6265548528c61b56dafeeb6650ea | @property
def mesh(self):
'Return Mesh or IterMesh instance.'
return self._mesh | Return Mesh or IterMesh instance. | phonopy/api_phonopy.py | mesh | MSimoncelli/phonopy | 127 | python | @property
def mesh(self):
return self._mesh | @property
def mesh(self):
return self._mesh<|docstring|>Return Mesh or IterMesh instance.<|endoftext|> |
77926e372e9496d8719e175071d9f675d7a07d7981ace3ca294611f8f95b3595 | @property
def random_displacements(self):
'Return RandomDisplacements instance.'
return self._random_displacements | Return RandomDisplacements instance. | phonopy/api_phonopy.py | random_displacements | MSimoncelli/phonopy | 127 | python | @property
def random_displacements(self):
return self._random_displacements | @property
def random_displacements(self):
return self._random_displacements<|docstring|>Return RandomDisplacements instance.<|endoftext|> |
c860f4d11c3211602a4a0ca3d0b4aaa7c5093b60be6dc2b5ed0ec4ce4174a255 | @property
def dynamic_structure_factor(self):
'Return DynamicStructureFactor instance.'
return self._dynamic_structure_factor | Return DynamicStructureFactor instance. | phonopy/api_phonopy.py | dynamic_structure_factor | MSimoncelli/phonopy | 127 | python | @property
def dynamic_structure_factor(self):
return self._dynamic_structure_factor | @property
def dynamic_structure_factor(self):
return self._dynamic_structure_factor<|docstring|>Return DynamicStructureFactor instance.<|endoftext|> |
43ccb7b2c31f02c844ed3b9b3d7b037d5342b90ac5a206847653f305c425ea9d | @property
def thermal_properties(self):
'Return ThermalProperties instance.'
return self._thermal_properties | Return ThermalProperties instance. | phonopy/api_phonopy.py | thermal_properties | MSimoncelli/phonopy | 127 | python | @property
def thermal_properties(self):
return self._thermal_properties | @property
def thermal_properties(self):
return self._thermal_properties<|docstring|>Return ThermalProperties instance.<|endoftext|> |
0456cde5e8f736244e06db8626f08ca9751cd7f0fc7d20b2d9236d3dbc8aa260 | @property
def thermal_displacements(self):
'Return ThermalDisplacements instance.'
return self._thermal_displacements | Return ThermalDisplacements instance. | phonopy/api_phonopy.py | thermal_displacements | MSimoncelli/phonopy | 127 | python | @property
def thermal_displacements(self):
return self._thermal_displacements | @property
def thermal_displacements(self):
return self._thermal_displacements<|docstring|>Return ThermalDisplacements instance.<|endoftext|> |
099d5e895bb4439b02bd7e7f27e589ca4f0d57e5e3a54728336d2eb95f784033 | @property
def thermal_displacement_matrices(self):
'Return ThermalDisplacementMatrices instance.'
return self._thermal_displacement_matrices | Return ThermalDisplacementMatrices instance. | phonopy/api_phonopy.py | thermal_displacement_matrices | MSimoncelli/phonopy | 127 | python | @property
def thermal_displacement_matrices(self):
return self._thermal_displacement_matrices | @property
def thermal_displacement_matrices(self):
return self._thermal_displacement_matrices<|docstring|>Return ThermalDisplacementMatrices instance.<|endoftext|> |
3bb0676b6912b88ddb7d7b8f521e1313003951ded8bc6e24b808df02055cc19b | @property
def irreps(self):
'Return IrReps instance.'
return self._irreps | Return IrReps instance. | phonopy/api_phonopy.py | irreps | MSimoncelli/phonopy | 127 | python | @property
def irreps(self):
return self._irreps | @property
def irreps(self):
return self._irreps<|docstring|>Return IrReps instance.<|endoftext|> |
325f4a8aa8985dfe32a74a22d90da4e10fbefd6c4b8dc91118b52c56ef654a6b | @property
def moment(self):
'Return PhononMoment instance.'
return self._moment | Return PhononMoment instance. | phonopy/api_phonopy.py | moment | MSimoncelli/phonopy | 127 | python | @property
def moment(self):
return self._moment | @property
def moment(self):
return self._moment<|docstring|>Return PhononMoment instance.<|endoftext|> |
d9813dd37b2ff4ebfac71109f4b94a42190b8fb66ad3f9e9dfecb2b23aa50255 | @property
def total_dos(self):
'Return TotalDos instance.'
return self._total_dos | Return TotalDos instance. | phonopy/api_phonopy.py | total_dos | MSimoncelli/phonopy | 127 | python | @property
def total_dos(self):
return self._total_dos | @property
def total_dos(self):
return self._total_dos<|docstring|>Return TotalDos instance.<|endoftext|> |
12caec626edf4e3de60d6c7414fe5a52c511495991e200cc2b6db444727d60a8 | @property
def partial_dos(self):
'Return PartialDos instance.'
warnings.warn('Phonopy.partial_dos is deprecated.Use Phonopy.projected_dos.', DeprecationWarning)
return self.projected_dos | Return PartialDos instance. | phonopy/api_phonopy.py | partial_dos | MSimoncelli/phonopy | 127 | python | @property
def partial_dos(self):
warnings.warn('Phonopy.partial_dos is deprecated.Use Phonopy.projected_dos.', DeprecationWarning)
return self.projected_dos | @property
def partial_dos(self):
warnings.warn('Phonopy.partial_dos is deprecated.Use Phonopy.projected_dos.', DeprecationWarning)
return self.projected_dos<|docstring|>Return PartialDos instance.<|endoftext|> |
fe9db3131826d97365089438eed0c6c83e990299a0b2bb616f93053d847d1e60 | @property
def projected_dos(self):
'Return PartialDos instance.'
return self._pdos | Return PartialDos instance. | phonopy/api_phonopy.py | projected_dos | MSimoncelli/phonopy | 127 | python | @property
def projected_dos(self):
return self._pdos | @property
def projected_dos(self):
return self._pdos<|docstring|>Return PartialDos instance.<|endoftext|> |
cc3242d3751967db82fbef48a859b866e2b77efaadf045c50db35371098e36bb | @property
def masses(self):
'Getter and setter of masses of primitive cell atoms.'
return self._primitive.masses | Getter and setter of masses of primitive cell atoms. | phonopy/api_phonopy.py | masses | MSimoncelli/phonopy | 127 | python | @property
def masses(self):
return self._primitive.masses | @property
def masses(self):
return self._primitive.masses<|docstring|>Getter and setter of masses of primitive cell atoms.<|endoftext|> |
1f5c7c05fd7e8d7b84c1c346310f4ca1844666f4f620d7034156f8307ed4ad29 | def set_masses(self, masses):
'Set masses of primitive cell atoms.'
self.masses = masses | Set masses of primitive cell atoms. | phonopy/api_phonopy.py | set_masses | MSimoncelli/phonopy | 127 | python | def set_masses(self, masses):
self.masses = masses | def set_masses(self, masses):
self.masses = masses<|docstring|>Set masses of primitive cell atoms.<|endoftext|> |
de616728c5a4cc117a650203fa69733e8c9bad3c1d0c16929139265cc823c530 | def generate_displacements(self, distance=0.01, is_plusminus='auto', is_diagonal=True, is_trigonal=False, number_of_snapshots=None, random_seed=None, temperature=None, cutoff_frequency=None):
"Generate displacement dataset.\n\n There are two modes, finite difference method with systematic\n displaceme... | Generate displacement dataset.
There are two modes, finite difference method with systematic
displacements and fitting approach between arbitrary displacements and
their forces. The default approach is the finite difference method that
is built-in phonopy. The fitting approach requires external force
constant calculat... | phonopy/api_phonopy.py | generate_displacements | MSimoncelli/phonopy | 127 | python | def generate_displacements(self, distance=0.01, is_plusminus='auto', is_diagonal=True, is_trigonal=False, number_of_snapshots=None, random_seed=None, temperature=None, cutoff_frequency=None):
"Generate displacement dataset.\n\n There are two modes, finite difference method with systematic\n displaceme... | def generate_displacements(self, distance=0.01, is_plusminus='auto', is_diagonal=True, is_trigonal=False, number_of_snapshots=None, random_seed=None, temperature=None, cutoff_frequency=None):
"Generate displacement dataset.\n\n There are two modes, finite difference method with systematic\n displaceme... |
5ac8a4e3301cc333c78f40a72eb08f597072fd12764370eab44a351393ee2634 | def produce_force_constants(self, forces=None, calculate_full_force_constants=True, fc_calculator=None, fc_calculator_options=None, show_drift=True):
"Compute supercell force constants from forces-displacements dataset.\n\n Supercell force constants are computed from forces and displacements.\n As the... | Compute supercell force constants from forces-displacements dataset.
Supercell force constants are computed from forces and displacements.
As the default behaviour, those stored in dataset are used. But
with setting ``forces``, this set of forces and the set of
displacements stored in the dataset are used for the comp... | phonopy/api_phonopy.py | produce_force_constants | MSimoncelli/phonopy | 127 | python | def produce_force_constants(self, forces=None, calculate_full_force_constants=True, fc_calculator=None, fc_calculator_options=None, show_drift=True):
"Compute supercell force constants from forces-displacements dataset.\n\n Supercell force constants are computed from forces and displacements.\n As the... | def produce_force_constants(self, forces=None, calculate_full_force_constants=True, fc_calculator=None, fc_calculator_options=None, show_drift=True):
"Compute supercell force constants from forces-displacements dataset.\n\n Supercell force constants are computed from forces and displacements.\n As the... |
df98939c2d0be483cd086ae2e4ccc294faa16bebc477c5aa95a8f77f126c3609 | def symmetrize_force_constants(self, level=1, show_drift=True):
'Symmetrize force constants.\n\n This applies translational and permutation symmetries successfully,\n but not simultaneously.\n\n Parameters\n ----------\n level : int, optional\n Application of translatio... | Symmetrize force constants.
This applies translational and permutation symmetries successfully,
but not simultaneously.
Parameters
----------
level : int, optional
Application of translational and permulation symmetries is
repeated by this number. Default is 1.
show_drift : bool, optioanl
Drift forces are... | phonopy/api_phonopy.py | symmetrize_force_constants | MSimoncelli/phonopy | 127 | python | def symmetrize_force_constants(self, level=1, show_drift=True):
'Symmetrize force constants.\n\n This applies translational and permutation symmetries successfully,\n but not simultaneously.\n\n Parameters\n ----------\n level : int, optional\n Application of translatio... | def symmetrize_force_constants(self, level=1, show_drift=True):
'Symmetrize force constants.\n\n This applies translational and permutation symmetries successfully,\n but not simultaneously.\n\n Parameters\n ----------\n level : int, optional\n Application of translatio... |
27eb5232224407758e4768c8b675e516403538a304ac810c98b11eb4e1dd9ed7 | def symmetrize_force_constants_by_space_group(self, show_drift=True):
'Symmetrize force constants using space group operations.\n\n Space group operations except for pure translations are applied\n to force constants.\n\n Parameters\n ----------\n show_drift : bool, optioanl\n ... | Symmetrize force constants using space group operations.
Space group operations except for pure translations are applied
to force constants.
Parameters
----------
show_drift : bool, optioanl
Drift forces are displayed when True. Default is True. | phonopy/api_phonopy.py | symmetrize_force_constants_by_space_group | MSimoncelli/phonopy | 127 | python | def symmetrize_force_constants_by_space_group(self, show_drift=True):
'Symmetrize force constants using space group operations.\n\n Space group operations except for pure translations are applied\n to force constants.\n\n Parameters\n ----------\n show_drift : bool, optioanl\n ... | def symmetrize_force_constants_by_space_group(self, show_drift=True):
'Symmetrize force constants using space group operations.\n\n Space group operations except for pure translations are applied\n to force constants.\n\n Parameters\n ----------\n show_drift : bool, optioanl\n ... |
7bfd0ced0f726b1d373f3d1c6329a23455e8e9c8c66f9b6ce6d5f0968da1fa71 | def get_dynamical_matrix_at_q(self, q):
'Calculate dynamical matrix at a given q-point.\n\n Parameters\n ----------\n q: array_like\n A q-vector.\n shape=(3,), dtype=\'double\'\n\n Returns\n -------\n dynamical_matrix: ndarray\n Dynamical ma... | Calculate dynamical matrix at a given q-point.
Parameters
----------
q: array_like
A q-vector.
shape=(3,), dtype='double'
Returns
-------
dynamical_matrix: ndarray
Dynamical matrix.
shape=(bands, bands)
dtype=complex of "c%d" % (np.dtype('double').itemsize * 2)
order='C' | phonopy/api_phonopy.py | get_dynamical_matrix_at_q | MSimoncelli/phonopy | 127 | python | def get_dynamical_matrix_at_q(self, q):
'Calculate dynamical matrix at a given q-point.\n\n Parameters\n ----------\n q: array_like\n A q-vector.\n shape=(3,), dtype=\'double\'\n\n Returns\n -------\n dynamical_matrix: ndarray\n Dynamical ma... | def get_dynamical_matrix_at_q(self, q):
'Calculate dynamical matrix at a given q-point.\n\n Parameters\n ----------\n q: array_like\n A q-vector.\n shape=(3,), dtype=\'double\'\n\n Returns\n -------\n dynamical_matrix: ndarray\n Dynamical ma... |
ca588108f7d864bb4a9fe76668fc76a79eac805a23175106d2cf6094036396e3 | def get_frequencies(self, q):
"Calculate phonon frequencies at a given q-point.\n\n Parameters\n ----------\n q: array_like\n A q-vector.\n shape=(3,), dtype='double'\n\n Returns\n -------\n frequencies: ndarray\n Phonon frequencies. Imagina... | Calculate phonon frequencies at a given q-point.
Parameters
----------
q: array_like
A q-vector.
shape=(3,), dtype='double'
Returns
-------
frequencies: ndarray
Phonon frequencies. Imaginary frequenies are represented by
negative real numbers.
shape=(bands, ), dtype='double' | phonopy/api_phonopy.py | get_frequencies | MSimoncelli/phonopy | 127 | python | def get_frequencies(self, q):
"Calculate phonon frequencies at a given q-point.\n\n Parameters\n ----------\n q: array_like\n A q-vector.\n shape=(3,), dtype='double'\n\n Returns\n -------\n frequencies: ndarray\n Phonon frequencies. Imagina... | def get_frequencies(self, q):
"Calculate phonon frequencies at a given q-point.\n\n Parameters\n ----------\n q: array_like\n A q-vector.\n shape=(3,), dtype='double'\n\n Returns\n -------\n frequencies: ndarray\n Phonon frequencies. Imagina... |
d8c2515e26fe005f0b872b8810f68d69f8bc4258f47d4567cfea9da594b2ee27 | def get_frequencies_with_eigenvectors(self, q):
'Calculate phonon frequencies and eigenvectors at a given q-point.\n\n Parameters\n ----------\n q: array_like\n A q-vector.\n shape=(3,)\n\n Returns\n -------\n (frequencies, eigenvectors)\n\n fre... | Calculate phonon frequencies and eigenvectors at a given q-point.
Parameters
----------
q: array_like
A q-vector.
shape=(3,)
Returns
-------
(frequencies, eigenvectors)
frequencies: ndarray
Phonon frequencies. Imaginary frequenies are represented by
negative real numbers.
shape=(bands, ), dtype='... | phonopy/api_phonopy.py | get_frequencies_with_eigenvectors | MSimoncelli/phonopy | 127 | python | def get_frequencies_with_eigenvectors(self, q):
'Calculate phonon frequencies and eigenvectors at a given q-point.\n\n Parameters\n ----------\n q: array_like\n A q-vector.\n shape=(3,)\n\n Returns\n -------\n (frequencies, eigenvectors)\n\n fre... | def get_frequencies_with_eigenvectors(self, q):
'Calculate phonon frequencies and eigenvectors at a given q-point.\n\n Parameters\n ----------\n q: array_like\n A q-vector.\n shape=(3,)\n\n Returns\n -------\n (frequencies, eigenvectors)\n\n fre... |
98ef61a3fb95e7df94edf652fba4ff40af1537c026f8e6a57b7a1ea83a4b833c | def run_band_structure(self, paths, with_eigenvectors=False, with_group_velocities=False, is_band_connection=False, path_connections=None, labels=None, is_legacy_plot=False):
'Run phonon band structure calculation.\n\n Parameters\n ----------\n paths : List of array_like\n Sets of qp... | Run phonon band structure calculation.
Parameters
----------
paths : List of array_like
Sets of qpoints that can be passed to phonopy.set_band_structure().
Numbers of qpoints can be different.
shape of each array_like : (qpoints, 3)
with_eigenvectors : bool, optional
Flag whether eigenvectors are calcu... | phonopy/api_phonopy.py | run_band_structure | MSimoncelli/phonopy | 127 | python | def run_band_structure(self, paths, with_eigenvectors=False, with_group_velocities=False, is_band_connection=False, path_connections=None, labels=None, is_legacy_plot=False):
'Run phonon band structure calculation.\n\n Parameters\n ----------\n paths : List of array_like\n Sets of qp... | def run_band_structure(self, paths, with_eigenvectors=False, with_group_velocities=False, is_band_connection=False, path_connections=None, labels=None, is_legacy_plot=False):
'Run phonon band structure calculation.\n\n Parameters\n ----------\n paths : List of array_like\n Sets of qp... |
b166b2422487564e1f4d53ef1fe6f145d30ced4ed0111c7706524f97d9709449 | def set_band_structure(self, bands, is_eigenvectors=False, is_band_connection=False, path_connections=None, labels=None, is_legacy_plot=False):
'Calculate phonon band structure.'
warnings.warn('Phonopy.set_band_structure() is deprecated. Use Phonopy.run_band_structure().', DeprecationWarning)
if (self._grou... | Calculate phonon band structure. | phonopy/api_phonopy.py | set_band_structure | MSimoncelli/phonopy | 127 | python | def set_band_structure(self, bands, is_eigenvectors=False, is_band_connection=False, path_connections=None, labels=None, is_legacy_plot=False):
warnings.warn('Phonopy.set_band_structure() is deprecated. Use Phonopy.run_band_structure().', DeprecationWarning)
if (self._group_velocity is None):
with_... | def set_band_structure(self, bands, is_eigenvectors=False, is_band_connection=False, path_connections=None, labels=None, is_legacy_plot=False):
warnings.warn('Phonopy.set_band_structure() is deprecated. Use Phonopy.run_band_structure().', DeprecationWarning)
if (self._group_velocity is None):
with_... |
08fad01e3086ce415f6cabb49e759b6b3d93090b6e73e06499a7d7e48d49bfe3 | def get_band_structure_dict(self):
'Return calculated band structures.\n\n Returns\n -------\n dict\n keys: qpoints, distances, frequencies, eigenvectors, and\n group_velocities\n Each dict value is a list containing properties on number of paths.\n ... | Return calculated band structures.
Returns
-------
dict
keys: qpoints, distances, frequencies, eigenvectors, and
group_velocities
Each dict value is a list containing properties on number of paths.
The number of q-points on one path can be different from that on
the other path. Each set of pr... | phonopy/api_phonopy.py | get_band_structure_dict | MSimoncelli/phonopy | 127 | python | def get_band_structure_dict(self):
'Return calculated band structures.\n\n Returns\n -------\n dict\n keys: qpoints, distances, frequencies, eigenvectors, and\n group_velocities\n Each dict value is a list containing properties on number of paths.\n ... | def get_band_structure_dict(self):
'Return calculated band structures.\n\n Returns\n -------\n dict\n keys: qpoints, distances, frequencies, eigenvectors, and\n group_velocities\n Each dict value is a list containing properties on number of paths.\n ... |
b4da27d1805061c93e6f273c4a94a7980f3a7ae7984b6be6ae2622b67d07b48a | def get_band_structure(self):
'Return calculated band structures.\n\n Returns\n -------\n (q-points, distances, frequencies, eigenvectors)\n\n Each tuple element is a list containing properties on number of paths.\n The number of q-points on one path can be different from that on ... | Return calculated band structures.
Returns
-------
(q-points, distances, frequencies, eigenvectors)
Each tuple element is a list containing properties on number of paths.
The number of q-points on one path can be different from that on the
other path. Each set of properties on a path is ndarray and is
explained as be... | phonopy/api_phonopy.py | get_band_structure | MSimoncelli/phonopy | 127 | python | def get_band_structure(self):
'Return calculated band structures.\n\n Returns\n -------\n (q-points, distances, frequencies, eigenvectors)\n\n Each tuple element is a list containing properties on number of paths.\n The number of q-points on one path can be different from that on ... | def get_band_structure(self):
'Return calculated band structures.\n\n Returns\n -------\n (q-points, distances, frequencies, eigenvectors)\n\n Each tuple element is a list containing properties on number of paths.\n The number of q-points on one path can be different from that on ... |
aed7ef2e4cabb9858baedc17ee70acea651971c6cb8ef97c3cd3b7342b1fbae7 | def auto_band_structure(self, npoints=101, with_eigenvectors=False, with_group_velocities=False, plot=False, write_yaml=False, filename='band.yaml'):
'Conveniently calculate and draw band structure.\n\n Parameters\n ----------\n See docstring of ``Phonopy.run_band_structure`` for the parameters... | Conveniently calculate and draw band structure.
Parameters
----------
See docstring of ``Phonopy.run_band_structure`` for the parameters of
``with_eigenvectors`` (default is False) and ``with_group_velocities``
(default is False).
npoints : int, optional
Number of q-points in each segment of band struture paths.
... | phonopy/api_phonopy.py | auto_band_structure | MSimoncelli/phonopy | 127 | python | def auto_band_structure(self, npoints=101, with_eigenvectors=False, with_group_velocities=False, plot=False, write_yaml=False, filename='band.yaml'):
'Conveniently calculate and draw band structure.\n\n Parameters\n ----------\n See docstring of ``Phonopy.run_band_structure`` for the parameters... | def auto_band_structure(self, npoints=101, with_eigenvectors=False, with_group_velocities=False, plot=False, write_yaml=False, filename='band.yaml'):
'Conveniently calculate and draw band structure.\n\n Parameters\n ----------\n See docstring of ``Phonopy.run_band_structure`` for the parameters... |
4ac76182c054fcf51e7afabd7ed867191d56b3c823cc69b277ef6260c62e4117 | def plot_band_structure(self):
'Plot calculated band structure.\n\n Returns\n -------\n matplotlib.pyplot.\n\n '
import matplotlib.pyplot as plt
if (self._band_structure is None):
msg = 'run_band_structure has to be done.'
raise RuntimeError(msg)
if self._band... | Plot calculated band structure.
Returns
-------
matplotlib.pyplot. | phonopy/api_phonopy.py | plot_band_structure | MSimoncelli/phonopy | 127 | python | def plot_band_structure(self):
'Plot calculated band structure.\n\n Returns\n -------\n matplotlib.pyplot.\n\n '
import matplotlib.pyplot as plt
if (self._band_structure is None):
msg = 'run_band_structure has to be done.'
raise RuntimeError(msg)
if self._band... | def plot_band_structure(self):
'Plot calculated band structure.\n\n Returns\n -------\n matplotlib.pyplot.\n\n '
import matplotlib.pyplot as plt
if (self._band_structure is None):
msg = 'run_band_structure has to be done.'
raise RuntimeError(msg)
if self._band... |
310a63851998af312ad37a8b581074c7a49640138b2ab925739cb3a43d55150b | def write_hdf5_band_structure(self, comment=None, filename='band.hdf5'):
'Write band structure in hdf5 format.\n\n Parameters\n ----------\n comment : dict, optional\n Items are stored in hdf5 file in the way of key-value pair.\n filename : str, optional\n Default i... | Write band structure in hdf5 format.
Parameters
----------
comment : dict, optional
Items are stored in hdf5 file in the way of key-value pair.
filename : str, optional
Default is ``band.hdf5``. | phonopy/api_phonopy.py | write_hdf5_band_structure | MSimoncelli/phonopy | 127 | python | def write_hdf5_band_structure(self, comment=None, filename='band.hdf5'):
'Write band structure in hdf5 format.\n\n Parameters\n ----------\n comment : dict, optional\n Items are stored in hdf5 file in the way of key-value pair.\n filename : str, optional\n Default i... | def write_hdf5_band_structure(self, comment=None, filename='band.hdf5'):
'Write band structure in hdf5 format.\n\n Parameters\n ----------\n comment : dict, optional\n Items are stored in hdf5 file in the way of key-value pair.\n filename : str, optional\n Default i... |
f781d9ac24fa0eb5dc0ee77b74c5905fb5225f1910d400420ebab57e1688627f | def write_yaml_band_structure(self, comment=None, filename=None, compression=None):
"Write band structure in yaml.\n\n Parameters\n ----------\n comment : dict\n Data structure dumped in YAML and the dumped YAML text is put\n at the beggining of the file.\n filename... | Write band structure in yaml.
Parameters
----------
comment : dict
Data structure dumped in YAML and the dumped YAML text is put
at the beggining of the file.
filename : str
Default filename is 'band.yaml' when compression=None.
With compression, an extention of filename is added such as
'band.yaml... | phonopy/api_phonopy.py | write_yaml_band_structure | MSimoncelli/phonopy | 127 | python | def write_yaml_band_structure(self, comment=None, filename=None, compression=None):
"Write band structure in yaml.\n\n Parameters\n ----------\n comment : dict\n Data structure dumped in YAML and the dumped YAML text is put\n at the beggining of the file.\n filename... | def write_yaml_band_structure(self, comment=None, filename=None, compression=None):
"Write band structure in yaml.\n\n Parameters\n ----------\n comment : dict\n Data structure dumped in YAML and the dumped YAML text is put\n at the beggining of the file.\n filename... |
695fd0fdc61d4e47b7a2bf61f3202ea9f277144a6c05f1722440b665272022dc | def init_mesh(self, mesh=100.0, shift=None, is_time_reversal=True, is_mesh_symmetry=True, with_eigenvectors=False, with_group_velocities=False, is_gamma_center=False, use_iter_mesh=False):
"Initialize mesh sampling phonon calculation without starting to run.\n\n Phonon calculation starts explicitly with call... | Initialize mesh sampling phonon calculation without starting to run.
Phonon calculation starts explicitly with calling Mesh.run() or
implicitly with accessing getters of Mesh instance, e.g.,
Mesh.frequencies.
Parameters
----------
mesh: array_like or float, optional
Mesh numbers along a, b, c axes when array_like... | phonopy/api_phonopy.py | init_mesh | MSimoncelli/phonopy | 127 | python | def init_mesh(self, mesh=100.0, shift=None, is_time_reversal=True, is_mesh_symmetry=True, with_eigenvectors=False, with_group_velocities=False, is_gamma_center=False, use_iter_mesh=False):
"Initialize mesh sampling phonon calculation without starting to run.\n\n Phonon calculation starts explicitly with call... | def init_mesh(self, mesh=100.0, shift=None, is_time_reversal=True, is_mesh_symmetry=True, with_eigenvectors=False, with_group_velocities=False, is_gamma_center=False, use_iter_mesh=False):
"Initialize mesh sampling phonon calculation without starting to run.\n\n Phonon calculation starts explicitly with call... |
ab11229207d567e50110d7391bda98170ba624de0a3665aace4de6ef5a119355 | def run_mesh(self, mesh=100.0, shift=None, is_time_reversal=True, is_mesh_symmetry=True, with_eigenvectors=False, with_group_velocities=False, is_gamma_center=False):
'Run mesh sampling phonon calculation.\n\n See the parameter details in Phonopy.init_mesh.\n\n '
self.init_mesh(mesh=mesh, shift=sh... | Run mesh sampling phonon calculation.
See the parameter details in Phonopy.init_mesh. | phonopy/api_phonopy.py | run_mesh | MSimoncelli/phonopy | 127 | python | def run_mesh(self, mesh=100.0, shift=None, is_time_reversal=True, is_mesh_symmetry=True, with_eigenvectors=False, with_group_velocities=False, is_gamma_center=False):
'Run mesh sampling phonon calculation.\n\n See the parameter details in Phonopy.init_mesh.\n\n '
self.init_mesh(mesh=mesh, shift=sh... | def run_mesh(self, mesh=100.0, shift=None, is_time_reversal=True, is_mesh_symmetry=True, with_eigenvectors=False, with_group_velocities=False, is_gamma_center=False):
'Run mesh sampling phonon calculation.\n\n See the parameter details in Phonopy.init_mesh.\n\n '
self.init_mesh(mesh=mesh, shift=sh... |
096e3ac546e25d2e3f8e69d395bcfa9125ab3661237d29e9effa0b44ca1f5735 | def set_mesh(self, mesh, shift=None, is_time_reversal=True, is_mesh_symmetry=True, is_eigenvectors=False, is_gamma_center=False, run_immediately=True):
"Run or initialize phonon calculations on sampling mesh grids.\n\n Parameters\n ----------\n mesh: array_like\n Mesh numbers along a... | Run or initialize phonon calculations on sampling mesh grids.
Parameters
----------
mesh: array_like
Mesh numbers along a, b, c axes.
dtype='intc'
shape=(3,)
shift: array_like, optional, default None (no shift)
Mesh shifts along a*, b*, c* axes with respect to neighboring grid
points from the origi... | phonopy/api_phonopy.py | set_mesh | MSimoncelli/phonopy | 127 | python | def set_mesh(self, mesh, shift=None, is_time_reversal=True, is_mesh_symmetry=True, is_eigenvectors=False, is_gamma_center=False, run_immediately=True):
"Run or initialize phonon calculations on sampling mesh grids.\n\n Parameters\n ----------\n mesh: array_like\n Mesh numbers along a... | def set_mesh(self, mesh, shift=None, is_time_reversal=True, is_mesh_symmetry=True, is_eigenvectors=False, is_gamma_center=False, run_immediately=True):
"Run or initialize phonon calculations on sampling mesh grids.\n\n Parameters\n ----------\n mesh: array_like\n Mesh numbers along a... |
9f7c6f1af9946447dea9208386ed00ddc712d19597ed7d7402be527cf7f538d5 | def get_mesh_dict(self):
'Return phonon properties calculated by mesh sampling.\n\n Returns\n -------\n dict\n keys: qpoints, weights, frequencies, eigenvectors, and\n group_velocities\n\n Each value for the corresponding key is explained as below.\n\n ... | Return phonon properties calculated by mesh sampling.
Returns
-------
dict
keys: qpoints, weights, frequencies, eigenvectors, and
group_velocities
Each value for the corresponding key is explained as below.
qpoints: ndarray
q-points in reduced coordinates of reciprocal lattice
d... | phonopy/api_phonopy.py | get_mesh_dict | MSimoncelli/phonopy | 127 | python | def get_mesh_dict(self):
'Return phonon properties calculated by mesh sampling.\n\n Returns\n -------\n dict\n keys: qpoints, weights, frequencies, eigenvectors, and\n group_velocities\n\n Each value for the corresponding key is explained as below.\n\n ... | def get_mesh_dict(self):
'Return phonon properties calculated by mesh sampling.\n\n Returns\n -------\n dict\n keys: qpoints, weights, frequencies, eigenvectors, and\n group_velocities\n\n Each value for the corresponding key is explained as below.\n\n ... |
72bfaaf6569380f887fd474e2d8f6e294187f938ca23c3762e00e8e0ecda3f9a | def get_mesh(self):
'Return phonon properties calculated by mesh sampling.'
warnings.warn('Phonopy.get_mesh() is deprecated. Use Phonopy.get_mesh_dict().', DeprecationWarning)
if (self._mesh is None):
msg = 'run_mesh has to be done.'
raise RuntimeError(msg)
mesh_dict = self.get_mesh_dict... | Return phonon properties calculated by mesh sampling. | phonopy/api_phonopy.py | get_mesh | MSimoncelli/phonopy | 127 | python | def get_mesh(self):
warnings.warn('Phonopy.get_mesh() is deprecated. Use Phonopy.get_mesh_dict().', DeprecationWarning)
if (self._mesh is None):
msg = 'run_mesh has to be done.'
raise RuntimeError(msg)
mesh_dict = self.get_mesh_dict()
return (mesh_dict['qpoints'], mesh_dict['weights... | def get_mesh(self):
warnings.warn('Phonopy.get_mesh() is deprecated. Use Phonopy.get_mesh_dict().', DeprecationWarning)
if (self._mesh is None):
msg = 'run_mesh has to be done.'
raise RuntimeError(msg)
mesh_dict = self.get_mesh_dict()
return (mesh_dict['qpoints'], mesh_dict['weights... |
007fcee16120297a9878143f25cd3480939c2deb9f61136c798cfd326acee9e6 | def get_mesh_grid_info(self):
'Return grid point information of mesh sampling.'
warnings.warn('Phonopy.get_mesh_grid_info() is deprecated. Use attributes of phonon.mesh instance.', DeprecationWarning)
if (self._mesh is None):
msg = 'run_mesh has to be done.'
raise RuntimeError(msg)
retur... | Return grid point information of mesh sampling. | phonopy/api_phonopy.py | get_mesh_grid_info | MSimoncelli/phonopy | 127 | python | def get_mesh_grid_info(self):
warnings.warn('Phonopy.get_mesh_grid_info() is deprecated. Use attributes of phonon.mesh instance.', DeprecationWarning)
if (self._mesh is None):
msg = 'run_mesh has to be done.'
raise RuntimeError(msg)
return (self._mesh.grid_address, self._mesh.ir_grid_po... | def get_mesh_grid_info(self):
warnings.warn('Phonopy.get_mesh_grid_info() is deprecated. Use attributes of phonon.mesh instance.', DeprecationWarning)
if (self._mesh is None):
msg = 'run_mesh has to be done.'
raise RuntimeError(msg)
return (self._mesh.grid_address, self._mesh.ir_grid_po... |
ae2218623baf780b196df1dc4f92d922fca47532d76983ff5fd116d7587c3672 | def write_hdf5_mesh(self):
'Write mesh calculation results in hdf5 format.'
self._mesh.write_hdf5() | Write mesh calculation results in hdf5 format. | phonopy/api_phonopy.py | write_hdf5_mesh | MSimoncelli/phonopy | 127 | python | def write_hdf5_mesh(self):
self._mesh.write_hdf5() | def write_hdf5_mesh(self):
self._mesh.write_hdf5()<|docstring|>Write mesh calculation results in hdf5 format.<|endoftext|> |
a2d0fffb6a3b01e5304cca5f30390abed91a4e2251381634bb0979edb3fb9eab | def write_yaml_mesh(self):
'Write mesh calculation results in yaml format.'
self._mesh.write_yaml() | Write mesh calculation results in yaml format. | phonopy/api_phonopy.py | write_yaml_mesh | MSimoncelli/phonopy | 127 | python | def write_yaml_mesh(self):
self._mesh.write_yaml() | def write_yaml_mesh(self):
self._mesh.write_yaml()<|docstring|>Write mesh calculation results in yaml format.<|endoftext|> |
1b182eecf263912718984b1129555cf1f0357dc3998bbafdc3cafc26db4508e4 | def set_iter_mesh(self, mesh, shift=None, is_time_reversal=True, is_mesh_symmetry=True, is_eigenvectors=False, is_gamma_center=False):
'Create an IterMesh instance.\n\n See set_mesh method.\n\n '
warnings.warn('Phonopy.set_iter_mesh() is deprecated. Use Phonopy.run_mesh() with use_iter_mesh=True.'... | Create an IterMesh instance.
See set_mesh method. | phonopy/api_phonopy.py | set_iter_mesh | MSimoncelli/phonopy | 127 | python | def set_iter_mesh(self, mesh, shift=None, is_time_reversal=True, is_mesh_symmetry=True, is_eigenvectors=False, is_gamma_center=False):
'Create an IterMesh instance.\n\n See set_mesh method.\n\n '
warnings.warn('Phonopy.set_iter_mesh() is deprecated. Use Phonopy.run_mesh() with use_iter_mesh=True.'... | def set_iter_mesh(self, mesh, shift=None, is_time_reversal=True, is_mesh_symmetry=True, is_eigenvectors=False, is_gamma_center=False):
'Create an IterMesh instance.\n\n See set_mesh method.\n\n '
warnings.warn('Phonopy.set_iter_mesh() is deprecated. Use Phonopy.run_mesh() with use_iter_mesh=True.'... |
415812600218c1fc2de31ac4f1f460e9a2eaeedb775d4fe005d64e3aa35602e9 | def plot_band_structure_and_dos(self, pdos_indices=None):
'Plot band structure and DOS.'
import matplotlib.pyplot as plt
if ((self._total_dos is None) and (pdos_indices is None)):
msg = 'run_total_dos has to be done.'
raise RuntimeError(msg)
if ((self._pdos is None) and (pdos_indices is ... | Plot band structure and DOS. | phonopy/api_phonopy.py | plot_band_structure_and_dos | MSimoncelli/phonopy | 127 | python | def plot_band_structure_and_dos(self, pdos_indices=None):
import matplotlib.pyplot as plt
if ((self._total_dos is None) and (pdos_indices is None)):
msg = 'run_total_dos has to be done.'
raise RuntimeError(msg)
if ((self._pdos is None) and (pdos_indices is not None)):
msg = 'run... | def plot_band_structure_and_dos(self, pdos_indices=None):
import matplotlib.pyplot as plt
if ((self._total_dos is None) and (pdos_indices is None)):
msg = 'run_total_dos has to be done.'
raise RuntimeError(msg)
if ((self._pdos is None) and (pdos_indices is not None)):
msg = 'run... |
36cc0e163a6d676119ca443504049f20ba8111a0ca89b7ed64fde8d9419c41bc | def run_qpoints(self, q_points, with_eigenvectors=False, with_group_velocities=False, with_dynamical_matrices=False, nac_q_direction=None):
"Run phonon calculation at specified q-points.\n\n Parameters\n ----------\n q_points: array_like or float, optional\n q-points in reduced coord... | Run phonon calculation at specified q-points.
Parameters
----------
q_points: array_like or float, optional
q-points in reduced coordinates.
dtype='double', shape=(q-points, 3)
with_eigenvectors: bool, optional
Eigenvectors are stored by setting True. Default False.
with_group_velocities : bool, optional
... | phonopy/api_phonopy.py | run_qpoints | MSimoncelli/phonopy | 127 | python | def run_qpoints(self, q_points, with_eigenvectors=False, with_group_velocities=False, with_dynamical_matrices=False, nac_q_direction=None):
"Run phonon calculation at specified q-points.\n\n Parameters\n ----------\n q_points: array_like or float, optional\n q-points in reduced coord... | def run_qpoints(self, q_points, with_eigenvectors=False, with_group_velocities=False, with_dynamical_matrices=False, nac_q_direction=None):
"Run phonon calculation at specified q-points.\n\n Parameters\n ----------\n q_points: array_like or float, optional\n q-points in reduced coord... |
1789aeba297813fb01ce60209fb779f8468316e03f2a56ae10f8eafc2be47384 | def set_qpoints_phonon(self, q_points, nac_q_direction=None, is_eigenvectors=False, write_dynamical_matrices=False):
'Run phonon calculation at specified q-points.'
warnings.warn('Phonopy.set_qpoints_phonon() is deprecated. Use Phonopy.run_qpoints().', DeprecationWarning)
if (self._group_velocity is None):
... | Run phonon calculation at specified q-points. | phonopy/api_phonopy.py | set_qpoints_phonon | MSimoncelli/phonopy | 127 | python | def set_qpoints_phonon(self, q_points, nac_q_direction=None, is_eigenvectors=False, write_dynamical_matrices=False):
warnings.warn('Phonopy.set_qpoints_phonon() is deprecated. Use Phonopy.run_qpoints().', DeprecationWarning)
if (self._group_velocity is None):
with_group_velocities = False
else:... | def set_qpoints_phonon(self, q_points, nac_q_direction=None, is_eigenvectors=False, write_dynamical_matrices=False):
warnings.warn('Phonopy.set_qpoints_phonon() is deprecated. Use Phonopy.run_qpoints().', DeprecationWarning)
if (self._group_velocity is None):
with_group_velocities = False
else:... |
ffc7ee321f12f260227dc056eb6aa060d425b5ebf5c935187f461704f97e5b95 | def get_qpoints_dict(self):
'Return calculated phonon properties at q-points.\n\n Returns\n -------\n dict\n keys: frequencies, eigenvectors, and dynamical_matrices\n\n frequencies : ndarray\n Phonon frequencies. Imaginary frequenies are represented by\n ... | Return calculated phonon properties at q-points.
Returns
-------
dict
keys: frequencies, eigenvectors, and dynamical_matrices
frequencies : ndarray
Phonon frequencies. Imaginary frequenies are represented by
negative real numbers.
shape=(qpoints, bands), dtype='double'
eigenvectors... | phonopy/api_phonopy.py | get_qpoints_dict | MSimoncelli/phonopy | 127 | python | def get_qpoints_dict(self):
'Return calculated phonon properties at q-points.\n\n Returns\n -------\n dict\n keys: frequencies, eigenvectors, and dynamical_matrices\n\n frequencies : ndarray\n Phonon frequencies. Imaginary frequenies are represented by\n ... | def get_qpoints_dict(self):
'Return calculated phonon properties at q-points.\n\n Returns\n -------\n dict\n keys: frequencies, eigenvectors, and dynamical_matrices\n\n frequencies : ndarray\n Phonon frequencies. Imaginary frequenies are represented by\n ... |
720412e7d4e62b8eaa187602651bcbaa922a7a4aa5179acec27c83e1149106ad | def get_qpoints_phonon(self):
'Return phonon properties calculated at q-points.'
warnings.warn('Phonopy.get_qpoints_phonon() is deprecated. Use Phonopy.run_get_qpoints_dict().', DeprecationWarning)
qpt = self.get_qpoints_dict()
return (qpt['frequencies'], qpt['eigenvectors']) | Return phonon properties calculated at q-points. | phonopy/api_phonopy.py | get_qpoints_phonon | MSimoncelli/phonopy | 127 | python | def get_qpoints_phonon(self):
warnings.warn('Phonopy.get_qpoints_phonon() is deprecated. Use Phonopy.run_get_qpoints_dict().', DeprecationWarning)
qpt = self.get_qpoints_dict()
return (qpt['frequencies'], qpt['eigenvectors']) | def get_qpoints_phonon(self):
warnings.warn('Phonopy.get_qpoints_phonon() is deprecated. Use Phonopy.run_get_qpoints_dict().', DeprecationWarning)
qpt = self.get_qpoints_dict()
return (qpt['frequencies'], qpt['eigenvectors'])<|docstring|>Return phonon properties calculated at q-points.<|endoftext|> |
dc21ee6981ef1adea916925d3d3c2e7c524b7d3578c77847013f683c0856d3b8 | def write_hdf5_qpoints_phonon(self):
'Write phonon properties calculated at q-points in hdf5 format.'
self._qpoints.write_hdf5() | Write phonon properties calculated at q-points in hdf5 format. | phonopy/api_phonopy.py | write_hdf5_qpoints_phonon | MSimoncelli/phonopy | 127 | python | def write_hdf5_qpoints_phonon(self):
self._qpoints.write_hdf5() | def write_hdf5_qpoints_phonon(self):
self._qpoints.write_hdf5()<|docstring|>Write phonon properties calculated at q-points in hdf5 format.<|endoftext|> |
c92f82466a00a73672d2bdc14972afc35d1778de2e92b37edd242c994f7eb799 | def write_yaml_qpoints_phonon(self):
'Write phonon properties calculated at q-points in yaml format.'
self._qpoints.write_yaml() | Write phonon properties calculated at q-points in yaml format. | phonopy/api_phonopy.py | write_yaml_qpoints_phonon | MSimoncelli/phonopy | 127 | python | def write_yaml_qpoints_phonon(self):
self._qpoints.write_yaml() | def write_yaml_qpoints_phonon(self):
self._qpoints.write_yaml()<|docstring|>Write phonon properties calculated at q-points in yaml format.<|endoftext|> |
b12f11893726338c09d316a35d8c7f29118242a56bd2003244f39b11cb1b068b | def run_total_dos(self, sigma=None, freq_min=None, freq_max=None, freq_pitch=None, use_tetrahedron_method=True):
'Run total DOS calculation.\n\n Parameters\n ----------\n sigma : float, optional\n Smearing width for smearing method. Default is None\n freq_min, freq_max, freq_p... | Run total DOS calculation.
Parameters
----------
sigma : float, optional
Smearing width for smearing method. Default is None
freq_min, freq_max, freq_pitch : float, optional
Minimum and maximum frequencies in which range DOS is computed
with the specified interval (freq_pitch).
Defaults are None and th... | phonopy/api_phonopy.py | run_total_dos | MSimoncelli/phonopy | 127 | python | def run_total_dos(self, sigma=None, freq_min=None, freq_max=None, freq_pitch=None, use_tetrahedron_method=True):
'Run total DOS calculation.\n\n Parameters\n ----------\n sigma : float, optional\n Smearing width for smearing method. Default is None\n freq_min, freq_max, freq_p... | def run_total_dos(self, sigma=None, freq_min=None, freq_max=None, freq_pitch=None, use_tetrahedron_method=True):
'Run total DOS calculation.\n\n Parameters\n ----------\n sigma : float, optional\n Smearing width for smearing method. Default is None\n freq_min, freq_max, freq_p... |
040f134d3d3b20b6f8b1a679482d90cf26d6b53cf30be278158e7e7c266bc55f | def set_total_DOS(self, sigma=None, freq_min=None, freq_max=None, freq_pitch=None, tetrahedron_method=False):
'Run total DOS calculation.'
warnings.warn('Phonopy.set_total_DOS() is deprecated. Use Phonopy.run_total_DOS()', DeprecationWarning)
self.run_total_dos(sigma=sigma, freq_min=freq_min, freq_max=freq_... | Run total DOS calculation. | phonopy/api_phonopy.py | set_total_DOS | MSimoncelli/phonopy | 127 | python | def set_total_DOS(self, sigma=None, freq_min=None, freq_max=None, freq_pitch=None, tetrahedron_method=False):
warnings.warn('Phonopy.set_total_DOS() is deprecated. Use Phonopy.run_total_DOS()', DeprecationWarning)
self.run_total_dos(sigma=sigma, freq_min=freq_min, freq_max=freq_max, freq_pitch=freq_pitch, ... | def set_total_DOS(self, sigma=None, freq_min=None, freq_max=None, freq_pitch=None, tetrahedron_method=False):
warnings.warn('Phonopy.set_total_DOS() is deprecated. Use Phonopy.run_total_DOS()', DeprecationWarning)
self.run_total_dos(sigma=sigma, freq_min=freq_min, freq_max=freq_max, freq_pitch=freq_pitch, ... |
89b18c0cbdc43961812cd412f1e5e67d6517e0690f9421c1d3237293cbadf068 | def auto_total_dos(self, mesh=100.0, is_time_reversal=True, is_mesh_symmetry=True, is_gamma_center=False, plot=False, write_dat=False, filename='total_dos.dat'):
'Conveniently calculate and draw total DOS.'
self.run_mesh(mesh=mesh, is_time_reversal=is_time_reversal, is_mesh_symmetry=is_mesh_symmetry, is_gamma_c... | Conveniently calculate and draw total DOS. | phonopy/api_phonopy.py | auto_total_dos | MSimoncelli/phonopy | 127 | python | def auto_total_dos(self, mesh=100.0, is_time_reversal=True, is_mesh_symmetry=True, is_gamma_center=False, plot=False, write_dat=False, filename='total_dos.dat'):
self.run_mesh(mesh=mesh, is_time_reversal=is_time_reversal, is_mesh_symmetry=is_mesh_symmetry, is_gamma_center=is_gamma_center)
self.run_total_do... | def auto_total_dos(self, mesh=100.0, is_time_reversal=True, is_mesh_symmetry=True, is_gamma_center=False, plot=False, write_dat=False, filename='total_dos.dat'):
self.run_mesh(mesh=mesh, is_time_reversal=is_time_reversal, is_mesh_symmetry=is_mesh_symmetry, is_gamma_center=is_gamma_center)
self.run_total_do... |
941497abf33d738e405bca214f6025a2bf1aab78c0f827bf2961895e05d59a07 | def get_total_dos_dict(self):
"Return total DOS.\n\n Returns\n -------\n A dictionary with keys of 'frequency_points' and 'total_dos'.\n Each value of corresponding key is as follows:\n\n frequency_points: ndarray\n shape=(frequency_sampling_points, ), dtype='double'\n ... | Return total DOS.
Returns
-------
A dictionary with keys of 'frequency_points' and 'total_dos'.
Each value of corresponding key is as follows:
frequency_points: ndarray
shape=(frequency_sampling_points, ), dtype='double'
total_dos:
shape=(frequency_sampling_points, ), dtype='double' | phonopy/api_phonopy.py | get_total_dos_dict | MSimoncelli/phonopy | 127 | python | def get_total_dos_dict(self):
"Return total DOS.\n\n Returns\n -------\n A dictionary with keys of 'frequency_points' and 'total_dos'.\n Each value of corresponding key is as follows:\n\n frequency_points: ndarray\n shape=(frequency_sampling_points, ), dtype='double'\n ... | def get_total_dos_dict(self):
"Return total DOS.\n\n Returns\n -------\n A dictionary with keys of 'frequency_points' and 'total_dos'.\n Each value of corresponding key is as follows:\n\n frequency_points: ndarray\n shape=(frequency_sampling_points, ), dtype='double'\n ... |
64144dc113b82ea48c944f5d2e67a4c29202ec5ff56fc4025a07748f1299a6a2 | def get_total_DOS(self):
"Return total DOS.\n\n Returns\n -------\n A tuple with (frequency_points, total_dos).\n\n frequency_points: ndarray\n shape=(frequency_sampling_points, ), dtype='double'\n total_dos:\n shape=(frequency_sampling_points, ), dtype='doub... | Return total DOS.
Returns
-------
A tuple with (frequency_points, total_dos).
frequency_points: ndarray
shape=(frequency_sampling_points, ), dtype='double'
total_dos:
shape=(frequency_sampling_points, ), dtype='double' | phonopy/api_phonopy.py | get_total_DOS | MSimoncelli/phonopy | 127 | python | def get_total_DOS(self):
"Return total DOS.\n\n Returns\n -------\n A tuple with (frequency_points, total_dos).\n\n frequency_points: ndarray\n shape=(frequency_sampling_points, ), dtype='double'\n total_dos:\n shape=(frequency_sampling_points, ), dtype='doub... | def get_total_DOS(self):
"Return total DOS.\n\n Returns\n -------\n A tuple with (frequency_points, total_dos).\n\n frequency_points: ndarray\n shape=(frequency_sampling_points, ), dtype='double'\n total_dos:\n shape=(frequency_sampling_points, ), dtype='doub... |
0752eedc5cb2f48f09b52077397fdce87c5ab9739ef89d05482d932db20e13a1 | def set_Debye_frequency(self, freq_max_fit=None):
'Calculate Debye frequency on top of total DOS.'
self._total_dos.set_Debye_frequency(len(self._primitive), freq_max_fit=freq_max_fit) | Calculate Debye frequency on top of total DOS. | phonopy/api_phonopy.py | set_Debye_frequency | MSimoncelli/phonopy | 127 | python | def set_Debye_frequency(self, freq_max_fit=None):
self._total_dos.set_Debye_frequency(len(self._primitive), freq_max_fit=freq_max_fit) | def set_Debye_frequency(self, freq_max_fit=None):
self._total_dos.set_Debye_frequency(len(self._primitive), freq_max_fit=freq_max_fit)<|docstring|>Calculate Debye frequency on top of total DOS.<|endoftext|> |
90ca9c99f61f49a0183b2ffba1f83fb74fb33d8d176e1776e7fb186e3b462941 | def get_Debye_frequency(self):
'Return Debye frequency.'
return self._total_dos.get_Debye_frequency() | Return Debye frequency. | phonopy/api_phonopy.py | get_Debye_frequency | MSimoncelli/phonopy | 127 | python | def get_Debye_frequency(self):
return self._total_dos.get_Debye_frequency() | def get_Debye_frequency(self):
return self._total_dos.get_Debye_frequency()<|docstring|>Return Debye frequency.<|endoftext|> |
9628df656ad4a48f1c7fe1484f88a3e5623d87a3ba34949beb76e623c0891cff | def plot_total_DOS(self):
'Plot total DOS.'
warnings.warn('Phonopy.plot_total_DOS() is deprecated. Use Phonopy.plot_total_dos() (lowercase on DOS).', DeprecationWarning)
return self.plot_total_dos() | Plot total DOS. | phonopy/api_phonopy.py | plot_total_DOS | MSimoncelli/phonopy | 127 | python | def plot_total_DOS(self):
warnings.warn('Phonopy.plot_total_DOS() is deprecated. Use Phonopy.plot_total_dos() (lowercase on DOS).', DeprecationWarning)
return self.plot_total_dos() | def plot_total_DOS(self):
warnings.warn('Phonopy.plot_total_DOS() is deprecated. Use Phonopy.plot_total_dos() (lowercase on DOS).', DeprecationWarning)
return self.plot_total_dos()<|docstring|>Plot total DOS.<|endoftext|> |
d8c06d8c5f63262d15097a883e4e79ce778092669ae02db3cba49b2aef6f0228 | def plot_total_dos(self):
'Plot total DOS.'
if (self._total_dos is None):
msg = 'run_total_dos has to be done before plotting total DOS.'
raise RuntimeError(msg)
import matplotlib.pyplot as plt
(fig, ax) = plt.subplots()
self._total_dos.plot(ax, draw_grid=False)
ax.set_ylim((0, N... | Plot total DOS. | phonopy/api_phonopy.py | plot_total_dos | MSimoncelli/phonopy | 127 | python | def plot_total_dos(self):
if (self._total_dos is None):
msg = 'run_total_dos has to be done before plotting total DOS.'
raise RuntimeError(msg)
import matplotlib.pyplot as plt
(fig, ax) = plt.subplots()
self._total_dos.plot(ax, draw_grid=False)
ax.set_ylim((0, None))
return ... | def plot_total_dos(self):
if (self._total_dos is None):
msg = 'run_total_dos has to be done before plotting total DOS.'
raise RuntimeError(msg)
import matplotlib.pyplot as plt
(fig, ax) = plt.subplots()
self._total_dos.plot(ax, draw_grid=False)
ax.set_ylim((0, None))
return ... |
d0c45c29a5e3ea18101b94010d42c2fb175c221332aef1752d04b3894a3063ed | def write_total_DOS(self, filename='total_dos.dat'):
'Write total DOS to text file.'
warnings.warn('Phonopy.write_total_DOS() is deprecated. Use Phonopy.write_total_dos() (lowercase on DOS).', DeprecationWarning)
self.write_total_dos(filename=filename) | Write total DOS to text file. | phonopy/api_phonopy.py | write_total_DOS | MSimoncelli/phonopy | 127 | python | def write_total_DOS(self, filename='total_dos.dat'):
warnings.warn('Phonopy.write_total_DOS() is deprecated. Use Phonopy.write_total_dos() (lowercase on DOS).', DeprecationWarning)
self.write_total_dos(filename=filename) | def write_total_DOS(self, filename='total_dos.dat'):
warnings.warn('Phonopy.write_total_DOS() is deprecated. Use Phonopy.write_total_dos() (lowercase on DOS).', DeprecationWarning)
self.write_total_dos(filename=filename)<|docstring|>Write total DOS to text file.<|endoftext|> |
92f7402da1cc9615c93859e8a00bc8bff5691b21bc056272b7b1fc4fc710ac00 | def write_total_dos(self, filename='total_dos.dat'):
'Write total DOS to text file.'
self._total_dos.write(filename=filename) | Write total DOS to text file. | phonopy/api_phonopy.py | write_total_dos | MSimoncelli/phonopy | 127 | python | def write_total_dos(self, filename='total_dos.dat'):
self._total_dos.write(filename=filename) | def write_total_dos(self, filename='total_dos.dat'):
self._total_dos.write(filename=filename)<|docstring|>Write total DOS to text file.<|endoftext|> |
e8847f34328656e9ffa0b0ba6d404c720ac03d61b93df4555baa44dd5aa1d681 | def run_projected_dos(self, sigma=None, freq_min=None, freq_max=None, freq_pitch=None, use_tetrahedron_method=True, direction=None, xyz_projection=False):
'Run projected DOS calculation.\n\n Parameters\n ----------\n sigma : float, optional\n Smearing width for smearing method. Defau... | Run projected DOS calculation.
Parameters
----------
sigma : float, optional
Smearing width for smearing method. Default is None
freq_min, freq_max, freq_pitch : float, optional
Minimum and maximum frequencies in which range DOS is computed
with the specified interval (freq_pitch).
Defaults are None an... | phonopy/api_phonopy.py | run_projected_dos | MSimoncelli/phonopy | 127 | python | def run_projected_dos(self, sigma=None, freq_min=None, freq_max=None, freq_pitch=None, use_tetrahedron_method=True, direction=None, xyz_projection=False):
'Run projected DOS calculation.\n\n Parameters\n ----------\n sigma : float, optional\n Smearing width for smearing method. Defau... | def run_projected_dos(self, sigma=None, freq_min=None, freq_max=None, freq_pitch=None, use_tetrahedron_method=True, direction=None, xyz_projection=False):
'Run projected DOS calculation.\n\n Parameters\n ----------\n sigma : float, optional\n Smearing width for smearing method. Defau... |
ffe6a98b13e763eb7cacadc77f8b939a643e04b0030a3c9e635db0df4073a586 | def set_partial_DOS(self, sigma=None, freq_min=None, freq_max=None, freq_pitch=None, tetrahedron_method=False, direction=None, xyz_projection=False):
'Run projected DOS calculation.'
warnings.warn('Phonopy.set_partial_DOS() is deprecated. Use Phonopy.run_projected_dos()', DeprecationWarning)
self.run_projec... | Run projected DOS calculation. | phonopy/api_phonopy.py | set_partial_DOS | MSimoncelli/phonopy | 127 | python | def set_partial_DOS(self, sigma=None, freq_min=None, freq_max=None, freq_pitch=None, tetrahedron_method=False, direction=None, xyz_projection=False):
warnings.warn('Phonopy.set_partial_DOS() is deprecated. Use Phonopy.run_projected_dos()', DeprecationWarning)
self.run_projected_dos(sigma=sigma, freq_min=fr... | def set_partial_DOS(self, sigma=None, freq_min=None, freq_max=None, freq_pitch=None, tetrahedron_method=False, direction=None, xyz_projection=False):
warnings.warn('Phonopy.set_partial_DOS() is deprecated. Use Phonopy.run_projected_dos()', DeprecationWarning)
self.run_projected_dos(sigma=sigma, freq_min=fr... |
07875628d35596ec0040ad74ad42ad6d7d9ed2b8ff5c9628cd2437c0136532e3 | def auto_projected_dos(self, mesh=100.0, is_time_reversal=True, is_gamma_center=False, plot=False, pdos_indices=None, legend=None, write_dat=False, filename='projected_dos.dat'):
'Conveniently calculate and draw projected DOS.\n\n Parameters\n ----------\n See docstring of ``Phonopy.init_mesh``... | Conveniently calculate and draw projected DOS.
Parameters
----------
See docstring of ``Phonopy.init_mesh`` for the parameters of ``mesh``
(default is 100.0), ``is_time_reversal`` (default is True),
and ``is_gamma_center`` (default is False).
See docstring of ``Phonopy.plot_projected_dos`` for the parameters
``pdos_in... | phonopy/api_phonopy.py | auto_projected_dos | MSimoncelli/phonopy | 127 | python | def auto_projected_dos(self, mesh=100.0, is_time_reversal=True, is_gamma_center=False, plot=False, pdos_indices=None, legend=None, write_dat=False, filename='projected_dos.dat'):
'Conveniently calculate and draw projected DOS.\n\n Parameters\n ----------\n See docstring of ``Phonopy.init_mesh``... | def auto_projected_dos(self, mesh=100.0, is_time_reversal=True, is_gamma_center=False, plot=False, pdos_indices=None, legend=None, write_dat=False, filename='projected_dos.dat'):
'Conveniently calculate and draw projected DOS.\n\n Parameters\n ----------\n See docstring of ``Phonopy.init_mesh``... |
5b6b22d22d9bdc998ceea2eba8f0d9a55af7df8411d283504aa51544a3571f76 | def get_projected_dos_dict(self):
"Return projected DOS.\n\n Projection is done to atoms and may be also done along directions\n depending on the parameters at run_projected_dos.\n\n Returns\n -------\n A dictionary with keys of 'frequency_points' and 'projected_dos'.\n Eac... | Return projected DOS.
Projection is done to atoms and may be also done along directions
depending on the parameters at run_projected_dos.
Returns
-------
A dictionary with keys of 'frequency_points' and 'projected_dos'.
Each value of corresponding key is as follows:
frequency_points: ndarray
shape=(frequency_sam... | phonopy/api_phonopy.py | get_projected_dos_dict | MSimoncelli/phonopy | 127 | python | def get_projected_dos_dict(self):
"Return projected DOS.\n\n Projection is done to atoms and may be also done along directions\n depending on the parameters at run_projected_dos.\n\n Returns\n -------\n A dictionary with keys of 'frequency_points' and 'projected_dos'.\n Eac... | def get_projected_dos_dict(self):
"Return projected DOS.\n\n Projection is done to atoms and may be also done along directions\n depending on the parameters at run_projected_dos.\n\n Returns\n -------\n A dictionary with keys of 'frequency_points' and 'projected_dos'.\n Eac... |
0bfa1345b1ce92592126f8adcf0a9a00baf07022821651341007a876e7323b87 | def get_partial_DOS(self):
"Return projected DOS.\n\n Projection is done to atoms and may be also done along directions\n depending on the parameters at run_partial_dos.\n\n Returns\n -------\n A tuple with (frequency_points, partial_dos).\n\n frequency_points: ndarray\n ... | Return projected DOS.
Projection is done to atoms and may be also done along directions
depending on the parameters at run_partial_dos.
Returns
-------
A tuple with (frequency_points, partial_dos).
frequency_points: ndarray
shape=(frequency_sampling_points, ), dtype='double'
partial_dos:
shape=(frequency_sam... | phonopy/api_phonopy.py | get_partial_DOS | MSimoncelli/phonopy | 127 | python | def get_partial_DOS(self):
"Return projected DOS.\n\n Projection is done to atoms and may be also done along directions\n depending on the parameters at run_partial_dos.\n\n Returns\n -------\n A tuple with (frequency_points, partial_dos).\n\n frequency_points: ndarray\n ... | def get_partial_DOS(self):
"Return projected DOS.\n\n Projection is done to atoms and may be also done along directions\n depending on the parameters at run_partial_dos.\n\n Returns\n -------\n A tuple with (frequency_points, partial_dos).\n\n frequency_points: ndarray\n ... |
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