emmet.core.phonon
Define schemas for DFPT, phonopy, and pheasy-derived phonon data.
Classes
Definition for a document with data produced from a phonon calculation with Abinit. |
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dict() -> new empty dictionary dict(mapping) -> new dictionary initialized from a mapping object's (key, value) pairs dict(iterable) -> new dictionary initialized as if via: d = {} for k, v in iterable: d[k] = v dict(**kwargs) -> new dictionary initialized with the name=value pairs in the keyword argument list. For example: dict(one=1, two=2). |
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Document with a the string version of the DDB file produced by abinit. |
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Definition for a document with data produced by a phonon calculation. |
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Define schema of pymatgen phonon band structure. |
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Built data version of PhononBSDOSTask. |
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Phonon band structures and density of states data. |
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Collection to store computational settings for the phonon computation. |
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Define schema of pymatgen phonon density of states. |
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Define common methods for computed phonon properties. |
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Document with a serialized version of the phonon band structure suitable for the phononwebsite (http://henriquemiranda.github.io/phononwebsite/). |
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Definition for a document with the sound velocities of the acoustic modes close to Gamma, as obtained from a phonon calculation. |
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Container class for defining sum rule checks. |
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bool(x) -> bool |
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Definition of a Document for the generalized density of states and mean square displacements related to phonon oscillations. |
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Collection to store information on the thermal displacement matrices. |
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Definition of the thermodynamic properties extracted from the phonon frequencies. |
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Definition of the vibrational contribution to the energy as function of the temperature. |