Phonopyatoms
http://phonopy.github.io/phono3py/phono3py-api.html Webclass PhonoBase: """ Base class for PhonoLAMMPS This class is not designed to be called directly. To use it make a subclass and implement the following methods ...
Phonopyatoms
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Webphonopy_atoms = PhonopyAtoms (cell (), positions=mol.atom_coords ()) phonon = Phonopy (phonopy_atoms, [ [2,0,0], [0,2,0], [0,0,2]]) force_constants = phonon.get_force_constants () … WebThe PhonopyAtoms module is imported by: from phonopy.structure.atoms import PhonopyAtoms The instance of PhonopyAtoms can be made by reading a crystal … Installation via conda #. Conda is a software package management system. …
WebThese are the top rated real world Python examples of pymatgen.io.vasp.inputs.Poscar.write_file extracted from open source projects. You can rate examples to help us improve the quality of examples. Programming Language: Python Namespace/Package Name: pymatgen.io.vasp.inputs Class/Type: Poscar … WebTurns basic Python types (str, int, float, bool) into the corresponding AiiDA types. Data sub class to represent a boolean value. class aiida.orm.nodes.data.bool.Bool(value=None, **kwargs) [source] # Bases: aiida.orm.nodes.data.base.BaseType Data sub class to represent a boolean value. __abstractmethods__ = frozenset ( {}) # __bool__() [source] #
WebJul 7, 2024 · It might be that the value should be tuned so that it leads to the the same symmetries as in the abinit calculation. set_masses: if True the atomic masses used by abinit will be added to the PhonopyAtoms and will … Webphonopy_structure (PhonopyAtoms) – A phonopy structure object. get_structure_from_dict ( d ) [source] Extracts a structure from the dictionary extracted from the output files of …
WebNext we define the primitive structure (prim) along with a corresponding PhonopyAtoms object (atoms_phonopy), and initialize a Phonopy object (phonopy) that represents the …
WebNov 25, 2024 · Hi, I am not your personal consultant. Please do your best to minimize my job. For example, you can let me not reply to your e-mail by writing the same sentence: … philip raillonWeb(Unit cell in PhonopyAtoms, optional_structure_info in tuple) The optional_structure_info is given by a tuple. The first element of: it is the unit cell file name for which the unit cell data are read, and the rest is dependent on calculator interface. """ if interface_mode == "phonopy_yaml": if phonopy_yaml_cls is None: trusted contact person oscWebPhonotrauma can manifest a number of different ways: Vocal nodules (callouses) are superficial lesions on the lining of the vocal cords and usually occur in the middle of both … philip rainertrusted contact personWebTaphonomy is the study of how organisms decay and become fossilized or preserved in the paleontological record. The term taphonomy (from Greek táphos, τάφος 'burial' and … philip rahm internationalWebdef phonopy_pre_process ( cell, supercell_matrix, displacement_distance ): cell = convert_atoms_to_phonopy ( cell) phonon = Phonopy ( cell, supercell_matrix, log_level=1) … philip raicesWebThe three phonon interaction calculation is implemented in phono3py.phonon3.interaction.Interaction class. By phono3py’s design choice, q 1 of the … philip rahn bacharach