Paket: python3-symfc (1.6.1-2)

[ Kaynak: python-symfc  ]

Generate symmetrized force constants (Python 3)

Atomic vibrations in crystals are often conveniently described using the phonon model. In this model, the crystal potential is expanded into a Taylor series with respect to atomic displacements from their equilibrium positions, and the expansion coefficients are referred to as force constants.

Predicting phonon properties through computer simulations is becoming increasingly popular, with the supercell approach being one of the techniques employed for phonon calculations. In this method, force constants are derived from datasets of atomic forces and displacements obtained from supercell snapshots, which feature various configurations of atomic displacements.

While force constants possess specific symmetries, those computed from displacement-force datasets often do not adhere to these symmetries due to factors such as numerical noise or approximations used. Symfc is a software designed to compute force constants from displacement-force datasets in the supercell approach, ensuring they meet the required symmetry constraints.

This package installs the library for Python 3.

python3-symfc ile İlgili Diğer Paketler

• dep: python3

  interactive high-level object-oriented language (default python3 version)

• dep: python3-numpy

  Python library for numerical computations (Python 3)

• dep: python3-scipy

  scientific tools for Python 3

• dep: python3-spglib (>= 2.7.0)

  C library for crystal symmetry determination - Python3 bindings

• sug: python-python-symfc-doc

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Mimari	Paket Boyutu	Kurulu Boyut	Dosyalar
all	41,1 kB	384,0 kB	[dosya listesi]