Workflows

ccu defines the following convenience functions to perform common sets of calculations:

• ccu.workflows.hubbard_u.get_hubbard_u(): calculate the hubbard \(U\) parameter from linear response theory by the method of Coccoccioni [CG05]

• ccu.workflows.calculation.run_calculation(): perform a relaxation calculation and log energy and maximum forces after calculation

• ccu.workflows.vibration.run_vibration(): perform a vibrational calculation and log vibrations and thermodynamic quantities (thermal corrections and zero- point energy)

• ccu.workflows.infrared.run_infrared(): calculate the infrared spectra of a system and log frequencies, dipole moments, and zero-point energy

• ccu.workflows.vcdd.run_vcdd(): perform a series of calculations that can be used to generate valence charge density difference diagrams

[CG05]

Cococcioni and de Gironcoli. Phys. Rev. B 71, 035105 (2005)