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About the Code

LetzElPhC is a C code designed to compute electron-phonon coupling matrix elements from the outputs of standard Density Functional Theory (DFT) and Density Functional Perturbation Theory (DFPT) calculations.

Currently, it only supports the Quantum Espresso code, with long-term plans to support the Abinit code.

The main objective of this project is to facilitate electron-phonon related calculations within the YAMBO code (version 5.2 and above), and it works only with norm-conserving pseudo-potentials.

The code is released under the MIT license and hosted on GitHub: LetzElPhC GitHub Repository.

Main Features

  • Symmetry Awareness: Utilizes full crystal symmetries, ensuring compatibility with the YAMBO code without encountering phase issues.
  • Parallelization: Implements multiple levels of parallelization, including:
    • OpenMP
    • Plane-wave parallelization
    • k-point parallelization
    • q-point parallelization
  • Efficient I/O: Utilizes fully parallel I/O via parallel NetCDF-4/HDF5 libraries.
  • Portability: Highly portable. The code can be compiled on various CPU architectures and operating systems with minimal to no changes in the source code.