UPF Routines

A C++ code for reading and analyzing Universal Pseudopotential File (UPF) data from Quantum ESPRESSO. This tool provides functionality to read UPF files, calculate various potentials, and generate publication-ready plots using Gnuplot.

Features

• Read UPF files using pugiXML
• Calculate total potentials from local potentials and projectors
• Export data in a format suitable for plotting
• Generate Gnuplot scripts for visualization
• Support for multiple output formats (X11, PostScript color/mono)

Dependencies

• C++17 or later
• CMake 3.10 or later
• pugiXML
• Gnuplot (for visualization)

Building

mkdir build
cd build
cmake ..
make

Usage

1. Place your executable where UPF files are like ina the /UPF_data/nc-sr-05_pbe_standard_upf/ directory
2. Run the executable:

   ./Optical_properties UPF_file_1 UPF_file_2 ...

3. The program will generate:
   • Data files (.dat) containing potential values
   • Gnuplot scripts (.gp) for visualization
   • PostScript output files when running the scripts

Output Files

• element_local_potential.dat: Local potential data
• element_nonlocal_potentials.dat: Non-local potentials
• element_projectors.dat: Projector functions
• element_total_potentials.dat: Total potentials
• Corresponding .gp files for plotting

License

This project is licensed under the MIT License - see the LICENSE file for details.

Contributing

Contributions are welcome! Please feel free to submit a Pull Request.

Authors

• Original implementation by Nenad Sakan

Acknowledgments

• Quantum ESPRESSO team for the UPF format specification
• pugiXML developers for the XML parsing library