https://github.com/nsakan972/upf_routines
Routines for parsing Quantuum espresso Unified Pseudopotential Format perfected with help of codeium.
https://github.com/nsakan972/upf_routines
computational-physics cpp physics pseudopotential quantum-espresso scientific-computing
Last synced: about 2 months ago
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Routines for parsing Quantuum espresso Unified Pseudopotential Format perfected with help of codeium.
- Host: GitHub
- URL: https://github.com/nsakan972/upf_routines
- Owner: nsakan972
- License: mit
- Created: 2025-04-18T09:05:02.000Z (about 2 months ago)
- Default Branch: main
- Last Pushed: 2025-04-18T14:47:32.000Z (about 2 months ago)
- Last Synced: 2025-04-19T04:16:28.382Z (about 2 months ago)
- Topics: computational-physics, cpp, physics, pseudopotential, quantum-espresso, scientific-computing
- Language: C++
- Homepage:
- Size: 5.62 MB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# 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
```bash
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:
```bash
./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](https://github.com/nsakan)
## Acknowledgments
- Quantum ESPRESSO team for the UPF format specification
- pugiXML developers for the XML parsing library