denchar

Official Resources

• SIESTA: https://siesta-project.org/
• Part of: SIESTA utilities
• License: GPL

Overview

denchar is a SIESTA utility for charge density and wavefunction plotting, providing 2D/3D visualization of electron density and wavefunctions from SIESTA calculations.

Scientific domain: SIESTA post-processing, charge density visualization Target user community: SIESTA users

Capabilities (CRITICAL)

• Charge Density: 2D/3D electron density plots
• Wavefunctions: Orbital visualization
• Cube Files: Output in Gaussian cube format
• Slices: 2D cuts through 3D data

Key Strengths

• SIESTA native utility
• 2D and 3D visualization
• Cube file output
• Part of SIESTA distribution

Inputs & Outputs

• Input formats: SIESTA output files (.RHO, .WFS)
• Output data types: Cube files, 2D data files

Installation

Included with SIESTA distribution. Build from SIESTA utilities:

cd siesta/Util/Denchar
make

Limitations & Known Constraints

• SIESTA-specific: Only works with SIESTA output
• Compilation: Requires building with SIESTA
• Output format: Limited to cube files and 2D slices

Comparison with Other Tools

• vs VESTA: denchar SIESTA-native, VESTA general visualization
• vs c2x: Both can produce cube files, different ecosystems
• Unique strength: Native SIESTA charge/wavefunction visualization

Verification & Sources

Confidence: VERIFIED - Part of SIESTA

Verification status: ✅ VERIFIED

• Part of SIESTA distribution
• Target Code: SIESTA