API Documentation

Toolbox Module

• Conceptual DFT Tools
  • Global Conceptual DFT Tools
  • Local Conceptual DFT Tools
  • Condensed Conceptual DFT Tools
• Density Based Tools
  • Density Local Tool
  • Noncovalent Interaction (NCI)
  • Electron Localization Function (ELF)
  • Localized orbital Locator (LOL)
  • Kinetic Energy Density (KED)
• Orbital Based Tools
• Molecular Orbtital Theory Based Tool

Conceptual Module

• Global Conceptual DFT Tools
  • Base Global Tool
  • Linear Global Tool
  • Quadratic Global Tool
  • Exponential Global Tool
  • Rational Global Tool
  • Cubic Global Tool
  • General Global Tool
  • Mixed Global Tool
• Local Conceptual DFT Tools
  • Base Local Tool
  • Linear Local Tool
  • Quadratic Local Tool
  • Mixed Local Tool
• Condensed Conceptual DFT Tools
  • Base Condensed Tool
  • Linear Condensed Tool
  • Quadratic Condensed Tool
  • Mixed Condensed Tool

Density-Based Module

• Density-Based Tools
  • Density Based Tool
  • Density & Gradient Based Tool
  • Density, Gradient & Laplacian Based Tool
  • Density, Gradient, Laplacian & KED Based Tool

Topological Analysis

• Eigenvalue Descriptors

Wrappers Module

• Molecule
• MolecularGrid
• UniformGrid

Output Module

• VMD Scripts
  • print_vmd_script_nci
  • print_vmd_script_isosurface
  • print_vmd_script_multiple_cube
  • print_vmd_script_vector_field
• 2-D Plots
  • plot_scatter

Utilities

• mesh_plane