rgmol API

All the functions, classes and methods are detailed in this manual. Details on how to get started can be found here.

Atoms and Molecules

• Classes of objects
  • rgmol.atom
  • rgmol.molecule
  • rgmol.group_molecules

Extraction Functions from Outputs

• Extraction from ADF Outputs
  • Extract the whole output
  • Extract part of the output
• Extract Excited States
• Extract Orca
• Extraction from Cube files

Representation Methods

The representation methods that can be used for either molecules or group_molecules are listed here

• Plotting Methods
  • Molecules Methods
    • General Molecule Methods
    • Orbitals Molecule Methods
    • CDFT Molecule Methods
    • Other Molecule Methods
    • Atomic Grids Methods
  • Group Molecules Methods
    • General Group Molecule Methods
    • Orbitals Group Molecule Methods
    • CDFT Group Molecule Methods

Writing Methods

The writing methods are listed here

• Writing Methods
  • Cube Files

Multithreading Function

The rgmol.set_nprocs function is listed here

• Set Number of Processors

Computation Methods

Some functions that are used such as gaussian atomic orbitals

• Molecular Calculations
  • Orbital Calculations
  • TD-DFT Calculations
  • CDFT Descriptors
  • Gaussian Atomic Orbitals

Grid Functions

The definition and computation of the grids are detailed here

• Grid Functions
  • Grid Objects
  • mol_grids Methods
  • grid Methods
  • Calculation Grids Functions
  • Representation Grids Functions

Reconstruction on Representation Grid Functions

The functions used to compute molecular properties on the representation grid. If one wants to visualize them, use the methods defined in the representation methods.

• Reconstruction Functions