CdftT documentation

CdftT (CDFT Tools) is set of a library and a program to compute CDFT (Conceptual Density Functional Theory) descriptors. It is written in C++. It is still under developpement, however several tools are already implemented.

New tools will be implemented soon.

Quickstart

To get started with CdftT, simply run cdftt jobInputFile.txt, where jobInputFile.txt is an input file describing the job you want to perform. See the Jobs section for more details on available jobs and their input files.

Jobs

• Computing a chemical descriptor
• Computing the difference between two grids
• Computing local integrals
• Computing partial charges
• Converting analytical files
• Creating a density grid
• Creating an Electron Localization Function grid
• Computing molecular orbital values
• Show the Lambda Diagnostic
• Computing energies with added point charges