Welcome to TMCkit’s documentation!

TMCkit (Theoretical Material Chemistry kit) is a set of small scripts to deal with common problems in the calculations of electronic structures of materials.

TMCkit is designed and hopefully to achieve goals as follows:

ElectronicStructure

TMCkit can deal with band structures, density of states(DOS), work functions to help you to get conclusions from numerous data generated by packages like WIEN2K, VASP and so on.

Lightweight

TMCkit consists of lots of library scripts and executable scripts. Each executable scripts only do a few specific jobs with limited number of parameters.

Portable

For portablility between machines, TMCkit is developed majorly by Python 2.7 as it is a crossing-platform script language and can be found in the most Linux distributions. The use of external binary libraries like Numpy and Scipy are limited to smallest to further improve the protability. A home-made python library is used to replace these two when the performance is not important. However, as there are some time-critical steps in calculations, some programs are written in Fortran, C or C++ and must be compiled.

Functions

Scripts can be classified by packages and physical properties.

• Band structure post-processing
  • Overview of py_band.py
  • How to use
  • Better style
  • Align Valence Band Maximum to 0
  • Mark special k-points
  • Resolve band crossing
  • Band Characters
  • Other Functions
  • Summary
  • Help
• Density of States post-processing
  • Overview of py_dos.py
  • How to use
  • Better style
  • Align Valence Band Maximum to 0
  • Plot Projected Density of States (PDOS)
  • Filter unwanted PDOS
  • Spin polarized cases
  • Summary
  • Help

Indices and tables

• Index
• Module Index
• Search Page