libdftd3

This is a repackaged version of the dftd3-lib program by S. Grimme and his coworkers, that allows the use of dispersion in pyscf geometry optimizations or single point calculations. The repo include some examples on how to use it coupled with pyscf.

DFTD3

This is a repackaged version of the DFTD3 program <http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=getd3>_ by S. Grimme and his coworkers.

The original program (V3.1 Rev 1) was downloaded at 2016-04-03. It has been converted to free format and encapsulated into modules. The source has been split into two parts:

• A library with the core functionality. This can be directly used by third party applications wishing to calculate dispersion with the DFT-D3 approach.

• Additional extensions which are necessary for the command line tool DFTD3 and the command line tool itself.

• Updated dftd3 code to include refitted/modified zero- and BJ-damped D3 versions of Sherrill and coworkers (-bjm and -zerom) (Functionality corresponds to V3.2 Rev0)

Compilation

Edit the file make.arch to reflect your compiler and linker. Then you can issue one of the following commands:

• make lib: to build the library libdftd3.a and the necessary module files (*.mod) in the directory lib/.

• make dftd3: to build the executable dftd3 in the directory prg/.

• make testapi: to build a simple tester for the library (testapi) in the directory test/. The source code of this tester demonstrates how the library can be used by third party codes.

If you just issue make, all three targets will be compiled.

PySCF

Once the library has been compiled, an example of how to use it with pyscf has been added in the python directory. Just edit the variable _loaderpath and adjust to the location of the shared library which was create with the make command inside lib directory.

The library use different names for the DFT functionals than the ones used in pyscf. One can manually specifie it, or just add an alias in pyscf/dft/libxc.py or pyscf/dft/xcfun.py according to the user preferences. The names used in the library can be consulted for example in lib/core.f90.

Credits

When using the library or the dftd3 tool, please cite:

S. Grimme, J. Antony, S. Ehrlich and H. Krieg J. Chem. Phys, 132 (2010), 154104.

If BJ-damping is used

S. Grimme, S. Ehrlich and L. Goerigk J. Comput. Chem, 32 (2011), 1456-1465.

should be cited as well.

License

This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 1, or (at your option) any later version.