Extensions to the dftd3 program

Some dftd3 (see JCP 132, 154104 (2010) and JCC 32, 1456 (2011) for details) extensions. This version of dftd3 is able to fix coordination numbers (CNs) for simple energy calls within molecular and periodic energy calculations.

This is easily possible by running

dftd3 coord -func pbe -bj -fixcn

Please note that one has to write a "fixcns" file beforehand, which is defined as follows:

1 2.3  
2 3.4
15 0.9
158 1.0

Within this example the CN-values for atoms 1, 2, 15, and 158 are constrained to values of CN₁=2.3, CN₂=3.4, CN₁₅=0.9, and CN₁₅₈=1.0 for some random molecule.