tblite
Light-weight tight-binding framework
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ncoord Directory Reference

Contains the implementation for the coordination number evaluators.

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Files

 erf.f90
 Provides a (standard) coordination number implementation for the CEH method.
 
 erf_en.f90
 Provides an implementation for the electronegativity-weighted CN as used in the CEH method.
 
 exp.f90
 Provides a coordination number implementation with exponential counting function.
 
 gfn.f90
 Provides a coordination number implementation with double exponential counting function.
 
 type.f90
 Provides a coordination number evalulator base class.
 

Detailed Description

Contains the implementation for the coordination number evaluators.