exp.f90 File Reference

Provides a coordination number implementation with exponential counting function. More...

Data Types
type	tblite_ncoord_exp::exp_ncoord_type
	Coordination number evaluator. More...

Modules
module	tblite_ncoord_exp
	Coordination number implementation using an exponential counting function, same as in dftd3.

Functions/Subroutines
subroutine, public	tblite_ncoord_exp::new_exp_ncoord (self, mol, kcn, cutoff, rcov)

Variables
real(wp), parameter	tblite_ncoord_exp::default_kcn = 16.0_wp
	Steepness of counting function.

Detailed Description

Provides a coordination number implementation with exponential counting function.