bondorder_analysis Subroutine

public subroutine bondorder_analysis(p, b, d, output, bondorder)

Calculates bond-order btw atoms. -diagonal elements- should be ignored (in practice they are juat the Mulliken charges) revised 13.09.2016 by Ludger: Bond order is $$B_{AB} = \sum_{\mu on atom A} \sum_{\nu on atom B} (DS)_\mu\nu * (DS)_\nu\mu$$ See e.g. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL. XXVI, I S 1-154 ( 1984)

if( OUTPUT <0 ) no print-out

Arguments

Type	Intent	Optional	Attributes		Name
type(param)				::	p
type(basis)				::	b
real(kind=long),	intent(in)			::	d(b%n_basis,b%n_basis)
integer,	intent(in)			::	output
real(kind=long),	intent(out),	optional,	target	::	bondorder(p%n_nuc,p%n_nuc)