Data Fields
real(wp), dimension(:, :), allocatable	selfenergy
	Atomic level information.

real(wp), dimension(:, :), allocatable	kcn
	Coordination number dependence of the atomic levels.

real(wp), dimension(:, :), allocatable	kcn_en
	Electronegativity scaled coordination number dependence of the atomic levels.

real(wp), dimension(:, :), allocatable	kq1
	Charge dependence of the atomic levels.

real(wp), dimension(:, :), allocatable	kq2
	Charge dependence of the atomic levels.

real(wp), dimension(:, :, :, :), allocatable	hscale
	Enhancement factor to scale the Hamiltonian elements.

real(wp), dimension(:, :), allocatable	shpoly
	Polynomial coefficients for distance dependent enhancement factor.

real(wp), dimension(:), allocatable	rad
	Atomic radius for polynomial enhancement.

real(wp), dimension(:, :), allocatable	refocc
	Reference occupation numbers.

real(wp), dimension(:, :), allocatable	ksig
	Diatomic frame scaling of sigma bonding contribution.

real(wp), dimension(:, :), allocatable	kpi
	Diatomic frame scaling of pi bonding contribution.

real(wp), dimension(:, :), allocatable	kdel
	Diatomic frame scaling of delta bonding contribution.

The documentation for this type was generated from the following file:

Data Fields