Generator for the enhancement factor to for scaling Hamiltonian elements. More...

Public Member Functions
subroutine	get_hscale (self, mol, bas, hscale)

Detailed Description

Generator for the enhancement factor to for scaling Hamiltonian elements.

Constructor & Destructor Documentation

subroutine tblite_xtb_spec::get_hscale::get_hscale	(	class(tb_h0spec), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :, :, :), intent(out)	hscale )

virtual

Parameters

[in]	self	Instance of the Hamiltonian specification
[in]	mol	Molecular structure data
[in]	bas	Basis set information
[out]	hscale	Scaling parameters for the Hamiltonian elements

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