h0.f90 File Reference

Provides the Hamiltonian level functions for CEH. More...

Functions/Subroutines
subroutine, public	tblite_ceh_h0::get_scaled_selfenergy (h0, id, ish_at, nshell, cn, cn_en, selfenergy, dsedcn, dsedcn_en)
	Scale the selfenergy parameters by the CN.
subroutine, public	tblite_ceh_h0::get_hamiltonian (mol, trans, list, bas, h0, selfenergy, overlap, overlap_diat, dpint, hamiltonian)
subroutine, public	tblite_ceh_h0::get_occupation (mol, bas, hamiltonian, nocc, n0at, n0sh)

Detailed Description

Provides the Hamiltonian level functions for CEH.

Function/Subroutine Documentation

get_hamiltonian()

subroutine, public tblite_ceh_h0::get_hamiltonian	(	type(structure_type), intent(in)	mol,
		real(wp), dimension(:, :), intent(in)	trans,
		type(adjacency_list), intent(in)	list,
		type(basis_type), intent(in)	bas,
		type(tb_hamiltonian), intent(in)	h0,
		real(wp), dimension(:), intent(in)	selfenergy,
		real(wp), dimension(:, :), intent(out)	overlap,
		real(wp), dimension(:, :), intent(out)	overlap_diat,
		real(wp), dimension(:, :, :), intent(out)	dpint,
		real(wp), dimension(:, :), intent(out)	hamiltonian )

Parameters

[in]	mol	Molecular structure data
[in]	trans	Lattice points within a given realspace cutoff
[in]	list	Neighbour list
[in]	bas	Basis set information
[in]	h0	Hamiltonian interaction data
[in]	selfenergy	Diagonal elememts of the Hamiltonian
[out]	overlap	Overlap integral matrix
[out]	dpint	Dipole moment integral matrix
[out]	overlap_diat	Diatomic frame-scaled overlap integral matrix
[out]	hamiltonian	Effective Hamiltonian

get_occupation()

subroutine, public tblite_ceh_h0::get_occupation	(	type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		type(tb_hamiltonian), intent(in)	hamiltonian,
		real(wp), intent(out)	nocc,
		real(wp), dimension(:), intent(out)	n0at,
		real(wp), dimension(:), intent(out)	n0sh )

Parameters

[in]	mol	Molecular structure data
[in]	bas	Basis set information
[in]	hamiltonian	Hamiltonian interaction data
[out]	nocc	Occupation number
[out]	n0at	Reference occupation for each atom
[out]	n0sh	Reference occupation for each shell