tblite_xtb_h0 Module Reference

Implementation of the effective core Hamiltonian used in the extended tight binding. More...

Data Types
type	tb_hamiltonian

Functions/Subroutines
subroutine, public	new_hamiltonian (self, mol, bas, spec)
	Constructor for a new Hamiltonian object, consumes a Hamiltonian specification.
subroutine, public	get_selfenergy (h0, id, ish_at, nshell, cn, cn_en, qat, selfenergy, dsedcn, dsedcn_en, dsedq)
subroutine, public	get_hamiltonian (mol, trans, list, bas, h0, selfenergy, overlap, dpint, qpint, hamiltonian)
subroutine, public	get_hamiltonian_gradient (mol, trans, list, bas, h0, selfenergy, dsedcn, pot, pmat, xmat, dedcn, gradient, sigma)
subroutine, public	get_occupation (mol, bas, h0, nocc, n0at, n0sh)

Detailed Description

Implementation of the effective core Hamiltonian used in the extended tight binding.

Function/Subroutine Documentation

get_hamiltonian()

subroutine, public tblite_xtb_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)	dpint,
		real(wp), dimension(:, :, :), intent(out)	qpint,
		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]	qpint	Quadrupole moment integral matrix
[out]	hamiltonian	Effective Hamiltonian

get_hamiltonian_gradient()

subroutine, public tblite_xtb_h0::get_hamiltonian_gradient	(	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(in)	dsedcn,
		type(potential_type), intent(in)	pot,
		real(wp), dimension(:, :, :), intent(in)	pmat,
		real(wp), dimension(:, :, :), intent(in)	xmat,
		real(wp), dimension(:), intent(inout)	dedcn,
		real(wp), dimension(:, :), intent(inout)	gradient,
		real(wp), dimension(:, :), intent(inout)	sigma )

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
[in]	dsedcn	Derivative of the diagonal elements of the Hamiltonian w.r.t. the coordination number
[in]	pot	Density dependent potential shifts on the Hamiltonian
[in]	pmat	Density matrix
[in]	xmat	Energy weighted density matrix
[in,out]	dedcn	Derivative of the electronic energy w.r.t. the coordination number
[in,out]	gradient	Derivative of the electronic energy w.r.t. coordinate displacements
[in,out]	sigma	Derivative of the electronic energy w.r.t. strain deformations

get_occupation()

subroutine, public tblite_xtb_h0::get_occupation	(	type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		type(tb_hamiltonian), intent(in)	h0,
		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]	h0	Hamiltonian interaction data
[out]	nocc	Occupation number
[out]	n0at	Reference occupation for each atom
[out]	n0sh	Reference occupation for each shell

get_selfenergy()

subroutine, public tblite_xtb_h0::get_selfenergy	(	type(tb_hamiltonian), intent(in)	h0,
		integer, dimension(:), intent(in)	id,
		integer, dimension(:), intent(in)	ish_at,
		integer, dimension(:), intent(in)	nshell,
		real(wp), dimension(:), intent(in), optional	cn,
		real(wp), dimension(:), intent(in), optional	cn_en,
		real(wp), dimension(:), intent(in), optional	qat,
		real(wp), dimension(:), intent(out)	selfenergy,
		real(wp), dimension(:), intent(out), optional	dsedcn,
		real(wp), dimension(:), intent(out), optional	dsedcn_en,
		real(wp), dimension(:), intent(out), optional	dsedq )

Parameters

[in]	h0	Hamiltonian object
[in]	id	Species identifiers
[in]	ish_at	Index of first shell per atom
[in]	nshell	Number of shells per element
[in]	cn	Optional coordination number
[in]	cn_en	Optional electronegativity scaled coordination number
[in]	qat	Optional atomic partial charge
[out]	selfenergy	Reference energy levels
[out]	dsedcn	Derivative of energy levels w.r.t. coordination number
[out]	dsedcn_en	Derivative of energy levels w.r.t. EN-scaled coordination number
[out]	dsedq	Derivative of energy levels w.r.t. atomic charge

new_hamiltonian()

subroutine, public tblite_xtb_h0::new_hamiltonian	(	type(tb_hamiltonian), intent(out)	self,
		type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		class(tb_h0spec), intent(in)	spec )

Constructor for a new Hamiltonian object, consumes a Hamiltonian specification.

Parameters

[out]	self	Hamiltonian object
[in]	mol	Molecular structure data
[in]	bas	Basis set information
[in]	spec	Hamiltonian specification