h0.f90 File Reference

Provides the effective core Hamiltonian for xTB. More...

Data Types
type	tblite_xtb_h0::tb_hamiltonian

Modules
module	tblite_xtb_h0
	Implementation of the effective core Hamiltonian used in the extended tight binding.

Functions/Subroutines
subroutine, public	tblite_xtb_h0::new_hamiltonian (self, mol, bas, spec)
	Constructor for a new Hamiltonian object, consumes a Hamiltonian specification.
subroutine, public	tblite_xtb_h0::get_selfenergy (h0, id, ish_at, nshell, cn, qat, selfenergy, dsedcn, dsedq)
subroutine, public	tblite_xtb_h0::get_hamiltonian (mol, trans, list, bas, h0, selfenergy, overlap, dpint, qpint, hamiltonian)
subroutine, public	tblite_xtb_h0::get_hamiltonian_gradient (mol, trans, list, bas, h0, selfenergy, dsedcn, pot, pmat, xmat, dedcn, gradient, sigma)
subroutine, public	tblite_xtb_h0::get_occupation (mol, bas, h0, nocc, n0at, n0sh)

Detailed Description

Provides the effective core Hamiltonian for xTB.