xtb Directory Reference

Routines related to the extend tight-binding Hamiltonian.

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Files
	calculator.f90
	Provides the calculator type for holding xTB Hamiltonian parametrization.
	coulomb.f90
	Provides a collection for all Coulomb related interactions.
	gfn1.f90
	Provides the parametrization for the GFN1-xTB Hamiltonian.
	gfn2.f90
	Provides the parametrization for the GFN2-xTB Hamiltonian.
	h0.f90
	Provides the effective core Hamiltonian for xTB.
	ipea1.f90
	Provides the parametrization for the IPEA1-xTB Hamiltonian.
	singlepoint.f90
	Provides main entry point for performing single point calculations with a #xtb_calculator instance.
	spec.f90
	Provides generator base class for Hamiltonian parameters.

Detailed Description

Routines related to the extend tight-binding Hamiltonian.