ipea1.f90 File Reference

Provides the parametrization for the IPEA1-xTB Hamiltonian. More...

Data Types
type	tblite_xtb_ipea1::ipea1_h0spec
	Specification of the IPEA1-xTB effective Hamiltonian. More...

Modules
module	tblite_xtb_ipea1
	Implementation of the IPEA1-xTB Hamiltonian to parametrize an xTB calculator.

Functions/Subroutines
subroutine, public	tblite_xtb_ipea1::new_ipea1_calculator (calc, mol, error)
subroutine, public	tblite_xtb_ipea1::export_ipea1_param (param)

Detailed Description

Provides the parametrization for the IPEA1-xTB Hamiltonian.