xtb_parameters.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	xtb_parameters
	Read xTB parameters.

Functions/Subroutines
subroutine, public	xtb_parameters::xtb_parameters_init (param, gfn_type, element_symbol, parameter_file_path, parameter_file_name, para_env)
	...
subroutine, public	xtb_parameters::xtb_parameters_set (param)
	Read atom parameters for xTB Hamiltonian from input file.
subroutine, public	xtb_parameters::init_xtb_basis (param, gto_basis_set, ngauss)
	...
real(kind=dp) function, public	xtb_parameters::xtb_set_kab (za, zb, xtb_control)
	...
logical function, public	xtb_parameters::metal (z)
	...
logical function, public	xtb_parameters::early3d (z)
	...
real(kind=dp) function, public	xtb_parameters::pp_gfn0 (za, zb)
	...