qs_dftb_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_dftb_utils
	Working with the DFTB parameter types.

Functions/Subroutines
subroutine, public	qs_dftb_utils::allocate_dftb_atom_param (dftb_parameter)
	... More...
subroutine, public	qs_dftb_utils::deallocate_dftb_atom_param (dftb_parameter)
	... More...
subroutine, public	qs_dftb_utils::get_dftb_atom_param (dftb_parameter, name, typ, defined, z, zeff, natorb, lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq)
	... More...
subroutine, public	qs_dftb_utils::set_dftb_atom_param (dftb_parameter, name, typ, defined, z, zeff, natorb, lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq)
	... More...
subroutine, public	qs_dftb_utils::write_dftb_atom_param (dftb_parameter, subsys_section)
	... More...
subroutine, public	qs_dftb_utils::compute_block_sk (block, smatij, smatji, rij, ngrd, ngrdcut, dgrd, llm, lmaxi, lmaxj, irow, iatom)
	... More...
subroutine, public	qs_dftb_utils::urep_egr (rv, r, erep, derep, n_urpoly, urep, spdim, s_cut, srep, spxr, scoeff, surr, dograd)
	... More...

Variables
integer, dimension(0:3, 0:3, 0:3, 0:3, 0:3), public	qs_dftb_utils::iptr