! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! module pseudodata USE kinds, ONLY: DP USE parameters , ONLY: nchix ! c ! c The redundant data of KKRJ3 files to be written in UPF header ! c integer :: & nns(nchix),& ! The pseudo n of a state pseudotype,& ! the type of pseudopotential nwfs,& ! Number of pseudo wf ikk,& ! the kkbeta for each beta ntwfc ! Number of occupied states character(len=2) :: & els(nchix) ! The name of the state(sp notation) real(kind=DP) :: & rcut(nchix),& ! Pseudization cutoff radius rcloc,& ! Local potential cutoff radius rcutus(nchix),& ! US Pseudization cutoff radii etotps,& ! total energy of the pseudoatom rmax ! Max R of the Mesh logical :: & rel ! if true the atomic calculation is relativistic integer :: & ikk2(nchix) ! Global ikk subst end module pseudodata