mirror of https://gitlab.com/QEF/q-e.git
36 lines
1.2 KiB
Fortran
36 lines
1.2 KiB
Fortran
!
|
|
! 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(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
|