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