mirror of https://gitlab.com/QEF/q-e.git
74 lines
2.3 KiB
Fortran
74 lines
2.3 KiB
Fortran
!
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! Copyright (C) 2004-2007 Quantum ESPRESSO 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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! This module is USEd, for the time being, as an interface
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! between the UPF pseudo type and the pseudo variables internal representation
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!=----------------------------------------------------------------------------=!
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MODULE upf_to_internal
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!=----------------------------------------------------------------------------=!
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IMPLICIT NONE
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PRIVATE
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PUBLIC :: set_pseudo_upf
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SAVE
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!=----------------------------------------------------------------------------=!
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CONTAINS
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!=----------------------------------------------------------------------------=!
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!
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!---------------------------------------------------------------------
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subroutine set_pseudo_upf (is, upf, grid)
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!---------------------------------------------------------------------
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!
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! set "is"-th pseudopotential using the Unified Pseudopotential Format
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! dummy argument ( upf ) - convert and copy to internal variables
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!
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USE funct, ONLY: set_dft_from_name, set_dft_from_indices
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!
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USE pseudo_types
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USE radial_grids, ONLY: radial_grid_type, allocate_radial_grid
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!
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implicit none
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!
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integer :: is
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!
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! Local variables
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!
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integer :: iexch,icorr,igcx,igcc
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TYPE(radial_grid_type),target,optional :: grid ! if present reconstruct radial grid.
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! (only for old format pseudos)
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TYPE (pseudo_upf) :: upf
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!
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!
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! workaround for rrkj format - it contains the indices, not the name
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if ( upf%dft(1:6)=='INDEX:') then
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read( upf%dft(7:10), '(4i1)') iexch,icorr,igcx,igcc
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call set_dft_from_indices(iexch,icorr,igcx,igcc)
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else
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call set_dft_from_name( upf%dft )
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end if
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!
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if(present(grid)) then
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call allocate_radial_grid(grid,upf%mesh)
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grid%dx = upf%dx
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grid%xmin = upf%xmin
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grid%zmesh= upf%zmesh
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grid%mesh = upf%mesh
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!
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grid%r (1:upf%mesh) = upf%r (1:upf%mesh)
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grid%rab(1:upf%mesh) = upf%rab(1:upf%mesh)
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upf%grid => grid
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endif
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!
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end subroutine set_pseudo_upf
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!=----------------------------------------------------------------------------=!
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END MODULE upf_to_internal
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!=----------------------------------------------------------------------------=!
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