mirror of https://gitlab.com/QEF/q-e.git
110 lines
3.9 KiB
Fortran
110 lines
3.9 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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USE pseudo_types
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IMPLICIT NONE
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PRIVATE
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PUBLIC :: add_upf_grid, set_upf_q
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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 add_upf_grid (upf, grid)
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!---------------------------------------------------------------------
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!
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! Complete pseudopotential "upf" read from old-style PP files
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! by reconstructing the radial grid and the Q(r) functions
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! Obsolescent, to be used with old formats only
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!
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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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TYPE (pseudo_upf) :: upf
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TYPE (radial_grid_type), target :: grid
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!
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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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!
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CALL set_upf_q (upf)
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!
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END SUBROUTINE add_upf_grid
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!
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!---------------------------------------------------------------------
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SUBROUTINE set_upf_q (upf)
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!---------------------------------------------------------------------
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!
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! For USPP we set the augmentation charge as an l-dependent array in all
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! cases. This is already the case when upf%tpawp or upf%q_with_l are .true.
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! For vanderbilt US pseudos, where nqf and rinner are non zero, we do here
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! what otherwise would be done multiple times in many parts of the code
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! (such as in init_us_1, addusforce_r, bp_calc_btq, compute_qdipol)
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! whenever the q_l(r) were to be constructed.
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! For simple rrkj3 pseudos we duplicate the infomration contained in q(r)
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! for all q_l(r).
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!
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! This requires a little extra memory but unifies the treatment of q_l(r)
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! and allows further weaking with the augmentation charge.
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!
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IMPLICIT NONE
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!
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TYPE (pseudo_upf) :: upf
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!
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! Local variables
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!
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INTEGER :: nb, mb, ijv, ir, ilast, l, l1, l2
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!
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IF ( upf%tvanp .and. .not.upf%q_with_l ) THEN
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ALLOCATE( upf%qfuncl ( upf%mesh, upf%nbeta*(upf%nbeta+1)/2, 0:upf%nqlc-1 ) )
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upf%qfuncl = 0.0_DP
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DO nb = 1, upf%nbeta
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DO mb = nb, upf%nbeta
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! ijv is the combined (nb,mb) index
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ijv = mb * (mb-1) / 2 + nb
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l1=upf%lll(nb) ; l2=upf%lll(mb)
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! copy q(r) to the l-dependent grid
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DO l=abs(l1-l2),l1+l2,2
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upf%qfuncl(1:upf%mesh,ijv,l) = upf%qfunc(1:upf%mesh,ijv)
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END DO
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! adjust the inner values on the l-dependent grid if nqf and rinner are defined
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IF ( upf%nqf > 0 ) THEN
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DO l = abs(l1-l2),l1+l2, 2
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IF ( upf%rinner (l+1) > 0.0_dp) THEN
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DO ir = 1, upf%kkbeta
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if (upf%r(ir) <upf%rinner (l+1) ) ilast = ir
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END DO
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CALL setqfnew( upf%nqf,upf%qfcoef(1,l+1,nb,mb), ilast, upf%r, l, 2, upf%qfuncl(1,ijv,l) )
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END IF
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END DO
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END IF
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END DO
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END DO
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END IF
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END SUBROUTINE set_upf_q
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!=----------------------------------------------------------------------------=!
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END MODULE upf_to_internal
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!=----------------------------------------------------------------------------=!
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