mirror of https://gitlab.com/QEF/q-e.git
110 lines
3.1 KiB
Fortran
110 lines
3.1 KiB
Fortran
!
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! Copyright (C) 2001-2018 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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!
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!----------------------------------------------------------------------
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subroutine addusldos (ldos, becsum1)
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!----------------------------------------------------------------------
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!
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! This routine adds to the local DOS the part which is due to
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! the US augmentation.
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, ityp, ntyp => nsp
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USE cell_base, ONLY : tpiba
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USE fft_base, ONLY : dfftp
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USE fft_interfaces, ONLY : invfft
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USE gvect, ONLY : eigts1, eigts2, eigts3, mill, gg, g, ngm
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USE wavefunctions, ONLY : psic
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USE uspp, ONLY : okvan
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USE uspp_param, ONLY : upf, lmaxq, nh, nhm
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USE noncollin_module, ONLY : nspin_mag
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implicit none
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complex(DP) :: ldos (dfftp%nnr, nspin_mag)
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! local density of states
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real(DP) :: becsum1 ( (nhm * (nhm + 1) ) / 2, nat, nspin_mag)
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! input: the becsum1 ter
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!
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! here the local variables
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!
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integer :: ig, na, nt, ih, jh, ijh, is
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! counters
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real(DP), allocatable :: ylmk0 (:,:), qmod (:)
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! the spherical harmonics
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! the modulus of G
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complex(DP), allocatable :: aux (:,:), qgm (:)
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! work space
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call start_clock ('addusldos')
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allocate (aux ( ngm , nspin_mag))
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allocate (ylmk0(ngm , lmaxq * lmaxq))
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allocate (qgm ( ngm))
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allocate (qmod( ngm))
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aux (:,:) = (0.d0,0.d0)
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call ylmr2 (lmaxq * lmaxq, ngm, g, gg, ylmk0)
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do ig = 1, ngm
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qmod (ig) = sqrt (gg (ig) ) * tpiba
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enddo
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do nt = 1, ntyp
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if (upf(nt)%tvanp ) then
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ijh = 0
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do ih = 1, nh (nt)
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do jh = ih, nh (nt)
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call qvan2 (ngm, ih, jh, nt, qmod, qgm, ylmk0)
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ijh = ijh + 1
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do na = 1, nat
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if (ityp (na) .eq.nt) then
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!
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! Multiply becsum and qg with the correct structure factor
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!
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do is = 1, nspin_mag
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do ig = 1, ngm
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aux (ig, is) = aux (ig, is) + &
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qgm (ig) * becsum1 (ijh, na, is) * &
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( eigts1 (mill(1,ig), na) * &
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eigts2 (mill(2,ig), na) * &
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eigts3 (mill(3,ig), na) )
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enddo
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enddo
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endif
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enddo
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enddo
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enddo
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endif
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enddo
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!
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! convert aux to real space and adds to the charge density
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!
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if (okvan) then
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do is = 1, nspin_mag
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psic (:) = (0.d0,0.d0)
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do ig = 1, ngm
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psic (dfftp%nl (ig) ) = aux (ig, is)
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enddo
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CALL invfft ('Rho', psic, dfftp)
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call daxpy (dfftp%nnr, 1.d0, psic, 2, ldos(1,is), 2 )
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enddo
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endif
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deallocate (qmod)
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deallocate (qgm)
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deallocate (ylmk0)
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deallocate (aux)
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call stop_clock ('addusldos')
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return
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end subroutine addusldos
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