mirror of https://gitlab.com/QEF/q-e.git
141 lines
3.8 KiB
Fortran
141 lines
3.8 KiB
Fortran
!
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! Copyright (C) 2001-2006 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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#include "f_defs.h"
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!
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!----------------------------------------------------------------------
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SUBROUTINE addusdens()
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!----------------------------------------------------------------------
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!
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USE realus, ONLY: tqr, addusdens_r
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!
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IMPLICIT NONE
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!
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IF ( tqr ) THEN
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CALL addusdens_r()
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ELSE
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CALL addusdens_g()
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END IF
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!
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RETURN
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!
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END SUBROUTINE addusdens
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!
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!----------------------------------------------------------------------
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subroutine addusdens_g
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!----------------------------------------------------------------------
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!
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! This routine adds to the charge density 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, ntyp => nsp, ityp
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USE gvect, ONLY : nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, &
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ngm, nl, nlm, gg, g, eigts1, eigts2, &
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eigts3, ig1, ig2, ig3
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USE lsda_mod, ONLY : nspin
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USE spin_orb, ONLY : domag
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USE noncollin_module, ONLY : noncolin
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USE scf, ONLY : rho
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USE uspp, ONLY : becsum, okvan
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USE uspp_param, ONLY : lmaxq, tvanp, nh
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USE wvfct, ONLY : gamma_only
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USE wavefunctions_module, ONLY : psic
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!
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implicit none
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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, nspin0
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! counters
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real(DP), allocatable :: qmod (:), ylmk0 (:,:)
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! the modulus of G
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! the spherical harmonics
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complex(DP) :: skk
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complex(DP), allocatable :: aux (:,:), qgm(:)
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! work space for rho(G,nspin)
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! Fourier transform of q
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if (.not.okvan) return
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call start_clock ('addusdens')
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nspin0=nspin
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if (noncolin.and..not.domag) nspin0=1
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allocate (aux ( ngm, nspin0))
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allocate (qmod( ngm))
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allocate (qgm( ngm))
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allocate (ylmk0( ngm, lmaxq * lmaxq))
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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) )
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enddo
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do nt = 1, ntyp
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if (tvanp (nt) ) 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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#ifdef DEBUG_ADDUSDENS
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call start_clock ('addus:qvan2')
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#endif
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call qvan2 (ngm, ih, jh, nt, qmod, qgm, ylmk0)
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#ifdef DEBUG_ADDUSDENS
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call stop_clock ('addus:qvan2')
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#endif
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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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#ifdef DEBUG_ADDUSDENS
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call start_clock ('addus:aux')
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#endif
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do is = 1, nspin0
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do ig = 1, ngm
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skk = eigts1 (ig1 (ig), na) * &
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eigts2 (ig2 (ig), na) * &
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eigts3 (ig3 (ig), na)
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aux(ig,is)=aux(ig,is) + qgm(ig)*skk*becsum(ijh,na,is)
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enddo
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enddo
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#ifdef DEBUG_ADDUSDENS
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call stop_clock ('addus:aux')
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#endif
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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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deallocate (ylmk0)
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deallocate (qgm)
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deallocate (qmod)
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!
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! convert aux to real space and add to the charge density
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!
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do is = 1, nspin0
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psic(:) = (0.d0, 0.d0)
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psic( nl(:) ) = aux(:,is)
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if (gamma_only) psic( nlm(:) ) = CONJG(aux(:,is))
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call cft3 (psic, nr1, nr2, nr3, nrx1, nrx2, nrx3, 1)
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rho (:, is) = rho (:, is) + DBLE (psic (:) )
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enddo
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deallocate (aux)
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call stop_clock ('addusdens')
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return
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end subroutine addusdens_g
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