! ! Copyright (C) 2001-2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! #include "f_defs.h" ! !---------------------------------------------------------------------- subroutine addusdens !---------------------------------------------------------------------- ! ! This routine adds to the charge density the part which is due to ! the US augmentation. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ntyp => nsp, ityp USE gvect, ONLY : nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, & ngm, nl, nlm, gg, g, eigts1, eigts2, & eigts3, ig1, ig2, ig3 USE lsda_mod, ONLY : nspin USE scf, ONLY : rho USE us, ONLY : okvan USE uspp, ONLY : becsum USE uspp_param, ONLY : lmaxq, tvanp, nh USE wvfct, ONLY : gamma_only USE wavefunctions_module, ONLY : psic ! implicit none ! ! here the local variables ! integer :: ig, na, nt, ih, jh, ijh, is ! counters real(kind=DP), allocatable :: qmod (:), ylmk0 (:,:) ! the modulus of G ! the spherical harmonics complex(kind=DP) :: skk complex(kind=DP), allocatable :: aux (:,:), qgm(:) ! work space for rho(G,nspin) ! Fourier transform of q if (.not.okvan) return call start_clock ('addusdens') allocate (aux ( ngm, nspin)) allocate (qmod( ngm)) allocate (qgm( ngm)) allocate (ylmk0( ngm, lmaxq * lmaxq)) aux (:,:) = (0.d0, 0.d0) call ylmr2 (lmaxq * lmaxq, ngm, g, gg, ylmk0) do ig = 1, ngm qmod (ig) = sqrt (gg (ig) ) enddo do nt = 1, ntyp if (tvanp (nt) ) then ijh = 0 do ih = 1, nh (nt) do jh = ih, nh (nt) #ifdef DEBUG_ADDUSDENS call start_clock ('addus:qvan2') #endif call qvan2 (ngm, ih, jh, nt, qmod, qgm, ylmk0) #ifdef DEBUG_ADDUSDENS call stop_clock ('addus:qvan2') #endif ijh = ijh + 1 do na = 1, nat if (ityp (na) .eq.nt) then ! ! Multiply becsum and qg with the correct structure factor ! #ifdef DEBUG_ADDUSDENS call start_clock ('addus:aux') #endif do is = 1, nspin do ig = 1, ngm skk = eigts1 (ig1 (ig), na) * & eigts2 (ig2 (ig), na) * & eigts3 (ig3 (ig), na) aux(ig,is)=aux(ig,is) + qgm(ig)*skk*becsum(ijh,na,is) enddo enddo #ifdef DEBUG_ADDUSDENS call stop_clock ('addus:aux') #endif endif enddo enddo enddo endif enddo ! deallocate (ylmk0) deallocate (qgm) deallocate (qmod) ! ! convert aux to real space and add to the charge density ! do is = 1, nspin psic(:) = (0.d0, 0.d0) psic( nl(:) ) = aux(:,is) if (gamma_only) psic( nlm(:) ) = conjg(aux(:,is)) call cft3 (psic, nr1, nr2, nr3, nrx1, nrx2, nrx3, 1) rho (:, is) = rho (:, is) + DREAL (psic (:) ) enddo deallocate (aux) call stop_clock ('addusdens') return end subroutine addusdens