! ! Copyright (C) 2001-2008 Quantum ESPRESSO 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 . ! !----------------------------------------------------------------------- subroutine incdrhoscf (drhoscf, weight, ik, dbecsum) !----------------------------------------------------------------------- ! ! This routine computes the change of the charge density due to the ! perturbation. It is called at the end of the computation of the ! change of the wavefunction for a given k point. ! USE kinds, only : DP USE cell_base, ONLY : omega USE ions_base, ONLY : nat USE gsmooth, ONLY : nrxxs, nls, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s USE wvfct, ONLY : npw, igk USE uspp_param,ONLY: nhm USE wavefunctions_module, ONLY: evc USE eqv, ONLY : dpsi USE qpoint, ONLY : npwq, igkq, ikks USE control_gw, ONLY : nbnd_occ implicit none integer :: ik ! input: the k point real(DP) :: weight ! input: the weight of the k point complex(DP) :: drhoscf (nrxxs), dbecsum (nhm*(nhm+1)/2,nat) ! output: the change of the charge densit ! inp/out: the accumulated dbec ! ! here the local variable ! real(DP) :: wgt ! the effective weight of the k point complex(DP), allocatable :: psi (:), dpsic (:) ! the wavefunctions in real space ! the change of wavefunctions in real space integer :: ibnd, ikk, ir, ig ! counters call start_clock ('incdrhoscf') allocate (dpsic( nrxxs)) allocate (psi ( nrxxs)) wgt = 2.d0 * weight / omega ikk = ikks(ik) ! ! dpsi contains the perturbed wavefunctions of this k point ! evc contains the unperturbed wavefunctions of this k point ! do ibnd = 1, nbnd_occ (ikk) psi (:) = (0.d0, 0.d0) do ig = 1, npw psi (nls (igk (ig) ) ) = evc (ig, ibnd) enddo call cft3s (psi, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, + 2) dpsic(:) = (0.d0, 0.d0) do ig = 1, npwq dpsic (nls (igkq (ig) ) ) = dpsi (ig, ibnd) enddo call cft3s (dpsic, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, + 2) do ir = 1, nrxxs drhoscf (ir) = drhoscf (ir) + wgt * CONJG(psi (ir) ) * dpsic (ir) enddo enddo ! HL adds B15 of DalCorso. call addusdbec (ik, weight, dpsi, dbecsum) deallocate (psi) deallocate (dpsic) call stop_clock ('incdrhoscf') return end subroutine incdrhoscf