! ! Copyright (C) 2001 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 . ! ! !---------------------------------------------------------------------- subroutine addusddens (drhoscf, dbecsum, irr, mode0, npe, iflag) !---------------------------------------------------------------------- ! ! This routine adds to the change of the charge and of the ! magnetization densities the part due to the US augmentation. ! It assumes that the array dbecsum has already accumulated the ! change of the becsum term. ! #include "f_defs.h" ! USE ions_base, ONLY : nat, ityp, ntyp => nsp use pwcom USE wavefunctions_module, ONLY: psic use phcom USE kinds, only : DP USE uspp_param, ONLY: upf, lmaxq, nh, nhm implicit none ! ! the dummy variables ! integer :: iflag, npe ! input: if zero does not compute drho ! input: the number of perturbations complex(DP) :: drhoscf (nrxx, nspin, npe), & dbecsum (nhm*(nhm+1)/2, nat, nspin, npe) ! inp/out: change of the charge density !input: sum over kv of bec integer :: irr, mode0 ! input:the index of the irreducible repr. ! input:the mode of the representation ! ! here the local variables ! integer :: ig, na, nt, ih, jh, ir, mu, mode, ipert, is, ijh, nspin0 ! counter on G vectors ! counter on atoms ! counter on atomic type ! counter on beta functions ! counter on beta functions ! counter on r vectors ! pointer on modes ! pointer on the mode ! counter on perturbations ! counter on spin ! counter on combined beta functions real(DP), allocatable :: qmod (:), qpg (:,:), ylmk0 (:,:) ! the modulus of q+G ! the values of q+G ! the spherical harmonics complex(DP) :: fact, zsum, bb, alpha, alpha_0, u1, u2, u3 ! auxiliary variables complex(DP), allocatable :: sk (:), qgm(:), drhous (:,:), aux (:,:,:) ! the structure factor ! q_lm(G) ! contain the charge of drho ! auxiliary variable for drho(G) if (.not.okvan) return nspin0=nspin if (nspin==4.and..not.domag) nspin0=1 call start_clock ('addusddens') allocate (aux( ngm , nspin , npertx)) allocate (sk ( ngm)) allocate (ylmk0(ngm , lmaxq * lmaxq)) allocate (qgm( ngm)) allocate (qmod( ngm)) if (.not.lgamma) allocate (qpg( 3 , ngm)) ! WRITE( stdout,*) aux, ylmk0, qmod ! ! And then we compute the additional charge in reciprocal space ! if (.not.lgamma) then call setqmod (ngm, xq, g, qmod, qpg) call ylmr2 (lmaxq * lmaxq, ngm, qpg, qmod, ylmk0) do ig = 1, ngm qmod (ig) = sqrt (qmod (ig) ) enddo else call ylmr2 (lmaxq * lmaxq, ngm, g, gg, ylmk0) do ig = 1, ngm qmod (ig) = sqrt (gg (ig) ) enddo endif fact = 0.5d0 * CMPLX (0.d0, - tpiba) aux(:,:,:) = (0.d0, 0.d0) do nt = 1, ntyp if (upf(nt)%tvanp ) then ijh = 0 do ih = 1, nh (nt) do jh = ih, nh (nt) call qvan2 (ngm, ih, jh, nt, qmod, qgm, ylmk0) ijh = ijh + 1 do na = 1, nat if (ityp (na) .eq.nt) then mu = 3 * (na - 1) ! ! calculate the structure factor ! do ig = 1, ngm sk (ig) = eigts1 (ig1 (ig), na) * & eigts2 (ig2 (ig), na) * & eigts3 (ig3 (ig), na) * & eigqts (na) * qgm (ig) enddo ! ! And qgmq and becp and dbecq ! do ipert = 1, npert (irr) do is = 1, nspin0 mode = mode0 + ipert zsum = dbecsum (ijh, na, is, ipert) u1 = u (mu + 1, mode) u2 = u (mu + 2, mode) u3 = u (mu + 3, mode) if (abs(u1) + abs(u2) + abs(u3) .gt.1d-12 .and. & iflag.eq.1) then bb = becsum (ijh, na, is) zsum = zsum + 0.5d0 * & ( alphasum (ijh, 1, na, is) * u1 & + alphasum (ijh, 2, na, is) * u2 & + alphasum (ijh, 3, na, is) * u3) u1 = u1 * fact u2 = u2 * fact u3 = u3 * fact alpha_0 = xq(1)*u1 + xq(2)*u2 + xq(3)*u3 do ig = 1, ngm alpha = alpha_0 + & g(1,ig)*u1 + g(2,ig)*u2 + g(3,ig)*u3 aux(ig,is,ipert) = aux(ig,is,ipert) + & (zsum + alpha*bb) * sk(ig) enddo else call ZAXPY (ngm, zsum, sk, 1, aux(1,is,ipert), 1) endif enddo enddo endif enddo enddo enddo endif enddo ! ! convert aux to real space ! do ipert = 1, npert (irr) mu = mode0 + ipert do is = 1, nspin0 psic(:) = (0.d0, 0.d0) do ig = 1, ngm psic (nl (ig) ) = aux (ig, is, ipert) enddo call cft3 (psic, nr1, nr2, nr3, nrx1, nrx2, nrx3, 1) call DAXPY (2*nrxx, 2.d0, psic, 1, drhoscf(1,is,ipert), 1) enddo enddo if (.not.lgamma) deallocate (qpg) deallocate (qmod) deallocate (qgm) deallocate (ylmk0) deallocate (sk) deallocate (aux) if (iflag == 0) then allocate (drhous( nrxx, nspin)) do ipert = 1, npert (irr) mu = mode0 + ipert call davcio (drhous, lrdrhous, iudrhous, mu, -1) call DAXPY (2*nrxx*nspin, 1.d0, drhous, 1, drhoscf(1,1,ipert), 1) end do deallocate (drhous) end if call stop_clock ('addusddens') return end subroutine addusddens