! ! 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, 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. It calculates Eq. B31 of Ref [1]. ! If called from drho (iflag=1), dbecsum and drhoscf contain the ! orthogonalization contribution to the change of the wavefunctions ! and the terms with alphasum and becsum are added. If called ! from solve_* (iflag=0) drhoscf and dbecsum contain the contribution ! of the solution of the linear system and the terms due to alphasum ! and becsum are not added. In this case the change of the charge ! calculated by drho (called \Delta \rho in [1]) is read from file ! and added. The contribution of the change of ! the Fermi energy is not calculated here but added later by ef_shift. ! [1] PRB 64, 235118 (2001). ! ! USE kinds, only : DP USE gvect, ONLY : gg, ngm, nrxx, nr1, nr2, nr3, nrx1, nrx2, nrx3, & nl, g, eigts1, eigts2, eigts3, ig1, ig2, ig3 USE uspp, ONLY : okvan, becsum USE cell_base, ONLY : tpiba USE ions_base, ONLY : nat, ityp, ntyp => nsp USE wavefunctions_module, ONLY: psic USE uspp_param, ONLY: upf, lmaxq, nh, nhm USE paw_variables, ONLY : okpaw USE modes, ONLY : u USE qpoint, ONLY : xq, eigqts USE gwus, ONLY : becsumort, alphasum USE units_gw, ONLY : iudrhous, lrdrhous USE control_gw, ONLY : lgamma USE noncollin_module, ONLY : nspin_mag 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_mag), & dbecsum (nhm*(nhm+1)/2, nat, nspin_mag) ! inp/out: change of the charge density !input: sum over kv of bec integer :: mode0 ! input:the mode of the representation ! ! here the local variables ! integer :: ig, na, nt, ih, jh, mu, mode, ipert, is, ijh ! 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 call start_clock ('addusddens') allocate (aux( ngm , nspin_mag , npe)) 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 = cmplx (0.d0, - tpiba, kind=DP) 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) !HL qvan2 calcs: q(g,i,j) = sum_lm (-i)^l ap(lm,i,j) yr_lm(g^) qrad(g,l,i,j) ijh = ijh + 1 do na = 1, nat if (ityp (na) .eq.nt) then mu = 3 * (na - 1) ! ! calculate the structure factor ! !HL commenting sk (ig) !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, npe do is = 1, nspin_mag mode = mode0 + ipert if (iflag==1) then zsum = dbecsum (ijh, na, is) else zsum = 2.0_DP*dbecsum (ijh, na, is) endif !HL !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 !+ & ! ( alphasum (ijh, 1, na, is) * u1 & ! + alphasum (ijh, 2, na, is) * u2 & ! + alphasum (ijh, 3, na, is) * u3) IF (okpaw) becsumort(ijh,na,is,mode) = zsum ! 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) IF (okpaw.and.iflag==1) & becsumort(ijh,na,is,mode) = zsum endif enddo enddo endif enddo enddo enddo endif enddo ! ! convert aux to real space ! !HL again freezing ipert do ipert = 1, npe mu = mode0 + ipert do is = 1, nspin_mag 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, 1.0_DP, psic, 1, drhoscf(1,is), 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_mag)) do ipert = 1, npe mu = mode0 + ipert call davcio (drhous, lrdrhous, iudrhous, mu, -1) call daxpy (2*nrxx*nspin_mag, 1.d0, drhous, 1, drhoscf(1,1), 1) end do deallocate (drhous) end if call stop_clock ('addusddens') return end subroutine addusddens