! ! 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 newdq (dvscf, npe) !---------------------------------------------------------------------- ! ! This routine computes the contribution of the selfconsistent ! change of the potential to the known part of the linear ! system and adds it to dvpsi. ! #include "machine.h" use pwcom use allocate use parameters, only : DP use phcom implicit none ! ! The dummy variables ! integer :: npe ! input: the number of perturbations complex(kind=DP) :: dvscf (nrxx, nspin, npe) ! input: the change of the self ! consistent pot. ! ! And the local variables ! integer :: na, ig, nt, ir, ipert, is, ih, jh ! counter on atoms ! counter on G vectors ! counter on atomic types ! counter on real mesh ! counter on perturbations ! counter on spin ! counter on beta functions ! counter on beta functions real(kind=DP), pointer :: qmod (:), qg (:,:), ylmk0 (:,:) ! the modulus of q+G ! the values of q+G ! the spherical harmonics complex(kind=DP) :: ZDOTC ! the scalar product function complex(kind=DP), pointer :: aux1 (:), aux2 (:,:), veff (:) ! space for several quantities ! space for veff ! a mesh space for the FFT of the V_eff if (.not.okvan) return call setv (2 * nhm * nhm * 3 * nat * nspin, 0.0d0, int3, 1) call start_clock ('newdq') call mallocate(aux1 , ngm) call mallocate(aux2 , ngm , nspin) call mallocate(veff , nrxx) call mallocate(ylmk0 , ngm , lqx * lqx) call mallocate(qmod , ngm) if (.not.lgamma) call mallocate(qg ,3, ngm) ! ! first compute the spherical harmonics ! if (.not.lgamma) then call setqmod (ngm, xq, g, qmod, qg) call ylmr2 (lqx * lqx, ngm, qg, qmod, ylmk0) do ig = 1, ngm qmod (ig) = sqrt (qmod (ig) ) enddo else call ylmr2 (lqx * lqx, ngm, g, gg, ylmk0) do ig = 1, ngm qmod (ig) = sqrt (gg (ig) ) enddo endif ! ! and for each perturbation of this irreducible representation ! integrate the change of the self consistent potential and ! the Q functions ! do ipert = 1, npe do is = 1, nspin do ir = 1, nrxx veff (ir) = dvscf (ir, is, ipert) enddo call cft3 (veff, nr1, nr2, nr3, nrx1, nrx2, nrx3, - 1) do ig = 1, ngm aux2 (ig, is) = veff (nl (ig) ) enddo enddo do nt = 1, ntyp if (tvanp (nt) ) then do ih = 1, nh (nt) do jh = ih, nh (nt) call qvan2 (ngm, ih, jh, nt, qmod, qgm, ylmk0) do na = 1, nat if (ityp (na) .eq.nt) then do ig = 1, ngm aux1(ig)=qgm(ig)*eigts1(ig1(ig),na)*eigts2(ig2( & ig),na)*eigts3(ig3(ig),na)*eigqts(na) enddo do is = 1, nspin int3(ih,jh,ipert,na,is)=omega*ZDOTC(ngm,aux1,1, & aux2 (1, is), 1) enddo ! ! ps contain the integral of V_loc and Q_nm ! endif enddo enddo enddo do na = 1, nat if (ityp (na) .eq.nt) then ! ! We use the symmetry properties of the ps factor ! do ih = 1, nh (nt) do jh = ih, nh (nt) do is = 1, nspin int3 (jh,ih,ipert,na,is)=int3(ih,jh,ipert,na,is) enddo enddo enddo endif enddo endif enddo enddo #ifdef PARA call reduce (2 * nhm * nhm * 3 * nat * nspin, int3) #endif ! do ih = 1,nh(1) ! do jh=1,nh(1) ! write(6,*) int3(jh,ih,1,1,1) ! enddo ! enddo ! call stop_ph(.true.) if (.not.lgamma) call mfree (qg) call mfree (qmod) call mfree (ylmk0) call mfree (veff) call mfree (aux2) call mfree (aux1) call stop_clock ('newdq') return end subroutine newdq