! ! 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 dv_of_drho (mode, dvscf, flag) !----------------------------------------------------------------------- ! ! This routine computes the change of the self consistent potential ! due to the perturbation. ! USE kinds, ONLY : DP USE constants, ONLY : e2, fpi USE gvect, ONLY : nrxx, nr1, nr2, nr3, nrx1, nrx2, nrx3, & nl, ngm, g,nlm USE cell_base, ONLY : alat, tpiba2 USE noncollin_module, ONLY : nspin_lsda, nspin_mag, nspin_gga USE funct, ONLY : dft_is_gradient USE scf, ONLY : rho, rho_core USE eqv, ONLY : dmuxc USE nlcc_gw, ONLY : nlcc_any USE qpoint, ONLY : xq USE gc_gw, ONLY : grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s USE control_gw, ONLY : lrpa USE control_flags, only : gamma_only !OBM: gamma_only is disregarded for phonon calculations, TDDFPT purposes only implicit none integer :: mode ! input: the mode to do complex(DP), intent(inout):: dvscf (nrxx, nspin_mag) ! input: the change of the charge, ! output: change of the potential logical :: flag ! input: if true add core charge integer :: ir, is, is1, ig ! counter on r vectors ! counter on spin polarizations ! counter on g vectors real(DP) :: qg2, fac ! the modulus of (q+G)^2 ! the structure factor complex(DP), allocatable :: dvaux (:,:), drhoc (:) ! the change of the core charge complex(DP), allocatable :: dvhart (:,:) !required in gamma_only call start_clock ('dv_of_drho') allocate (dvaux( nrxx, nspin_mag)) dvaux (:,:) = (0.d0, 0.d0) if (flag) allocate (drhoc( nrxx)) ! ! the exchange-correlation contribution is computed in real space ! if (lrpa) goto 111 fac = 1.d0 / DBLE (nspin_lsda) if (nlcc_any.and.flag) then !HL no shifting cores again !if (mode > 0) call addcore (mode, drhoc) do is = 1, nspin_lsda rho%of_r(:, is) = rho%of_r(:, is) + fac * rho_core (:) dvscf(:, is) = dvscf(:, is) + fac * drhoc (:) enddo endif do is = 1, nspin_mag do is1 = 1, nspin_mag do ir = 1, nrxx dvaux(ir,is) = dvaux(ir,is) + dmuxc(ir,is,is1) * dvscf(ir,is1) enddo enddo enddo ! ! add gradient correction to xc, NB: if nlcc is true we need to add here ! its contribution. grho contains already the core charge ! if ( dft_is_gradient() ) call dgradcorr & (rho%of_r, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, xq, & dvscf, nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, nspin_mag, nspin_gga, & nl, ngm, g, alat, dvaux) if (nlcc_any.and.flag) then do is = 1, nspin_lsda rho%of_r(:, is) = rho%of_r(:, is) - fac * rho_core (:) dvscf(:, is) = dvscf(:, is) - fac * drhoc (:) enddo endif 111 continue ! ! copy the total (up+down) delta rho in dvscf(*,1) and go to G-space ! if (nspin_mag == 2) then dvscf(:,1) = dvscf(:,1) + dvscf(:,2) end if ! call cft3 (dvscf, nr1, nr2, nr3, nrx1, nrx2, nrx3, -1) ! ! hartree contribution is computed in reciprocal space ! if (gamma_only) then allocate(dvhart(nrxx,nspin_mag)) dvhart(:,:) = (0.d0,0.d0) do is = 1, nspin_lsda do ig = 1, ngm qg2 = (g(1,ig)+xq(1))**2 + (g(2,ig)+xq(2))**2 + (g(3,ig)+xq(3))**2 if (qg2 > 1.d-8) then dvhart(nl(ig),is) = e2 * fpi * dvscf(nl(ig),1) / (tpiba2 * qg2) dvhart(nlm(ig),is)=conjg(dvhart(nl(ig),is)) endif enddo ! ! and transformed back to real space ! call cft3 (dvhart (1, is), nr1, nr2, nr3, nrx1, nrx2, nrx3, +1) enddo ! ! at the end the two contributes are added dvscf = dvaux + dvhart !OBM : Again not totally convinced about this trimming. !dvscf (:,:) = cmplx(DBLE(dvscf(:,:)),0.0d0,dp) deallocate(dvhart) else do is = 1, nspin_lsda call cft3 (dvaux (1, is), nr1, nr2, nr3, nrx1, nrx2, nrx3, - 1) do ig = 1, ngm qg2 = (g(1,ig)+xq(1))**2 + (g(2,ig)+xq(2))**2 + (g(3,ig)+xq(3))**2 if (qg2 > 1.d-8) then dvaux(nl(ig),is) = dvaux(nl(ig),is) + & e2 * fpi * dvscf(nl(ig),1) / (tpiba2 * qg2) !this is where we need to put in the truncation !v(k) = e2*fpi/k2{1 - e^{-k_{xq}*zcut}cos(kz*z_c)} !FORTRAN !kxy = sqrt((g(1,ig) + xq(1))**2 + (g(2,ig) + xq(1))**2) !kz = (g(3,ig)) !spal = 1.0d0 - EXP(-kxy*zcut)*cos(kz*zcut) !dvaux(nl(ig),is) = dvaux(nl(ig),is) + & ! e2 * fpi * dvscf(nl(ig),1) / (tpiba2 * qg2) * dcmplx(spal, 0.0d0) endif enddo ! ! and transformed back to real space ! call cft3 (dvaux (1, is), nr1, nr2, nr3, nrx1, nrx2, nrx3, +1) enddo ! ! at the end the two contributes are added dvscf (:,:) = dvaux (:,:) endif ! if (flag) deallocate (drhoc) deallocate (dvaux) call stop_clock ('dv_of_drho') return end subroutine dv_of_drho