! ! 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 dv_of_drho (mode, dvscf, flag) !----------------------------------------------------------------------- ! ! This routine computes the change of the self consistent potential ! due to the perturbation. ! #include "f_defs.h" use funct use pwcom USE kinds, only : DP use phcom use eff_v, only : rho_veff implicit none integer :: mode ! input: the mode to do complex(kind=DP) :: dvscf (nrxx, nspin) ! 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(kind=DP) :: qg2, fac, ttd ! the modulus of (q+G)^2 ! the structure factor ! constant 2/3 complex(kind=DP), allocatable :: dvaux (:,:), drhoc (:),& dv_tfvw (:,:) ! auxiliary variable for potential ! the change of the core charge ! auxiliary variable for derivation of charge density ! real(kind=dp) :: rhotot ! call start_clock ('dv_of_drho') allocate (dvaux( nrxx, nspin), dv_tfvw( nrxx, nspin)) allocate (drhoc( nrxx)) ! dv_tfvw = dvscf ! ! the exchange-correlation contribution is computed in real space ! dvaux (:,:) = (0.d0, 0.d0) fac = 1.d0 / float (nspin) if (nlcc_any.and.flag) then call addcore (mode, drhoc) do is = 1, nspin rho(:, is) = rho(:, is) + fac * rho_core (:) dvscf(:, is) = dvscf(:, is) + fac * drhoc (:) enddo endif ! allocate ( dmuxc(nrxx, nspin, nspin) ) dmuxc(:,:,:) = 0.d0 do ir = 1, nrxx rhotot = rho (ir, nspin) + rho_core (ir) if (rhotot.gt.1.d-30) dmuxc (ir, 1, 1) = dmxc (rhotot) if (rhotot.lt. - 1.d-30) dmuxc (ir, 1, 1) = - dmxc ( - rhotot) enddo do is = 1, nspin do is1 = 1, nspin do ir = 1, nrxx dvaux(ir,is) = dvaux(ir,is) + dmuxc(ir,is,is1) * dvscf(ir,is1) enddo enddo enddo ! deallocate ( dmuxc ) ! ! add gradient correction to xc, NB: if nlcc is true we need to add here ! its contribution. grho contains already the core charge ! ! if (igcx /= 0 .or. igcc /= 0) call dgradcorr & ! (rho, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, xq, & ! dvscf, nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, nspin, nl, ngm, g, & ! alat, omega, dvaux) if (nlcc_any.and.flag) then do is = 1, nspin rho(:, is) = rho(:, is) - fac * rho_core (:) dvscf(:, is) = dvscf(:, is) - fac * drhoc (:) enddo endif ! ! copy the total (up+down) delta rho in dvscf(*,1) and go to G-space ! if (nspin == 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 ! do is = 1, nspin 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) ! dvaux(nl(ig),is) = e2 * fpi * dvscf(nl(ig),1) / (tpiba2 * qg2) endif enddo ! ! and transformed back to real space ! call cft3 (dvaux (1, is), nr1, nr2, nr3, nrx1, nrx2, nrx3, +1) enddo ! ! TFvW contribution is computed in real space ! ttd = 2.d0/3.d0 is = 1 dv_tfvw(:, is) = ttd * (0.125d0/ttd*fpi**2)**ttd * dv_tfvw (:, is) & * ( abs(rho_veff(:,is))** (-ttd/2.d0) ) ! dv_tfvw(:, is) = ttd * (0.125d0/ttd*fpi**2)**ttd * dv_tfvw (:, is) & ! * ( abs(rho(:,is)+rho_core(:))** (-ttd/2.d0) ) ! ! at the end the three contributes are added ! dvscf (:,:) = dvaux (:,:) + dv_tfvw (:,:) ! deallocate (drhoc) deallocate (dvaux) call stop_clock ('dv_of_drho') return end subroutine dv_of_drho