! ! 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 dielec() !----------------------------------------------------------------------- ! ! calculates the dielectric tensor ! USE kinds, only : DP USE io_global, ONLY : stdout USE constants, ONLY: fpi USE cell_base, ONLY: omega USE klist, ONLY: wk USE symme, ONLY: symmatrix, crys_to_cart USE wvfct, ONLY: npwx USE buffers, ONLY : get_buffer USE noncollin_module, ONLY : npol USE efield_mod, ONLY : epsilon USE units_ph, ONLY : lrdwf, iudwf, lrebar, iuebar USE eqv, ONLY : dpsi, dvpsi USE qpoint, ONLY : nksq, ikks USE ph_restart, ONLY : ph_writefile USE control_lr, ONLY : nbnd_occ USE control_ph, ONLY : done_epsil, epsil USE mp_pools, ONLY : inter_pool_comm USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum implicit none integer :: ibnd, ipol, jpol, nrec, ik, ikk, ierr ! counter on polarizations ! counter on records ! counter on k points real(DP) :: w, weight IF (.NOT.epsil.OR.done_epsil) RETURN call start_clock ('dielec') epsilon(:,:) = 0.d0 do ik = 1, nksq ikk=ikks(ik) weight = wk (ikk) w = fpi * weight / omega do ipol = 1, 3 nrec = (ipol - 1) * nksq + ik call get_buffer(dvpsi, lrebar, iuebar, nrec) do jpol = 1, 3 nrec = (jpol - 1) * nksq + ik call get_buffer (dpsi, lrdwf, iudwf, nrec) do ibnd = 1, nbnd_occ (ikk) ! ! this is the real part of ! ! FIXME: use zgemm instead of dot_product epsilon(ipol,jpol)=epsilon(ipol,jpol)-4.d0*w* DBLE( & dot_product(dvpsi(:,ibnd),dpsi(:,ibnd)) ) enddo enddo enddo enddo call mp_sum ( epsilon, intra_bgrp_comm ) call mp_sum ( epsilon, inter_pool_comm ) ! ! symmetrize ! ! WRITE( stdout,'(/,10x,"Unsymmetrized in crystal axis ",/)') ! WRITE( stdout,'(10x,"(",3f15.5," )")') ((epsilon(ipol,jpol), ! + ipol=1,3),jpol=1,3) call crys_to_cart (epsilon) call symmatrix ( epsilon ) ! ! pass to cartesian axis ! ! WRITE( stdout,'(/,10x,"Symmetrized in cartesian axis ",/)') ! WRITE( stdout,'(10x,"(",3f15.5," )")') ((epsilon(ipol,jpol), ! + ipol=1,3),jpol=1,3) ! ! add the diagonal part ! do ipol = 1, 3 epsilon (ipol, ipol) = epsilon (ipol, ipol) + 1.d0 enddo ! ! and print the result ! done_epsil=.TRUE. CALL summarize_epsilon() CALL ph_writefile('tensors',0,0,ierr) call stop_clock ('dielec') return end subroutine dielec