! ! 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_test !----------------------------------------------------------------------- ! ! Calculates the dielectric tensor using the finite-differences-derivative ! of the wavefunctions. This should be used only for testing purposes ! while doing a raman calculation ! USE kinds, ONLY : DP USE constants,ONLY : fpi USE cell_base,ONLY : omega, at, bg USE klist, ONLY : wk USE wvfct, ONLY : npw, igk USE symme, ONLY : symmatrix, crys_to_cart USE io_files, ONLY : iunigk USE wavefunctions_module, ONLY: evc USE efield_mod, ONLY : epsilon USE qpoint, ONLY : nksq USE eqv, ONLY : dpsi USE control_ph, ONLY : nbnd_occ USE units_ph, ONLY : lrwfc, iuwfc USE ramanm, ONLY : a1j, a2j, lrd2w, iud2w USE mp_global,ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none integer :: ibnd, ipol, jpol, nrec, ik, i1, i2 real(DP) :: w_, weight, tmp complex(DP), external :: zdotc epsilon (:,:) = 0.d0 if (nksq > 1) rewind (unit=iunigk) do ik = 1, nksq if (nksq > 1) read (iunigk) npw, igk weight = wk (ik) w_ = - fpi * weight / omega call davcio (evc, lrwfc, iuwfc, ik, -1) do ipol = 1, 6 nrec = (ipol - 1) * nksq + ik call davcio (dpsi, lrd2w, iud2w, nrec, -1) tmp = 0.d0 do ibnd = 1, nbnd_occ (ik) tmp = tmp + 2.0d0 * w_ * & real (zdotc (npw, evc (1, ibnd), 1, dpsi (1, ibnd), 1)) enddo i1 = a1j (ipol) i2 = a2j (ipol) epsilon (i1, i2) = epsilon (i1, i2) + tmp if (i1.ne.i2 ) epsilon (i2, i1) = epsilon (i2, i1) + tmp enddo enddo #ifdef __PARA call mp_sum ( epsilon, intra_pool_comm ) call mp_sum ( epsilon, inter_pool_comm ) #endif ! ! symmetrize (pass to cartesian axis first) ! ! write(6,'(/,10x,''Unsymmetrized in crystal axis '',/)') ! write(6,'(10x,''('',3f15.5,'' )'')') ((epsilon(ipol,jpol), & ! ipol=1,3),jpol=1,3) call crys_to_cart (epsilon) call symmatrix(epsilon) ! ! write(6,'(/,10x,''Symmetrized in cartesian axis '',/)') ! write(6,'(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 end do ! ! and print the result ! write(6,'(/,10x,''Dielectric constant from finite-differences'',/)') write(6,'(10x,''('',3f18.9,'' )'')') ((epsilon(ipol,jpol), & ipol=1,3),jpol=1,3) return end subroutine dielec_test