! ! 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 compute_becalp (becq, alpq) !--------------------------------------------------------------------- ! ! This routine is used only if .not.lgamma and in this case ! computes the scalar product of vkb and psi_{k+q}, and of ! the derivative of vkb and psi_{k+q} ! #include "f_defs.h" use pwcom USE noncollin_module, ONLY : noncolin, npol USE kinds, only : DP USE io_files, ONLY: iunigk use phcom implicit none complex(DP) :: becq(nkb, npol, nbnd, nksq), alpq(nkb,npol,nbnd,3,nksq) ! the becp with psi_{k+q} ! the alphap with psi_{k+q} integer :: ik, ikq, ipol, ibnd, ig, ios ! counter on k points ! counter on polarizations, bands and ! used for i/o control complex(DP) :: fact complex(DP), allocatable :: aux (:,:) ! if (lgamma) return allocate (aux ( npwx*npol , nbnd)) if (nksq.gt.1) rewind (iunigk) do ik = 1, nksq ikq = 2 * ik if (nksq.gt.1) then read (iunigk, err = 100, iostat = ios) npw, igk 100 call errore ('compute_becalp', 'reading igk', abs (ios) ) read (iunigk, err = 200, iostat = ios) npwq, igkq 200 call errore ('compute_becalp', 'reading igkq', abs (ios) ) endif call init_us_2 (npwq, igkq, xk (1, ikq), vkb) call davcio (evq, lrwfc, iuwfc, ikq, - 1) IF (noncolin) THEN call ccalbec_nc(nkb,npwx,npwq,npol,nbnd,becq(1,1,1,ik),vkb,evq) ELSE call ccalbec (nkb, npwx, npwq, nbnd, becq(1, 1, 1,ik), vkb, evq) END IF do ipol = 1, 3 aux=(0.d0,0.d0) do ibnd = 1, nbnd do ig = 1, npwq aux (ig, ibnd) = evq (ig, ibnd) * & (xk (ipol, ikq) + g (ipol, igkq(ig) ) ) enddo IF (noncolin) THEN do ig = 1, npwq aux (ig+npwx, ibnd) = evq (ig+npwx, ibnd) * & (xk (ipol, ikq) + g (ipol, igkq(ig) ) ) enddo ENDIF enddo IF (noncolin) THEN call ccalbec_nc(nkb,npwx,npwq,npol,nbnd,alpq(1,1,1,ipol,ik),vkb, aux) ELSE call ccalbec (nkb, npwx, npwq, nbnd, alpq(1,1,1,ipol,ik),vkb, aux) END IF enddo enddo fact = CMPLX (0.d0, tpiba) call ZSCAL (nkb * nbnd * 3 * nksq * npol, fact, alpq, 1) deallocate (aux) return end subroutine compute_becalp