! ! Copyright (C) 2003 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 . ! #include "f_defs.h" ! !----------------------------------------------------------------------- subroutine vloc_psi(lda, n, m, psi, v, hpsi) !----------------------------------------------------------------------- ! USE kinds, only : DP USE gsmooth, ONLY : nls, nlsm, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, nrxxs USE wvfct, ONLY : igk USE wavefunctions_module, ONLY: psic ! implicit none ! integer :: lda, n, m complex(kind=DP) :: psi (lda, m), hpsi (lda, m) real(kind=DP) :: v(nrxxs) ! complex(kind=DP) :: fp, fm integer :: ibnd, j ! counters call start_clock ('vloc_psi') ! ! the local potential V_Loc psi. First bring psi to real space ! do ibnd = 1, m, 2 psic(:) = (0.d0, 0.d0) if (ibnd < m) then ! two ffts at the same time do j = 1, n psic (nls (igk(j))) = psi(j, ibnd) + (0.0,1.d0)*psi(j, ibnd+1) psic (nlsm(igk(j))) = conjg(psi(j, ibnd) - (0.0,1.d0)*psi(j, ibnd+1)) enddo else do j = 1, n psic (nls (igk(j))) = psi(j, ibnd) psic (nlsm(igk(j))) = conjg(psi(j, ibnd)) enddo end if call cft3s (psic, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, 2) ! ! product with the potential v on the smooth grid ! do j = 1, nrxxs psic (j) = psic (j) * v(j) enddo ! ! back to reciprocal space ! call cft3s (psic, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, - 2) ! ! addition to the total product ! if (ibnd < m) then ! two ffts at the same time do j = 1, n fp = (psic (nls(igk(j))) + psic (nlsm(igk(j))))*0.5d0 fm = (psic (nls(igk(j))) - psic (nlsm(igk(j))))*0.5d0 hpsi (j, ibnd) = hpsi (j, ibnd) + cmplx(DREAL(fp), DIMAG(fm)) hpsi (j, ibnd+1) = hpsi (j, ibnd+1) + cmplx(DIMAG(fp),-DREAL(fm)) enddo else do j = 1, n hpsi (j, ibnd) = hpsi (j, ibnd) + psic (nls(igk(j))) enddo end if enddo call stop_clock ('vloc_psi') return end subroutine vloc_psi