! ! 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 dynmatcc !-------------------------------------------------------------------- ! ! diagonal (q-independent) NLCC contribution to the dynamical matrix ! #include "machine.h" use pwcom USE kinds, only : DP use phcom implicit none complex(kind=DP) :: dynwrk (3 * nat, 3 * nat), wrk, exc complex(kind=DP), allocatable :: vxc (:), work(:) ! exchange and correlation potential real(kind=DP), allocatable :: v (:,:) real(kind=DP) :: q0(3), arg, etxcd, vtxcd ! integer :: i, j, ir, is, isup, isdw, ig, na, nb, nta, ntb, na_i, na_j, & nb_j, na_icart, nb_jcart, nu_i, nu_j ! ! return immediately if nlcc is not present ! if (.not.nlcc_any) return call start_clock ('dynmatcc') ! ! allocate workspace ! allocate (vxc( nrxx)) allocate (v ( nrxx , nspin)) ! call v_xc (rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, & nl, ngm, g, nspin, alat, omega, etxcd, vtxcd, v) ! if (nspin.eq.1) then is=1 do ir = 1, nrxx vxc(ir) = v(ir,is) end do else isup=1 isdw=2 do ir = 1, nrxx vxc (ir) = (v(ir,isup) + v(ir,isdw))*0.5d0 end do end if deallocate (v) ! call cft3 (vxc, nr1, nr2, nr3, nrx1, nrx2, nrx3, - 1) ! ! vxc is the spin-averaged XC potential (in G-space) ! call setv (3, 0.d0, q0, 1) call set_drhoc (q0) ! ! set_drhoc produces drc=Drho_core(G)/DG , without struct.fact. ! call setv (18 * nat * nat, 0.d0, dynwrk, 1) allocate (work ( nrxx)) do na = 1, nat nta = ityp (na) call setv (2 * nrxx, 0.d0, work, 1) do ig = 1, ngm arg = tpi * (g (1, ig) * tau (1, na) + g (2, ig) * tau (2, na) & + g (3, ig) * tau (3, na) ) exc = DCMPLX (cos (arg), - sin (arg) ) * tpiba2 work (ig) = drc (ig, nta) * exc * conjg (vxc (nl (ig) ) ) enddo do i = 1, 3 na_i = 3 * (na - 1) + i do j = 1, 3 na_j = 3 * (na - 1) + j do ig = 1, ngm dynwrk (na_i, na_j) = dynwrk (na_i, na_j) - g(i, ig) * g(j, ig) & * work (ig) enddo enddo enddo enddo #ifdef __PARA call reduce (18 * nat * nat, dynwrk) #endif ! ! divide by omega ! call DSCAL (18 * nat * nat, omega, dynwrk, 1) ! ! calculate drc for later use in calculation of non diagonal term ! call set_drhoc (xq) ! ! rotate in the pattern basis and add to dynmat ! do nu_i = 1, 3 * nat do nu_j = 1, 3 * nat wrk = (0.d0, 0.d0) do nb_jcart = 1, 3 * nat do na_icart = 1, 3 * nat wrk = wrk + conjg (u (na_icart, nu_i) ) * dynwrk (na_icart, & nb_jcart) * u (nb_jcart, nu_j) enddo enddo dyn (nu_i, nu_j) = dyn (nu_i, nu_j) + wrk enddo enddo ! deallocate (work) deallocate (vxc) call stop_clock ('dynmatcc') return end subroutine dynmatcc