! ! 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 n_plane_waves (ecutwfc, tpiba2, nks, nkstot, xk, g, ngm, & npwx, ngk) !----------------------------------------------------------------------- ! ! Find number of plane waves for each k-point ! USE kinds implicit none ! input integer :: nks, nkstot, ngm real(kind=DP) :: ecutwfc, tpiba2, xk (3, nks), g (3, ngm) ! output integer :: npwx, ngk (nkstot) ! local integer :: nk, ng real(kind=DP) :: q2 npwx = 0 do nk = 1, nks ngk (nk) = 0 do ng = 1, ngm q2 = (xk (1, nk) + g (1, ng) ) **2 + (xk (2, nk) + g (2, ng) ) ** & 2 + (xk (3, nk) + g (3, ng) ) **2 if (q2.le.ecutwfc / tpiba2) then ! ! here if |k+G|^2 <= Ecut increase the number of G inside the sphere ! ngk (nk) = ngk (nk) + 1 else if (sqrt (g (1, ng) **2 + g (2, ng) **2 + g (3, ng) **2) & .gt.sqrt (xk (1, nk) **2 + xk (2, nk) **2 + xk (3, nk) **2) & + sqrt (ecutwfc / tpiba2) ) goto 100 ! ! if |G| > |k| + sqrt(Ecut) stop search ! endif enddo 100 npwx = max (npwx, ngk (nk) ) enddo if (npwx.eq.0) call errore ('n_plane_waves', 'No PWs !', 1) return end subroutine n_plane_waves