! ! 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 deriv_drhoc (ngl, gl, omega, tpiba2, numeric, a_nlcc, & b_nlcc, alpha_nlcc, mesh, r, rab, rhoc, drhocg) !----------------------------------------------------------------------- #include "machine.h" USE kinds implicit none ! ! first the dummy variables ! integer :: ngl, mesh ! input: the number of g shell ! input: the number of radial mesh points real(kind=DP) :: gl (ngl), r (mesh), rab (mesh), rhoc (mesh), omega, & tpiba2, a_nlcc, b_nlcc, alpha_nlcc, drhocg (ngl) ! input: the number of G shells ! input: the radial mesh ! input: the derivative of theradial mesh ! input: the radial core charge ! input: the volume of the unit cell ! input: 2 times pi / alat ! input: the a_c of the analitycal form ! input: the b_c of the analitical form ! input: the alpha of the analytical form ! output: fourier transform of d Rho_c/dG logical :: numeric ! input: if true the charge is in numeric ! ! two parameters ! real(kind=DP) :: pi, fpi parameter (pi = 3.14159265358979d0, fpi = 4.d0 * pi) ! ! here the local variables ! real(kind=DP) :: gx, g2a, rhocg1 real(kind=DP), allocatable :: aux (:) ! the modulus of g for a given shell ! the argument of the exponential ! the fourier transform ! auxiliary memory for integration integer :: igl, igl0 ,i ! counter on g shells ! lower limit for loop on ngl ! ! G=0 term ! if (gl (1) .lt.1.0e-8) then drhocg (1) = 0.0 igl0 = 2 else igl0 = 1 endif if (numeric) then allocate (aux( mesh)) do igl = igl0, ngl gx = sqrt (gl (igl) * tpiba2) do i = 1, mesh aux (i) = r (i) * rhoc (i) * (r (i) * cos (gx * r (i) ) & / gx - sin (gx * r (i) ) / gx**2) enddo call simpson (mesh, aux, rab, rhocg1) drhocg (igl) = fpi / omega * rhocg1 enddo deallocate (aux) else do igl = igl0, ngl g2a = gl (igl) * tpiba2 / 4.0 / alpha_nlcc drhocg (igl) = - (pi / alpha_nlcc) **1.5 * exp ( - g2a) & * (a_nlcc + b_nlcc / alpha_nlcc * (2.5 - g2a) ) * sqrt (gl ( & igl) * tpiba2) / 2.0 / alpha_nlcc / omega enddo endif return end subroutine deriv_drhoc