! ! Copyright (C) 2001-2003 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 . ! !---------------------------------------------------------------------------- ! ! ... Common variables for the vdw program ! MODULE eff_v ! USE kinds, ONLY : DP ! SAVE ! REAL (KIND=DP) :: nelecr ! REAL (KIND=DP), ALLOCATABLE :: & ! rho_fft(:,:), & !charge density using cut-off in FFT rho_veff(:,:), & !charge density from v_eff veff(:,:) !effective pot in TFvW scheme ! COMPLEX (KIND=DP), ALLOCATABLE :: & ! evc_veff (:,:), & !eigenvectors corespond to v_eff et_c (:,:), & !eigenvalues plus imag. freq. dvext(:,:,:), & !r.h.s. of linear equation dpsi_eff(:,:,:) !used to keep dpsi ! END MODULE eff_v ! MODULE control_vdw ! USE kinds, ONLY : DP ! SAVE ! INTEGER, PARAMETER :: maxter_vdw = 100 ! Max. # of iterations ! INTEGER :: niter_vdw, nmix_vdw ! Max. # of iterations ! number of iterations used in potential mixing ! REAL (KIND=DP) :: tr2_vdw, thresh_veff, al_mix_vdw(maxter_vdw) ! Threshold for iterative solution of linear system ! thresh_hold for iterative optimization of Veff ! mixing factor (for each iteration) for updating the scf potential: ! END MODULE control_vdw