! ! 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 . ! !---------------------------------------------------------------------------- ! ! ... These are PHONON-specific modules (Conjugate Gradient version) ! MODULE phunits ! SAVE ! CHARACTER(len=256) :: & fildyn CHARACTER(len=75) :: & title_ph INTEGER :: & iuwfc, &! iubar, &! iudwf, &! iuscf, &! iuvkb, &! lrwfc, &! lrbar, &! lrdwf, &! lrscf ! ! END MODULE phunits ! ! MODULE flags ! SAVE ! LOGICAL :: & trans, &! epsil, &! raman, &! equil, &! nlcc_any, &! asr, &! recover ! END MODULE flags ! ! MODULE dielectric USE kinds, ONLY : DP ! SAVE ! REAL(DP) :: & epsilon0(3,3) REAL(DP), ALLOCATABLE :: & zstar(:,:,:) ! END MODULE dielectric ! ! MODULE modes1 USE kinds, ONLY : DP ! SAVE ! INTEGER :: & nmodes REAL(DP), ALLOCATABLE :: & dyn(:,:), &! u(:,:) ! ! END MODULE modes1 ! ! MODULE cgconv USE kinds, ONLY : DP ! SAVE ! INTEGER :: & niter_ph ! REAL(DP) :: tr2_ph ! END MODULE cgconv ! ! MODULE AA USE kinds, ONLY : DP ! SAVE ! COMPLEX(DP), ALLOCATABLE, TARGET :: & aux2(:), &! aux3(:) ! REAL(DP), ALLOCATABLE, TARGET :: & auxr(:) ! ! END MODULE AA ! ! MODULE dmu USE kinds, ONLY : DP ! SAVE ! REAL(DP), ALLOCATABLE:: & dmuxc(:), &! d V_xc / d rho grho(:,:,:), &! gradient of the unperturbed density dvxc_rr(:,:,:), &! dvxc_sr(:,:,:), &! derivatives of the E_xc functional w.r.t. dvxc_ss(:,:,:), &! r=rho and s=|grad(rho)| dvxc_s (:,:,:) ! END MODULE dmu ! ! MODULE phon USE kinds, ONLY : DP ! SAVE ! COMPLEX(DP), ALLOCATABLE:: & dvpsi(:,:), &! dpsi(:,:) ! ! END MODULE phon ! ! MODULE symmetry ! SAVE ! INTEGER :: & n_diff_sites, &! nasr INTEGER, ALLOCATABLE :: & equiv_atoms(:,:), &! n_equiv_atoms(:) ! INTEGER, ALLOCATABLE :: & has_equivalent(:) ! ! END MODULE symmetry ! ! MODULE diffs USE kinds, ONLY : DP ! SAVE ! INTEGER :: & nderiv, &! first, &! last ! REAL(DP) :: & deltatau ! ! END MODULE diffs ! ! MODULE cgcom USE cgconv USE phunits USE flags USE modes1 USE AA USE phon USE diffs USE dmu USE symmetry USE dielectric END MODULE cgcom