mirror of https://gitlab.com/QEF/q-e.git
174 lines
2.8 KiB
Fortran
174 lines
2.8 KiB
Fortran
!
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! Copyright (C) 2003 PWSCF group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!----------------------------------------------------------------------------
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!
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! ... These are PHONON-specific modules (Conjugate Gradient version)
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!
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MODULE phunits
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!
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SAVE
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!
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CHARACTER(len=80) :: &
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fildyn
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CHARACTER(len=75) :: &
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title_ph
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INTEGER :: &
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iuwfc, &!
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iubar, &!
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iudwf, &!
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iuscf, &!
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iuvkb, &!
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lrwfc, &!
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lrbar, &!
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lrdwf, &!
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lrscf !
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!
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END MODULE phunits
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!
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!
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MODULE flags
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!
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SAVE
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!
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LOGICAL :: &
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trans, &!
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epsil, &!
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raman, &!
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equil, &!
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nlcc_any, &!
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asr !
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!
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END MODULE flags
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!
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!
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MODULE dielectric
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USE kinds, ONLY : DP
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!
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SAVE
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!
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REAL(kind=DP) :: &
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epsilon0(3,3)
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REAL(kind=DP), ALLOCATABLE :: &
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zstar(:,:,:)
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!
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END MODULE dielectric
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!
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!
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MODULE modes1
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USE kinds, ONLY : DP
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!
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SAVE
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!
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INTEGER :: &
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nmodes
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REAL(kind=DP), ALLOCATABLE :: &
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dyn(:,:), &!
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u(:,:) !
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!
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END MODULE modes1
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!
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!
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MODULE cgconv
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USE kinds, ONLY : DP
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!
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SAVE
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!
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INTEGER :: &
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niter_ph
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!
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REAL(KIND = DP) :: tr2_ph
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!
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END MODULE cgconv
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!
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!
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MODULE AA
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USE kinds, ONLY : DP
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!
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SAVE
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!
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COMPLEX(KIND=DP), ALLOCATABLE, TARGET :: &
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aux2(:), &!
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aux3(:) !
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REAL(KIND=DP), ALLOCATABLE, TARGET :: &
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auxr(:) !
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!
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END MODULE AA
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!
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!
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MODULE dmu
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USE kinds, ONLY : DP
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!
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SAVE
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!
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REAL(KIND=DP), ALLOCATABLE:: &
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dmuxc(:), &! d V_xc / d rho
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grho(:,:,:), &! gradient of the unperturbed density
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dvxc_rr(:,:,:), &!
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dvxc_sr(:,:,:), &! derivatives of the E_xc functional w.r.t.
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dvxc_ss(:,:,:), &! r=rho and s=|grad(rho)|
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dvxc_s (:,:,:)
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!
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END MODULE dmu
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!
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!
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MODULE phon
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USE kinds, ONLY : DP
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!
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SAVE
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!
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COMPLEX(KIND=DP), ALLOCATABLE:: &
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dvpsi(:,:), &!
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dpsi(:,:) !
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!
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END MODULE phon
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!
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!
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MODULE symmetry
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!
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SAVE
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!
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INTEGER :: &
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n_diff_sites, &!
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nasr
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INTEGER, ALLOCATABLE :: &
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equiv_atoms(:,:), &!
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n_equiv_atoms(:) !
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INTEGER, ALLOCATABLE :: &
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has_equivalent(:) !
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!
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END MODULE symmetry
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!
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!
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MODULE diffs
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USE kinds, ONLY : DP
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!
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SAVE
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!
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INTEGER :: &
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nderiv, &!
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first, &!
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last !
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REAL(kind=DP) :: &
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deltatau !
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!
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END MODULE diffs
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!
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!
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MODULE cgcom
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USE cgconv
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USE phunits
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USE flags
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USE modes1
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USE AA
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USE phon
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USE diffs
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USE dmu
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USE symmetry
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USE dielectric
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END MODULE cgcom
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