mirror of https://gitlab.com/QEF/q-e.git
384 lines
10 KiB
Fortran
384 lines
10 KiB
Fortran
!
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! Copyright (C) 2001-2004 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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! ... Common variables for the phonon program
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!
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MODULE modes
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USE kinds, ONLY : DP
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!
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! ... The variables needed to describe the modes and the small group of q
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!
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SAVE
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!
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INTEGER :: irgq(48), nsymq, irotmq, nirr, nmodes
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! selects the operations of the small group
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! the number of symmetry of the small group
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! selects the symmetry sending q <-> -q+G
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! the number of irreducible representation
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! contained in the dynamical matrix
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! the number of modes
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INTEGER, ALLOCATABLE, TARGET :: npert(:) !3 * nat )
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! the number of perturbations per IR
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INTEGER :: npertx, invs(48)
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! max number of perturbations per IR
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! the inver of each matrix
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REAL (DP), ALLOCATABLE :: rtau(:,:,:) !3, 48, nat)
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! coordinates of direct translations
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REAL (DP) :: gi(3,48), gimq(3)
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! the possible G associated to each symmetry
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! the G associated to the symmetry q<->-q+G
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INTEGER, PARAMETER :: max_irr_dim = 4 ! maximal allowed dimension for
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! irreducible representattions
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COMPLEX (DP), POINTER :: &
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u(:,:), &! 3 * nat, 3 * nat),
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ubar(:), &! 3 * nat), &
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t(:,:,:,:), &! max_irr_dim, max_irr_dim, 48,3 * nat),
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tmq(:,:,:) ! max_irr_dim, max_irr_dim, 3 * nat)
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! the transformation modes patterns
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! the mode for deltarho
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! the symmetry in the base of the pattern
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! the symmetry q<->-q in the base of the pa
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LOGICAL :: &
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minus_q ! if .TRUE. there is the symmetry sending q<->-q
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!
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END MODULE modes
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!
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!
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MODULE dynmat
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USE kinds, ONLY : DP
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!
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! ... The dynamical matrix
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!
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SAVE
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!
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COMPLEX (DP), ALLOCATABLE :: &
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dyn00(:,:), &! 3 * nat, 3 * nat),
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dyn(:,:) ! 3 * nat, 3 * nat)
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! the initial dynamical matrix
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! the dynamical matrix
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REAL (DP), ALLOCATABLE :: &
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w2(:) ! 3 * nat)
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! omega^2
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!
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END MODULE dynmat
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!
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!
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MODULE qpoint
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USE kinds, ONLY : DP
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!
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! ... The q point
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!
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SAVE
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!
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INTEGER, POINTER :: igkq(:) ! npwx)
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! correspondence k+q+G <-> G
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INTEGER :: nksq, npwq
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! the real number of k points
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! the number of plane waves for q
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REAL (DP) :: xq(3)
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! the coordinates of the q point
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COMPLEX (DP), ALLOCATABLE :: eigqts(:) ! nat)
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! the phases associated to the q
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!
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END MODULE qpoint
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!
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!
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MODULE eqv
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USE kinds, ONLY : DP
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!
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! ... The wavefunctions at point k+q
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!
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SAVE
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!
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COMPLEX (DP), POINTER :: evq(:,:)
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!
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! ... The variable describing the linear response problem
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!
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COMPLEX (DP), ALLOCATABLE :: dvpsi(:,:), dpsi(:,:)
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! the product of dV psi
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! the change of the wavefunctions
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REAL (DP), ALLOCATABLE :: dmuxc(:,:,:) ! nrxx, nspin, nspin),
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REAL (DP), ALLOCATABLE, TARGET :: vlocq(:,:) ! ngm, ntyp)
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! the derivative of the xc potential
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! the local potential at q+G
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!
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END MODULE eqv
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!
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!
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MODULE efield_mod
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USE kinds, ONLY : DP
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!
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! ... the variables for the electric field perturbation
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!
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SAVE
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!
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REAL (DP) :: epsilon (3, 3)
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REAL (DP), ALLOCATABLE :: &
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zstareu(:,:,:), &! 3, 3, nat),
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zstarue(:,:,:) ! 3, nat, 3)
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! the dielectric constant
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! the effective charges Z(E,Us) (E=scf,Us=bare)
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! the effective charges Z(Us,E) (Us=scf,E=bare)
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COMPLEX (DP), ALLOCATABLE :: &
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zstareu0(:,:), &! 3, 3 * nat),
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zstarue0(:,:) ! 3 * nat, 3)
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! the effective charges
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!
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END MODULE efield_mod
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!
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!
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MODULE nlcc_ph
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USE kinds, ONLY : DP
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!
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! ... The variables needed for non-linear core correction
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!
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SAVE
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!
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COMPLEX (DP), ALLOCATABLE, TARGET :: drc(:,:) ! ngm, ntyp)
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! contain the rhoc (without structure fac) for all atomic types
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LOGICAL :: nlcc_any
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! .T. if any atom-type has nlcc
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!
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END MODULE nlcc_ph
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!
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!
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MODULE gc_ph
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USE kinds, ONLY : DP
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!
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! ... The variables needed for gradient corrected calculations
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!
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SAVE
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!
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REAL (DP), ALLOCATABLE :: &
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grho(:,:,:), &! 3, nrxx, nspin),
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dvxc_rr(:,:,:), &! nrxx, nspin, nspin), &
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dvxc_sr(:,:,:), &! nrxx, nspin, nspin),
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dvxc_ss(:,:,:), &! nrxx, nspin, nspin), &
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dvxc_s(:,:,:) ! nrxx, nspin, nspin)
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! gradient of the unpert. density
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!
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! derivatives of the E_xc functiona
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! r=rho and s=|grad(rho)|
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!
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END MODULE gc_ph
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!
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!
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MODULE phus
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USE kinds, ONLY : DP
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!
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! ... These are additional variables needed for the linear response
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! ... program with the US pseudopotentials
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!
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SAVE
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!
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REAL (DP), ALLOCATABLE :: &
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alphasum(:,:,:,:), &! nhm*(nhm+1)/2,3,nat,nspin)
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! used to compute modes
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dpqq(:,:,:,:) ! dipole moment of each Q
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COMPLEX (DP), ALLOCATABLE :: &
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int1(:,:,:,:,:), &! nhm, nhm, 3, nat, nspin),&
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int2(:,:,:,:,:), &! nhm, nhm, 3,nat, nat),&
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int3(:,:,:,:,:), &! nhm, nhm, max_irr_dim, nat, nspin),&
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int4(:,:,:,:,:), &! nhm*(nhm+1)/2, 3, 3, nat, nspin),&
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int5(:,:,:,:,:) ! nhm*(nhm+1)/2, 3, 3, nat, nat),&
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COMPLEX (DP), ALLOCATABLE, TARGET :: &
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becp1(:,:,:), &! nkbtot, nbnd, nksq),&
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alphap(:,:,:,:) ! nkbtot, nbnd, 3, nksq)
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! integrals of dQ and V_eff
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! integrals of dQ and V_loc
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! integrals of Q and dV_Hxc
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! integrals of d^2Q and V
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! integrals of dQ and dV_lo
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! the becq used in ch_psi
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! the derivative of the bec
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!
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END MODULE phus
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!
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!
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MODULE partial
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USE kinds, ONLY : DP
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!
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! ... the variables needed for partial computation of dynamical matrix
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!
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SAVE
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!
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INTEGER, ALLOCATABLE :: &
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comp_irr(:), &! 3 * nat ),
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ifat(:), &! nat),
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done_irr(:), &! 3 * nat), &
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list(:), &! 3 * nat),
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atomo(:) ! nat)
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! if 1 this representation has to be computed
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! if 1 this matrix element is computed
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! if 1 this representation has been done
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! a list of representations
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! which atom
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INTEGER :: nat_todo, nrapp
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! number of atoms to compute
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! The representation to do
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LOGICAL :: all_comp
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! if .TRUE. all representation have been computed
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!
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END MODULE partial
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!
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MODULE gamma_gamma
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INTEGER, ALLOCATABLE :: &
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has_equivalent(:), & ! 0 if the atom has to be calculated
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n_equiv_atoms(:), & ! number of equivalent atoms
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equiv_atoms(:,:) ! which atoms are equivalent
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INTEGER :: n_diff_sites, & ! Number of different sites
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nasr ! atom calculated with asr
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!
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LOGICAL :: asr ! if true apply the asr
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END MODULE gamma_gamma
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!
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MODULE control_ph
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USE kinds, ONLY : DP
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USE parameters, ONLY: npk
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!
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! ... the variable controlling the phonon run
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!
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SAVE
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!
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INTEGER, PARAMETER :: maxter = 100
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! maximum number of iterations
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INTEGER :: niter_ph, nmix_ph, nbnd_occ(npk), irr0, maxirr
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! maximum number of iterations (read from input)
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! mixing type
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! occupated bands in metals
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! starting representation
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! maximum number of representation
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real(DP) :: tr2_ph
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! threshold for phonon calculation
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REAL (DP) :: alpha_mix(maxter), time_now, alpha_pv
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! the mixing parameter
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! CPU time up to now
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! the alpha value for shifting the bands
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LOGICAL :: lgamma, lgamma_gamma, convt, epsil, trans, elph, zue, recover, &
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search_sym ! if .TRUE. search the mode symmetry
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! lgamma: if .TRUE. this is a q=0 computation
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! lgamma_gamma: if .TRUE. this is a q=0 computation with k=0 only
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! convt : if .TRUE. the phonon has converged
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! epsil : if .TRUE. computes dielec. const and eff. charges
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! trans : if .TRUE. computes phonons
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! elph : if .TRUE. computes electron-phonon interaction coefficients
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! zue : if .TRUE. computes eff. charges. as induced polarization
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! recover:if .TRUE. the run restarts
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logical :: lnscf, ldisp
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! lnscf : if .TRUE. the run makes first a nscf calculation
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! ldisp : if .TRUE. the run calculates the q-points for a full dispersion
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!
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END MODULE control_ph
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!
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!
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MODULE freq_ph
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!
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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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! ... the variables for computing frequency dependent dielectric constant
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!
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LOGICAL :: fpol ! if .TRUE. dynamic dielectric constant is computed
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!
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INTEGER, PARAMETER :: nfsmax=50 ! # of maximum frequencies
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INTEGER :: nfs ! # of frequencies
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!
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REAL (KIND=DP) :: fiu(nfsmax) ! values of frequency
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!
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END MODULE freq_ph
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!
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!
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MODULE units_ph
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!
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! ... the units of the files and the record lengths
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!
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SAVE
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!
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INTEGER :: &
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iuwfc, lrwfc, iuvkb, iubar, lrbar, iuebar, lrebar, iudwf, iupsir, &
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lrdwf, iudrhous, lrdrhous, iudyn, iupdyn, iunrec, iudvscf, iudrho, &
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lrdrho, iucom, lrcom, iudvkb3, lrdvkb3
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! iunit with the wavefunctions
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! the length of wavefunction record
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! unit with vkb
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! unit with the part DV_{bare}
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! length of the DV_{bare}
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! unit with D psi
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! unit with evc in real space
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! length of D psi record
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! the unit with the products
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! the lenght of the products
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! the unit for the dynamical matrix
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! the unit for the partial dynamical matrix
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! the unit with the recover data
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! the unit where the delta Vscf is written
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! the unit where the delta rho is written
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! the length of the deltarho files
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! the unit of the bare commutator in US case
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! the length of the bare commutator in US case
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logical, ALLOCATABLE :: this_dvkb3_is_on_file(:), &
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this_pcxpsi_is_on_file(:,:)
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!
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END MODULE units_ph
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!
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!
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MODULE output
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!
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! ... the name of the files
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!
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SAVE
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!
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CHARACTER (LEN=256) :: fildyn, filelph, fildvscf, fildrho
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! output file for the dynamical matrix
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! output file for electron-phonon coefficie
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! output file for deltavscf
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! output file for deltarho
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!
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END MODULE output
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!
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!
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MODULE disp
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!
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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, PARAMETER :: nqmax = 1000
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!
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INTEGER :: nq1, nq2, nq3
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! number of q-points in each direction
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INTEGER :: nqs
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! number of q points to be calculated
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REAL (DP), ALLOCATABLE :: x_q(:,:)
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! coordinates of the q points
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!
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END MODULE disp
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!
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!
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MODULE phcom
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USE modes
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USE dynmat
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USE qpoint
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USE eqv
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USE efield_mod
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USE nlcc_ph
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USE gc_ph
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USE phus
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USE partial
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USE control_ph
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USE freq_ph
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USE units_ph
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USE output
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USE gamma_gamma
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USE disp
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END MODULE phcom
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