mirror of https://gitlab.com/QEF/q-e.git
228 lines
7.2 KiB
Fortran
228 lines
7.2 KiB
Fortran
!
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! Copyright (C) 2001-2019 Quantum ESPRESSO 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 LR_Modules routines
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!
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MODULE qpoint
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!
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USE kinds, ONLY : DP
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!
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! ... The variables needed to specify various indices,
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! ... number of plane waves and k points and their coordiantes.
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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, nksqtot
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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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! the total number of q points
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INTEGER, ALLOCATABLE :: ikks(:), ikqs(:)
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! the index of k point in the list of k
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! the index of k+q point in the list of k
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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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REAL (DP), ALLOCATABLE :: xk_col(:,:)
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!
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END MODULE qpoint
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!
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!
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!
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MODULE qpoint_aux
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USE kinds, ONLY : DP
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USE becmod, ONLY : bec_type
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SAVE
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INTEGER, ALLOCATABLE :: ikmks(:) ! index of -k for magnetic calculations
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INTEGER, ALLOCATABLE :: ikmkmqs(:) ! index of -k-q for magnetic calculations
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TYPE(bec_type), ALLOCATABLE :: becpt(:), alphapt(:,:)
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END MODULE qpoint_aux
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!
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!
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MODULE control_lr
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!
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USE kinds, ONLY : DP
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!
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! ... The variables controlling the run of linear response codes
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!
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SAVE
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!
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INTEGER, ALLOCATABLE :: nbnd_occ(:) ! occupied bands in metals
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REAL(DP) :: alpha_pv ! the alpha value for shifting the bands
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LOGICAL :: lgamma ! if .TRUE. this is a q=0 computation
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LOGICAL :: lrpa ! if .TRUE. uses the Random Phace Approximation
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REAL(DP) :: ethr_nscf ! convergence threshol for KS eigenvalues in the
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! NSCF calculation
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! Sternheimer case
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LOGICAL :: 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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ext_recover, &! if .TRUE. there is a recover file
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lnoloc ! if .TRUE. calculates the dielectric constant
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! neglecting local field effects
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INTEGER :: rec_code=-1000, & ! code for recover
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rec_code_read=-1000 ! code for recover. Not changed during the run
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CHARACTER(LEN=256) :: flmixdpot
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REAL(DP) :: tr2_ph ! threshold for phonon calculation
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REAL(DP) :: alpha_mix(100) ! the mixing parameter
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INTEGER :: niter_ph ! maximum number of iterations (read from input)
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INTEGER :: nbnd_occx ! maximun value of nbnd_occ(:)
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!
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END MODULE control_lr
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!
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MODULE eqv
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!
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USE kinds, ONLY : DP
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!
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! ... The variables describing the linear response problem
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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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! the wavefunctions at point k+q
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COMPLEX (DP), ALLOCATABLE :: dvpsi(:,:), dpsi(:,:), drhoscfs (:,:,:)
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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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! the derivative of the xc potential
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REAL (DP), ALLOCATABLE, TARGET :: vlocq(:,:) ! ngm, ntyp)
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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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MODULE gc_lr
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!
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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(:,:,:), &! gradient of the unperturbed density (3,nrxx,nspin)
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gmag(:,:,:), &! 3, nrxx, nspin)
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vsgga(:), &! nrxx)
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segni(:), &! nrxx)
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dvxc_rr(:,:,:), &! derivatives of the E_xc functional w.r.t. r and s
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dvxc_sr(:,:,:), &! r=rho and s=|grad(rho)|
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dvxc_ss(:,:,:), &! dimensions: (nrxx, nspin, nspin)
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dvxc_s(:,:,:)
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!
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! in the noncollinear case gmag contains the gradient of the magnetization
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! grho the gradient of rho+ and of rho-, the eigenvalues of the spin density
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! vsgga= 0.5* (V_up-V_down) to be used in the calculation of the change
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! of the exchange and correlation magnetic field.
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!
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END MODULE gc_lr
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!
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MODULE lr_symm_base
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!
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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=0, irotmq
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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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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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LOGICAL :: minus_q, & ! if .TRUE. there is the symmetry sending q<->-q
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invsymq ! if .TRUE. the small group of q has inversion
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!
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END MODULE lr_symm_base
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!
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MODULE lrus
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!
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USE kinds, ONLY : DP
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USE becmod, ONLY : bec_type
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!
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! ... These are additional variables needed for the linear response
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! ... with US pseudopotentials and a generic perturbation Delta Vscf
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!
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SAVE
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!
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COMPLEX (DP), ALLOCATABLE :: &
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int3(:,:,:,:,:), &! nhm, nhm, nat, nspin, npert)
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int3_paw(:,:,:,:,:), &! nhm, nhm, nat, nspin, npert)
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int3_nc(:,:,:,:,:), &! nhm, nhm, nat, nspin, npert)
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intq(:,:,:), &! nhm, nhm, nat)
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intq_nc(:,:,:,:) ! nhm, nhm, nat, nspin)
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! int3 -> \int (Delta V_Hxc) Q d^3r
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! similarly for int_nc while
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! int3_paw contains Delta (D^1-\tilde D^1)
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! intq integral of e^iqr Q
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! intq_nc integral of e^iqr Q in the noncollinear case
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!
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REAL (DP), ALLOCATABLE :: dpqq(:,:,:,:) ! nhm, nhm, 3, ntyp)
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COMPLEX (DP), ALLOCATABLE :: dpqq_so(:,:,:,:,:) ! nhm, nhm, nspin, 3, ntyp)
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! dpqq and dpqq_so: dipole moment of each Q multiplied by the fcoef factors
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!
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type (bec_type), ALLOCATABLE, TARGET :: becp1(:) ! nksq)
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! becp1 contains < beta_n | psi_i >
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!
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REAL (DP), ALLOCATABLE :: bbg(:,:) ! nkb, nkb)
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! for gamma_only
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COMPLEX (DP), ALLOCATABLE :: bbk(:,:,:) ! nkb, nkb, nks)
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! for k points
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COMPLEX (DP), ALLOCATABLE :: bbnc(:,:,:) ! nkb*npol, nkb*npol, nks)
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! for the noncollinear case
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! bbg = < beta^N_i | beta^P_j >
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! bbg/bbk/bbnc are the scalar products of beta functions
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! localized on atoms N and P.
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!
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END MODULE lrus
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!
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MODULE units_lr
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!
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USE kinds, ONLY : DP
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!
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! ... These are the units used in the linear response calculations
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!
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SAVE
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!
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INTEGER :: iuwfc, & ! unit for wavefunctions
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lrwfc, & ! the length of wavefunction record
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iuatwfc, & ! unit for atomic wavefunctions
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iuatswfc,& ! unit for atomic wavefunctions * S
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iudwf, & ! unit with D psi
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lrdwf ! length of D psi record
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!
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END MODULE units_lr
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MODULE ldaU_lr
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!
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USE kinds, ONLY : DP
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USE parameters, ONLY : ntypx
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!
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REAL(DP) :: effU(ntypx)
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! effective Hubbard parameter: effU = Hubbard_U - Hubbard_J0
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! TODO: Can be moved to PW/ldaU
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!
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COMPLEX(DP), ALLOCATABLE :: dnsscf(:,:,:,:,:)
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!! SCF derivative of ns
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!
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COMPLEX(DP), ALLOCATABLE, TARGET :: swfcatomk(:,:)
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!! S * atomic wfc at k
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COMPLEX(DP), POINTER :: swfcatomkpq(:,:)
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!! S * atomic wfc at k+q
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!
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END MODULE ldaU_lr
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