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!
! Copyright (C) 2001-2019 Quantum ESPRESSO 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 LR_Modules routines
!
MODULE qpoint
!
USE kinds, ONLY : DP
!
! ... The variables needed to specify various indices,
! ... number of plane waves and k points and their coordiantes.
!
SAVE
!
INTEGER, POINTER :: igkq(:) ! npwx)
! correspondence k+q+G <-> G
INTEGER :: nksq, npwq, nksqtot
! the real number of k points
! the number of plane waves for q
! the total number of q points
INTEGER, ALLOCATABLE :: ikks(:), ikqs(:)
! the index of k point in the list of k
! the index of k+q point in the list of k
REAL (DP) :: xq(3)
! the coordinates of the q point
COMPLEX (DP), ALLOCATABLE :: eigqts(:) ! nat)
! the phases associated to the q
REAL (DP), ALLOCATABLE :: xk_col(:,:)
!
END MODULE qpoint
!
!
!
MODULE qpoint_aux
USE kinds, ONLY : DP
USE becmod, ONLY : bec_type
SAVE
INTEGER, ALLOCATABLE :: ikmks(:) ! index of -k for magnetic calculations
INTEGER, ALLOCATABLE :: ikmkmqs(:) ! index of -k-q for magnetic calculations
TYPE(bec_type), ALLOCATABLE :: becpt(:), alphapt(:,:)
END MODULE qpoint_aux
!
!
MODULE control_lr
!
USE kinds, ONLY : DP
!
! ... The variables controlling the run of linear response codes
!
SAVE
!
INTEGER, ALLOCATABLE :: nbnd_occ(:) ! occupied bands in metals
INTEGER, ALLOCATABLE :: ofsbeta(:) ! for each atom gives the offset of beta functions
REAL(DP) :: alpha_pv ! the alpha value for shifting the bands
LOGICAL :: lgamma ! if .TRUE. this is a q=0 computation
LOGICAL :: lrpa ! if .TRUE. uses the Random Phace Approximation
REAL(DP) :: ethr_nscf ! convergence threshol for KS eigenvalues in the
! NSCF calculation
! Sternheimer case
LOGICAL :: lgamma_gamma,&! if .TRUE. this is a q=0 computation with k=0 only
convt, &! if .TRUE. the phonon has converged
ext_recover, &! if .TRUE. there is a recover file
lnoloc ! if .TRUE. calculates the dielectric constant
! neglecting local field effects
INTEGER :: rec_code=-1000, & ! code for recover
rec_code_read=-1000 ! code for recover. Not changed during the run
CHARACTER(LEN=256) :: flmixdpot
REAL(DP) :: tr2_ph ! threshold for phonon calculation
REAL(DP) :: alpha_mix(100) ! the mixing parameter
INTEGER :: niter_ph ! maximum number of iterations (read from input)
!
END MODULE control_lr
!
MODULE eqv
!
USE kinds, ONLY : DP
!
! ... The variables describing the linear response problem
!
SAVE
!
COMPLEX (DP), POINTER :: evq(:,:)
! the wavefunctions at point k+q
COMPLEX (DP), ALLOCATABLE :: dvpsi(:,:), dpsi(:,:), drhoscfs (:,:,:)
! the product of dV psi
! the change of the wavefunctions
REAL (DP), ALLOCATABLE :: dmuxc(:,:,:) ! nrxx, nspin, nspin)
! the derivative of the xc potential
REAL (DP), ALLOCATABLE, TARGET :: vlocq(:,:) ! ngm, ntyp)
! the local potential at q+G
!
END MODULE eqv
!
MODULE gc_lr
!
USE kinds, ONLY : DP
!
! ... The variables needed for gradient corrected calculations
!
SAVE
!
REAL (DP), ALLOCATABLE :: &
grho(:,:,:), &! gradient of the unperturbed density (3,nrxx,nspin)
gmag(:,:,:), &! 3, nrxx, nspin)
vsgga(:), &! nrxx)
segni(:), &! nrxx)
dvxc_rr(:,:,:), &! derivatives of the E_xc functional w.r.t. r and s
dvxc_sr(:,:,:), &! r=rho and s=|grad(rho)|
dvxc_ss(:,:,:), &! dimensions: (nrxx, nspin, nspin)
dvxc_s(:,:,:)
!
! in the noncollinear case gmag contains the gradient of the magnetization
! grho the gradient of rho+ and of rho-, the eigenvalues of the spin density
! vsgga= 0.5* (V_up-V_down) to be used in the calculation of the change
! of the exchange and correlation magnetic field.
!
END MODULE gc_lr
!
MODULE lr_symm_base
!
USE kinds, ONLY : DP
!
! ... The variables needed to describe the modes and the small group of q
!
SAVE
!
INTEGER :: irgq(48), nsymq=0, irotmq
! selects the operations of the small group
! the number of symmetry of the small group
! selects the symmetry sending q <-> -q+G
REAL (DP), ALLOCATABLE :: rtau(:,:,:) !3, 48, nat)
! coordinates of direct translations
REAL (DP) :: gi(3,48), gimq(3)
! the possible G associated to each symmetry
! the G associated to the symmetry q<->-q+G
LOGICAL :: minus_q, & ! if .TRUE. there is the symmetry sending q<->-q
invsymq ! if .TRUE. the small group of q has inversion
!
END MODULE lr_symm_base
!
MODULE lrus
!
USE kinds, ONLY : DP
USE becmod, ONLY : bec_type
!
! ... These are additional variables needed for the linear response
! ... with US pseudopotentials and a generic perturbation Delta Vscf
!
SAVE
!
COMPLEX (DP), ALLOCATABLE :: &
int3(:,:,:,:,:), &! nhm, nhm, nat, nspin, npert)
int3_paw(:,:,:,:,:), &! nhm, nhm, nat, nspin, npert)
int3_nc(:,:,:,:,:), &! nhm, nhm, nat, nspin, npert)
intq(:,:,:), &! nhm, nhm, nat)
intq_nc(:,:,:,:) ! nhm, nhm, nat, nspin)
! int3 -> \int (Delta V_Hxc) Q d^3r
! similarly for int_nc while
! int3_paw contains Delta (D^1-\tilde D^1)
! intq integral of e^iqr Q
! intq_nc integral of e^iqr Q in the noncollinear case
!
REAL (DP), ALLOCATABLE :: dpqq(:,:,:,:) ! nhm, nhm, 3, ntyp)
COMPLEX (DP), ALLOCATABLE :: dpqq_so(:,:,:,:,:) ! nhm, nhm, nspin, 3, ntyp)
! dpqq and dpqq_so: dipole moment of each Q multiplied by the fcoef factors
!
type (bec_type), ALLOCATABLE, TARGET :: becp1(:) ! nksq)
! becp1 contains < beta_n | psi_i >
!
REAL (DP), ALLOCATABLE :: bbg(:,:) ! nkb, nkb)
! for gamma_only
COMPLEX (DP), ALLOCATABLE :: bbk(:,:,:) ! nkb, nkb, nks)
! for k points
COMPLEX (DP), ALLOCATABLE :: bbnc(:,:,:) ! nkb*npol, nkb*npol, nks)
! for the noncollinear case
! bbg = < beta^N_i | beta^P_j >
! bbg/bbk/bbnc are the scalar products of beta functions
! localized on atoms N and P.
!
END MODULE lrus
!
MODULE units_lr
!
USE kinds, ONLY : DP
!
! ... These are the units used in the linear response calculations
!
SAVE
!
INTEGER :: iuwfc, & ! unit for wavefunctions
lrwfc, & ! the length of wavefunction record
iuatwfc, & ! unit for atomic wavefunctions
iuatswfc ! unit for atomic wavefunctions * S
!
END MODULE units_lr
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