mirror of https://gitlab.com/QEF/q-e.git
169 lines
4.9 KiB
Fortran
169 lines
4.9 KiB
Fortran
!
|
|
! Copyright (C) 2001-2018 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 .
|
|
!
|
|
!
|
|
!----------------------------------------------------------------------
|
|
subroutine newdq (dvscf, npe)
|
|
!----------------------------------------------------------------------
|
|
!
|
|
! This routine computes the contribution of the selfconsistent
|
|
! change of the potential to the known part of the linear
|
|
! system and adds it to dvpsi.
|
|
!
|
|
!
|
|
USE kinds, ONLY : DP
|
|
USE ions_base, ONLY : nat, ityp, ntyp => nsp
|
|
USE cell_base, ONLY : tpiba
|
|
USE noncollin_module, ONLY : noncolin, nspin_mag
|
|
USE cell_base, ONLY : omega
|
|
USE fft_base, ONLY : dfftp
|
|
USE fft_interfaces, ONLY : fwfft
|
|
USE gvect, ONLY : g, gg, ngm, mill, eigts1, eigts2, eigts3
|
|
USE uspp, ONLY : okvan
|
|
USE uspp_param, ONLY : upf, lmaxq, nh, nhm
|
|
USE paw_variables, ONLY : okpaw
|
|
USE mp_bands, ONLY: intra_bgrp_comm
|
|
USE mp, ONLY: mp_sum
|
|
USE lrus, ONLY : int3, int3_paw
|
|
USE qpoint, ONLY : xq, eigqts
|
|
USE control_lr, ONLY : lgamma
|
|
|
|
implicit none
|
|
!
|
|
! The dummy variables
|
|
!
|
|
integer, intent(in) :: npe
|
|
! input: the number of perturbations
|
|
|
|
complex(DP), intent(in) :: dvscf (dfftp%nnr, nspin_mag, npe)
|
|
! input: the change of the selfconsistent pot.
|
|
!
|
|
! And the local variables
|
|
!
|
|
integer :: na, ig, nt, ir, ipert, is, ih, jh
|
|
! countera
|
|
|
|
real(DP), allocatable :: qmod (:), qg (:,:), ylmk0 (:,:)
|
|
! the modulus of q+G
|
|
! the values of q+G
|
|
! the spherical harmonics
|
|
|
|
complex(DP), external :: zdotc
|
|
! the scalar product function
|
|
|
|
complex(DP), allocatable :: aux1 (:), aux2 (:,:), veff (:), qgm(:)
|
|
! work space
|
|
|
|
if (.not.okvan) return
|
|
!
|
|
call start_clock ('newdq')
|
|
!
|
|
int3 (:,:,:,:,:) = (0.d0, 0.0d0)
|
|
allocate (aux1 (ngm))
|
|
allocate (aux2 (ngm , nspin_mag))
|
|
allocate (veff (dfftp%nnr))
|
|
allocate (ylmk0(ngm , lmaxq * lmaxq))
|
|
allocate (qgm (ngm))
|
|
allocate (qmod (ngm))
|
|
!
|
|
if (.not.lgamma) allocate (qg (3, ngm))
|
|
!
|
|
! first compute the spherical harmonics
|
|
!
|
|
if (.not.lgamma) then
|
|
call setqmod (ngm, xq, g, qmod, qg)
|
|
call ylmr2 (lmaxq * lmaxq, ngm, qg, qmod, ylmk0)
|
|
do ig = 1, ngm
|
|
qmod (ig) = sqrt (qmod (ig) ) * tpiba
|
|
enddo
|
|
else
|
|
call ylmr2 (lmaxq * lmaxq, ngm, g, gg, ylmk0)
|
|
do ig = 1, ngm
|
|
qmod (ig) = sqrt (gg (ig) ) * tpiba
|
|
enddo
|
|
endif
|
|
!
|
|
! and for each perturbation of this irreducible representation
|
|
! integrate the change of the self consistent potential and
|
|
! the Q functions
|
|
!
|
|
do ipert = 1, npe
|
|
|
|
do is = 1, nspin_mag
|
|
do ir = 1, dfftp%nnr
|
|
veff (ir) = dvscf (ir, is, ipert)
|
|
enddo
|
|
CALL fwfft ('Rho', veff, dfftp)
|
|
do ig = 1, ngm
|
|
aux2 (ig, is) = veff (dfftp%nl (ig) )
|
|
enddo
|
|
enddo
|
|
|
|
do nt = 1, ntyp
|
|
if (upf(nt)%tvanp ) then
|
|
do ih = 1, nh (nt)
|
|
do jh = ih, nh (nt)
|
|
call qvan2 (ngm, ih, jh, nt, qmod, qgm, ylmk0)
|
|
do na = 1, nat
|
|
if (ityp (na) == nt) then
|
|
do ig = 1, ngm
|
|
aux1(ig) = qgm(ig) * eigts1(mill(1,ig),na) * &
|
|
eigts2(mill(2,ig),na) * &
|
|
eigts3(mill(3,ig),na) * &
|
|
eigqts(na)
|
|
enddo
|
|
do is = 1, nspin_mag
|
|
int3(ih,jh,na,is,ipert) = omega * &
|
|
zdotc(ngm,aux1,1,aux2(1,is),1)
|
|
enddo
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
do na = 1, nat
|
|
if (ityp(na) == nt) then
|
|
!
|
|
! We use the symmetry properties of the ps factor
|
|
!
|
|
do ih = 1, nh (nt)
|
|
do jh = ih, nh (nt)
|
|
do is = 1, nspin_mag
|
|
int3(jh,ih,na,is,ipert) = int3(ih,jh,na,is,ipert)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
endif
|
|
enddo
|
|
endif
|
|
enddo
|
|
|
|
enddo
|
|
#if defined(__MPI)
|
|
call mp_sum ( int3, intra_bgrp_comm )
|
|
#endif
|
|
!
|
|
IF (noncolin) CALL set_int3_nc(npe)
|
|
!
|
|
! Sum of the USPP and PAW terms
|
|
! (see last two terms in Eq.(12) in PRB 81, 075123 (2010))
|
|
!
|
|
IF (okpaw) int3 = int3 + int3_paw
|
|
!
|
|
if (.not.lgamma) deallocate (qg)
|
|
deallocate (qmod)
|
|
deallocate (qgm)
|
|
deallocate (ylmk0)
|
|
deallocate (veff)
|
|
deallocate (aux2)
|
|
deallocate (aux1)
|
|
!
|
|
call stop_clock ('newdq')
|
|
!
|
|
return
|
|
!
|
|
end subroutine newdq
|