mirror of https://gitlab.com/QEF/q-e.git
134 lines
3.7 KiB
Fortran
134 lines
3.7 KiB
Fortran
!
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! Copyright (C) 2001 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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subroutine addnlcc (imode0, drhoscf, npe)
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!
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! This routine adds a contribution to the dynamical matrix due
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! to the NLCC
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!
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USE kinds, only : DP
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USE ions_base, ONLY : nat
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use funct, only : dft_is_gradient
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USE cell_base, ONLY : omega, alat
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use scf, only : rho, rho_core
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USE gvect, ONLY : nrxx, g, ngm, nl, nr1x, nr2x, nr3x, nr1, nr2, nr3
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USE noncollin_module, ONLY : nspin_lsda, nspin_gga, nspin_mag
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USE dynmat, ONLY : dyn, dyn_rec
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USE modes, ONLY : nirr, npert
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USE gc_ph, ONLY: grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s
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USE eqv, ONLY : dmuxc
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USE nlcc_ph, ONLY : nlcc_any
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USE qpoint, ONLY : xq
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USE mp_global, ONLY: intra_pool_comm
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USE mp, ONLY: mp_sum
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implicit none
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integer :: imode0, npe
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! input: the starting mode
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! input: the number of perturbations
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! input: the change of density due to perturbation
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complex(DP) :: drhoscf (nrxx, nspin_mag, npe)
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integer :: nrtot, ipert, jpert, is, is1, irr, ir, mode, mode1
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! the total number of points
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! counter on perturbations
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! counter on spin
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! counter on representations
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! counter on real space points
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! counter on modes
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complex(DP) :: dyn1 (3 * nat, 3 * nat)
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! auxiliary dynamical matrix
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complex(DP), allocatable :: drhoc (:), dvaux (:,:)
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! the change of the core
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! the change of the potential
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real(DP) :: fac
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! auxiliary factor
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complex(DP), external :: zdotc
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! the scalar product function
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if (.not.nlcc_any) return
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allocate (drhoc( nrxx))
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allocate (dvaux( nrxx , nspin_mag))
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dyn1 (:,:) = (0.d0, 0.d0)
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!
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! compute the exchange and correlation potential for this mode
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!
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nrtot = nr1 * nr2 * nr3
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fac = 1.d0 / DBLE (nspin_lsda)
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!
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! add core charge to the density
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!
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DO is=1,nspin_lsda
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rho%of_r(:,is) = rho%of_r(:,is) + fac * rho_core(:)
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ENDDO
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!
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! Compute the change of xc potential due to the perturbation
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!
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do ipert = 1, npe
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mode = imode0 + ipert
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dvaux (:,:) = (0.d0, 0.d0)
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call addcore (mode, drhoc)
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do is = 1, nspin_lsda
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call daxpy (2 * nrxx, fac, drhoc, 1, drhoscf (1, is, ipert), 1)
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enddo
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do is = 1, nspin_lsda
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do is1 = 1, nspin_mag
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do ir = 1, nrxx
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dvaux (ir, is) = dvaux (ir, is) + dmuxc (ir, is, is1) * &
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drhoscf ( ir, is1, ipert)
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enddo
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enddo
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enddo
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!
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! add gradient correction to xc, NB: if nlcc is true we need to add here
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! its contribution. grho contains already the core charge
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!
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if ( dft_is_gradient() ) &
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call dgradcorr (rho%of_r, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, xq, &
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drhoscf (1, 1, ipert), nrxx, nspin_mag, nspin_gga, nl, ngm, g, alat,&
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dvaux)
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do is = 1, nspin_lsda
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call daxpy (2 * nrxx, - fac, drhoc, 1, drhoscf (1, is, ipert), 1)
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enddo
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mode1 = 0
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do irr = 1, nirr
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do jpert = 1, npert (irr)
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mode1 = mode1 + 1
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call addcore (mode1, drhoc)
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do is = 1, nspin_lsda
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dyn1 (mode, mode1) = dyn1 (mode, mode1) + &
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zdotc (nrxx, dvaux (1, is), 1, drhoc, 1) * &
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omega * fac / DBLE (nrtot)
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enddo
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enddo
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enddo
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enddo
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DO is=1,nspin_lsda
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rho%of_r(:,is) = rho%of_r(:,is) - fac * rho_core(:)
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ENDDO
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#ifdef __PARA
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!
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! collect contributions from all r/G points.
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!
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call mp_sum ( dyn1, intra_pool_comm )
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#endif
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dyn (:,:) = dyn(:,:) + dyn1(:,:)
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dyn_rec(:,:)=dyn_rec(:,:)+dyn1(:,:)
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deallocate (dvaux)
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deallocate (drhoc)
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return
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end subroutine addnlcc
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