mirror of https://gitlab.com/QEF/q-e.git
102 lines
3.0 KiB
Fortran
102 lines
3.0 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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SUBROUTINE addnlcc_zstar_eu_us( drhoscf )
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!----------===================-------------------
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USE kinds, ONLY : DP
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USE funct, only : dft_is_gradient
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USE scf, only : rho, rho_core
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USE cell_base, ONLY : omega, alat
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USE lsda_mod, ONLY : nspin
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USE gvect, ONLY : nrxx, ngm, nl, g, nrx1, nrx2, nrx3, nr1, nr2, nr3
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USE noncollin_module, ONLY : nspin_lsda, nspin_gga
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USE efield_mod, ONLY : zstareu0
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USE qpoint, ONLY : xq
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USE nlcc_ph, ONLY : nlcc_any
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USE modes, ONLY : npert, nirr
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USE eqv, ONLY : dmuxc
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USE gc_ph, ONLY: grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s
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USE mp_global, ONLY : my_pool_id
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IMPLICIT NONE
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COMPLEX(DP) :: drhoscf (nrxx,nspin,3)
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INTEGER :: nrtot, ipert, jpert, is, is1, irr, ir, mode, mode1
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INTEGER :: imode0, npe, ipol
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REAL(DP) :: fac
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COMPLEX(DP), DIMENSION(nrxx) :: drhoc
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COMPLEX(DP), DIMENSION(nrxx,nspin) :: dvaux
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IF (.NOT.nlcc_any) RETURN
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IF ( my_pool_id /= 0 ) RETURN
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DO ipol = 1, 3
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imode0 = 0
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DO irr = 1, nirr
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npe = npert(irr)
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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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DO ipert = 1, npe
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mode = imode0 + ipert
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dvaux = (0.0_dp,0.0_dp)
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CALL addcore (mode, drhoc)
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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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END DO
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DO is = 1, nspin
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DO is1 = 1, nspin
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DO ir = 1, nrxx
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dvaux (ir, is) = dvaux (ir, is) + &
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dmuxc (ir, is, is1) * &
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drhoscf (ir, is1, ipol)
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ENDDO
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ENDDO
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END DO
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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, &
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xq, drhoscf (1, 1, ipert), nr1, nr2, nr3, nrx1, nrx2, &
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nrx3, nrxx, nspin, nspin_gga, nl, ngm, g, alat, dvaux)
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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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END DO
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DO is = 1, nspin_lsda
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zstareu0(ipol,mode) = zstareu0(ipol,mode) - &
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omega * fac / REAL(nrtot, DP) * &
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DOT_PRODUCT(dvaux(1:nrxx,is),drhoc(1:nrxx))
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END DO
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END DO
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imode0 = imode0 + npe
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END DO
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END DO
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RETURN
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END SUBROUTINE addnlcc_zstar_eu_us
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