mirror of https://gitlab.com/QEF/q-e.git
318 lines
11 KiB
Fortran
318 lines
11 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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!----------------------------------------------------------------------
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subroutine dvanqq
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!----------------------------------------------------------------------
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!! This routine calculates four integrals of the Q functions and
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!! its derivatives with \(\text{Vloc}\) and \(\text{Veff}\) which are used
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!! to compute term \(dV_\text{bare}/d\tau \cdot \psi\) in
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!! \(\texttt{addusdvqpsi}\) and in \(\texttt{addusdynmat}\).
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!! The result is stored in int1, int2, int4, int5. The routine is called
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!! only once. int4 and int5 are deallocated after use in \(\texttt{addusdynmat}\).
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!
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!! int1: Eq.(B20) of Ref.[1];
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!! int2: Eq.(B21) of Ref.[1];
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!! int4: Eq.(B23) of Ref.[1];
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!! int5: Eq.(B24) of Ref.[1].
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!
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!! [1] PRB 64, 235118 (2001).
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!
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!
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USE kinds, only : DP
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USE cell_base, ONLY : omega, tpiba2, tpiba
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USE ions_base, ONLY : nat, ityp, ntyp => nsp
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USE fft_base, ONLY: dfftp
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USE fft_interfaces, ONLY: fwfft
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USE gvect, ONLY : ngm, gg, g, mill, eigts1, eigts2, eigts3
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USE scf, ONLY : v, vltot
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USE noncollin_module, ONLY : noncolin, nspin_mag, lspinorb
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USE uspp, ONLY: okvan, ijtoh
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USE uspp_param, ONLY: upf, lmaxq, nh
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USE mp_bands, ONLY: intra_bgrp_comm
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USE mp, ONLY: mp_sum
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USE phus, ONLY : int1, int2, int4, int4_nc, int5, int5_so
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USE partial, ONLY : nat_todo, nat_todo_input, atomo, set_local_atomo
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USE lr_symm_base, ONLY : nsymq
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USE symm_base, ONLY : irt
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USE eqv, ONLY : vlocq
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USE qpoint, ONLY : eigqts, xq
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USE control_lr, ONLY : lgamma, rec_code_read
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implicit none
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!
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! And the local variables
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!
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integer :: nat_l
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! effective number of atoms to do when nat_todo_input > 0
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integer,allocatable :: atomo_l(:)
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integer :: nt, na, nb, ig, nta, ntb, ir, ih, jh, ijh, ipol, jpol, is, na_l, nb_l
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! counters
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real(DP), allocatable :: qmod (:), qmodg (:), qpg (:,:), &
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ylmkq (:,:), ylmk0 (:,:)
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! the modulus of q+G
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! the modulus of G
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! the q+G vectors
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! the spherical harmonics
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complex(DP) :: fact, fact1,z9aux(9)
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complex(DP), allocatable :: aux1 (:), aux2 (:),&
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aux3 (:), aux5 (:), aux35(:,:), veff (:,:), sk(:)
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! work space
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complex(DP), allocatable, target :: qgm(:)
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! the augmentation function at G
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complex(DP), pointer :: qgmq (:)
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! the augmentation function at q+G
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if (.not.okvan) return
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if (rec_code_read >= -20) return
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call start_clock ('dvanqq')
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int1(:,:,:,:,:) = (0.d0, 0.d0)
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int2(:,:,:,:,:) = (0.d0, 0.d0)
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int4(:,:,:,:,:) = (0.d0, 0.d0)
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int5(:,:,:,:,:) = (0.d0, 0.d0)
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allocate (sk ( ngm))
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allocate (aux1( ngm))
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allocate(aux35(9,ngm))
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allocate (qmodg( ngm))
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allocate (ylmk0( ngm , lmaxq * lmaxq))
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allocate (qgm ( ngm))
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if (.not.lgamma) then
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allocate (ylmkq(ngm , lmaxq * lmaxq))
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allocate (qmod( ngm))
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allocate (qgmq( ngm))
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else
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qgmq =>qgm
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endif
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!
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! compute spherical harmonics
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!
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call ylmr2 (lmaxq * lmaxq, ngm, g, gg, ylmk0)
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do ig = 1, ngm
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qmodg (ig) = sqrt (gg (ig) ) * tpiba
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enddo
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if (.not.lgamma) then
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allocate (qpg (3, ngm))
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call setqmod (ngm, xq, g, qmod, qpg)
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call ylmr2 (lmaxq * lmaxq, ngm, qpg, qmod, ylmkq)
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deallocate (qpg)
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do ig = 1, ngm
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qmod (ig) = sqrt (qmod (ig) ) * tpiba
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enddo
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endif
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if (nat_todo_input > 0 ) then
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call set_local_atomo(nat, nat_todo, atomo, nsymq, irt, nat_l, atomo_l)
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else
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nat_l = nat
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end if
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!
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! we start by computing the FT of the effective potential
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!
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allocate (veff ( dfftp%nnr , nspin_mag))
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do is = 1, nspin_mag
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if (nspin_mag.ne.4.or.is==1) then
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do ir = 1, dfftp%nnr
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veff (ir, is) = CMPLX(vltot (ir) + v%of_r (ir, is), 0.d0,kind=DP)
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enddo
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else
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do ir = 1, dfftp%nnr
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veff (ir, is) = CMPLX(v%of_r (ir, is), 0.d0,kind=DP)
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enddo
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endif
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CALL fwfft ('Rho', veff (:, is), dfftp)
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enddo
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!
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! We compute here four of the five integrals needed in the phonon
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!
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fact1 = CMPLX(0.d0, - tpiba * omega,kind=DP)
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!
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do ntb = 1, ntyp
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if (upf(ntb)%tvanp ) then
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do ih = 1, nh (ntb)
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do jh = ih, nh (ntb)
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ijh = ijtoh(ih,jh,ntb)
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!
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! compute the augmentation function
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!
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call qvan2 (ngm, ih, jh, ntb, qmodg, qgm, ylmk0)
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!
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if (.not.lgamma) call qvan2 (ngm, ih, jh, ntb, qmod, qgmq, ylmkq)
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!
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! NB: for this integral the moving atom and the atom of Q
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! do not necessarily coincide
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!
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do nb = 1, nat
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if (ityp (nb) == ntb) then
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do ig = 1, ngm
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aux1 (ig) = qgmq (ig) * eigts1 (mill(1,ig), nb) &
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* eigts2 (mill(2,ig), nb) &
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* eigts3 (mill(3,ig), nb)
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enddo
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do na_l = 1, nat_l
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if (nat_l < nat ) then
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na = atomo_l(na_l)
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else
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na = na_l
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end if
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fact = eigqts (na) * CONJG(eigqts (nb) )
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!
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! nb is the atom of the augmentation function
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!
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nta = ityp (na)
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!
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do ig=1, ngm
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sk(ig)= vlocq(ig,nta) * eigts1(mill(1,ig), na) &
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* eigts2(mill(2,ig), na) &
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* eigts3(mill(3,ig), na)
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enddo
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!
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! FIXME: replace zgemv with zgemm
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!
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!$omp parallel do default(shared) private(ig)
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do ig =1, ngm
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aux35(1:3,ig) = conjg(sk(ig)) * (g(1:3,ig) + xq (1:3))
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aux35(4:6,ig) = aux35(1,ig) * (g(1:3,ig) + xq (1:3))
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aux35(7:8,ig) = aux35(2,ig) * (g(2:3,ig) + xq (2:3))
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aux35(9,ig) = aux35(3,ig) * (g(3,ig) + xq (3))
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end do
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call zgemv('N', 9,ngm,cmplx(1._dp, 0._dp,kind=dp),aux35,9,aux1,1,(0._dp,0._dp),z9aux,1)
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z9aux(4:9) = conjg(fact)*tpiba2*omega*z9aux(4:9)
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!
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int2(ih,jh,1:3,na,nb) = conjg(z9aux(1:3)) * fact * fact1
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!
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z9aux(1:3) = z9aux(4:6)
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z9aux( 4) = z9aux (2)
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z9aux(5:6) = z9aux(7:8)
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z9aux(7) = z9aux(3)
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z9aux(8) = z9aux(6)
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!
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call zcopy(9, z9aux(1),1, int5(ijh,1,1,na,nb), size(int5,1))
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!
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enddo
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if (.not.lgamma) then
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do ig = 1, ngm
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aux1 (ig) = qgm (ig) * eigts1 (mill(1,ig), nb) &
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* eigts2 (mill(2,ig), nb) &
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* eigts3 (mill(3,ig), nb)
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enddo
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endif
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do is = 1, nspin_mag
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!$omp parallel do default(shared) private(ig)
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do ig = 1, ngm
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aux35(1:3,ig) = conjg(veff (dfftp%nl (ig), is)) * g (1:3, ig)
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aux35(4:6,ig) = aux35(1,ig) * g(1:3,ig)
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aux35(7:8,ig) = aux35(2,ig) * g(2:3,ig)
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aux35(9,ig) = aux35(3,ig) * g(3,ig)
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end do
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call zgemv('N',9,ngm,cmplx(1._dp, 0._dp,kind=dp), aux35,9,aux1,1,(0._dp,0._dp),z9aux,1)
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!
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z9aux(4:9) = -tpiba2 * omega * z9aux(4:9)
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int1(ih,jh,1:3,nb,is) = -fact1 * conjg(z9aux(1:3))
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!
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z9aux(1:3) = z9aux(4:6)
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z9aux( 4) = z9aux (2)
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z9aux(5:6) = z9aux(7:8)
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z9aux(7) = z9aux(3)
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z9aux(8) = z9aux(6)
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!
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call zcopy(9, z9aux(1),1, int4(ijh,1,1,nb,is), size(int4,1))
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!
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enddo
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endif
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enddo
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enddo
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enddo
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do ih = 1, nh (ntb)
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do jh = ih + 1, nh (ntb)
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!
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! We use the symmetry properties of the integral factor
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!
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do nb =1, nat
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if (ityp (nb) == ntb) then
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do ipol = 1, 3
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do is = 1, nspin_mag
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int1(jh,ih,ipol,nb,is) = int1(ih,jh,ipol,nb,is)
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enddo
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do na_l = 1, nat_l
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if (nat_l < nat ) then
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na = atomo_l(na_l)
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else
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na = na_l
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end if
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int2(jh,ih,ipol,na,nb) = int2(ih,jh,ipol,na,nb)
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enddo
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enddo
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endif
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enddo
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enddo
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enddo
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endif
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enddo
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call mp_sum( int1, intra_bgrp_comm )
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call mp_sum( int2, intra_bgrp_comm )
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call mp_sum( int4, intra_bgrp_comm )
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call mp_sum( int5, intra_bgrp_comm )
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IF (noncolin) THEN
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CALL set_int12_nc(0)
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int4_nc = (0.d0, 0.d0)
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IF (lspinorb) int5_so = (0.d0, 0.d0)
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DO nt = 1, ntyp
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IF ( upf(nt)%tvanp ) THEN
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DO na_l = 1, nat_l
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IF (nat_l < nat) THEN
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na = atomo_l(na_l)
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ELSE
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na = na_l
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END IF
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IF (ityp(na)==nt) THEN
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IF (upf(nt)%has_so) THEN
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CALL transform_int4_so(int4,na)
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CALL transform_int5_so(int5,na)
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ELSE
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CALL transform_int4_nc(int4,na)
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IF (lspinorb) CALL transform_int5_nc(int5,na)
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END IF
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END IF
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END DO
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END IF
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END DO
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END IF
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! do ih=1,nh(1)
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! do jh=1,nh(1)
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! do ipol=1,3
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! WRITE( stdout,'(3i5,2f20.10)') ipol,ih,jh,int2(ih,jh,ipol,1,1)
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! enddo
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! enddo
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! enddo
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! call stop_ph(.true.)
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deallocate (veff)
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if (.not.lgamma) then
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deallocate(qgmq)
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deallocate (qmod)
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deallocate (ylmkq)
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endif
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deallocate (qgm)
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deallocate (ylmk0)
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deallocate (qmodg)
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deallocate(aux35)
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deallocate (aux1)
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deallocate (sk)
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call stop_clock ('dvanqq')
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return
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end subroutine dvanqq
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