PW/src/exx.f90

328     USE wvfct,                ONLY : nbnd, npwx, wg, current_k
874     USE wvfct,          ONLY : npwx, current_k, nbnd
950     current_ik = global_kpoint_index( nkstot, current_k )
951     xkp = xk(:,current_k)
971        CALL g2_convolution_all( dfftt%ngm, gt, xkp, xkq, iq, current_k )
1113                    vc(dfftt%nl(ig),ii)  = coulomb_fac(ig,iq,current_k) * psi_rhoc_work(dfftt%nl(ig))
1114 …                 vc(dfftt%nlm(ig),ii) = coulomb_fac(ig,iq,current_k) * psi_rhoc_work(dfftt%nlm(ig))
1189 …     big_result(ig,ibnd) = big_result(ig,ibnd) - exxalfa*result(dfftt%nl(igk_exx(ig,current_k)),ii)
1194                                      igk_exx(1,current_k), deexx(:,ii), eps_occ, exxalfa )
1231     USE wvfct,          ONLY : npwx, current_k, nbnd
1321     current_ik = global_kpoint_index( nkstot, current_k )
1322     xkp = xk(:,current_k)
1354              temppsic_nc(dfftt%nl(igk_exx(ig,current_k)),1,ii) = psi(ig,ii)
1355              temppsic_nc(dfftt%nl(igk_exx(ig,current_k)),2,ii) = psi(npwx+ig,ii)
1366              temppsic( dfftt%nl(igk_exx(ig,current_k)), ii ) = psi(ig,ii)
1403        CALL g2_convolution_all( dfftt%ngm, gt, xkp, xkq, iq, current_k )
1408           facb(dfftt%nl(ig)) = coulomb_fac(ig,iq,current_k)
1619                                    result_nc(dfftt%nl(igk_exx(ig,current_k)),1,ii)
1621                                      result_nc(dfftt%nl(igk_exx(ig,current_k)),2,ii)
1629                                    result(dfftt%nl(igk_exx(ig,current_k)),ii)
1634        IF (okvan) CALL add_nlxx_pot( lda, big_result(:,ibnd), xkp, n, igk_exx(:,current_k), &
1701     USE wvfct,                  ONLY : nbnd, npwx, wg, current_k
1732        current_k = ik
2441     USE wvfct,                ONLY : nbnd, npwx, wg, current_k
2506        current_k = ikk
2516           ikq  = index_xkq(current_k,iq)
2534                 q(1) = xk(1,current_k) - xkq(1) + g(1,ig)
2535                 q(2) = xk(2,current_k) - xkq(2) + g(2,ig)
2536                 q(3) = xk(3,current_k) - xkq(3) + g(3,ig)
2538                 q(1) = xk(1,current_k) - xkq(1) + g_exx(1,ig)
2539                 q(2) = xk(2,current_k) - xkq(2) + g_exx(2,ig)
2540                 q(3) = xk(3,current_k) - xkq(3) + g_exx(3,ig)
2963     USE wvfct,            ONLY : nbnd, npwx, current_k
3003        current_k = ik
3103     USE wvfct,        ONLY : current_k, wg
3142     CALL matcalc( '<xi|phi>', .FALSE. , 0, nnpw, nbndproj, nbnd, xi(1,1,current_k), &
3147     CALL ZGEMM( 'N', 'N', nnpw, nbnd, nbndproj, -(One,Zero), xi(1,1,current_k), &
3158                                                ' k=',current_k,' spin=',current_spin,' npw=', &
3162                                                ' k=',current_k,' spin=',current_spin,' npw=', &
3223     USE wvfct,                ONLY : current_k, npwx
3267       CALL matcalc_k( 'exact', .TRUE., 0, current_k, npwx*npol, nbndproj, nbndproj, &
3272                                               ' k=',current_k,' npw=',nnpw,' Ex(k)=',exxe
3275     IF(wk(current_k)/=0._dp)THEN
3285        CALL vexxace_k( nnpw, nbnd, evc0(1,1,current_k), exxe )
3286        evc0(:,:,current_k) = phi(:,:)
3335     USE wvfct,                ONLY : current_k, npwx
3370     CALL matcalc_k( '<xi|phi>', .FALSE., 0, current_k, npwx*npol, nbndproj, nbnd, &
3371                     xi(1,1,current_k), phi, cmexx, exxe )
3374     CALL ZGEMM( 'N', 'N', npwx*npol, nbnd, nbndproj, -(One,Zero), xi(1,1,current_k), &
3384        CALL matcalc_k( 'ACE', .TRUE., 0, current_k, npwx*npol, nbnd, nbnd, phi, vv, cmexx, exxe )
3388                     ' k=',current_k,' npw=',nnpw, ' Ex(k)=',exxe
3391                        ' k=',current_k,' npw=',nnpw
3412     USE wvfct,             ONLY : current_k
3458     current_ik = global_kpoint_index( nkstot, current_k )
3459     xkp = xk(:,current_k)
3785     USE wvfct,           ONLY : current_k, npwx
3828     current_ik = global_kpoint_index ( nkstot, current_k )
3833     xkp = xk(:,current_k)
3845              IF ((exxmat(ibnd,ikq,jbnd,current_k) > local_thr).AND. &
3878           hpsi(ig,jbnd) = hpsi(ig,jbnd) - exxalfa*RESULT(dfftt%nl(igk_exx(ig,current_k)))
3894         RESULT2(ig,jbnd) = rhoc(dfftt%nl(igk_exx(ig,current_k)))
3899 …CALL matcalc_k( 'M1-', .TRUE., 0, current_k, npwx*npol, NBands, NBands, RESULT2, hpsi, mexx, exxe )