/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/ |
H A D | indabs.f90 | 63 INTEGER :: ikq local 190 ikq = ikk + 1 470 etf(:, ikq), etf_ks(:, ikq), chw_ks, cfacq, dims) 486 IF (ABS(etfd_ks(ibnd, ikq, 1) - etfd_ks(jbnd, ikq, 2)) > eps6) THEN 487 …vmef(1, ibnd, jbnd, ikq) = vmef(1, ibnd, jbnd, ikq) * (etfd(ibnd, ikq, 1) - etfd(jbnd, ikq, 2)) / & 488 (etfd_ks(ibnd, ikq, 1) - etfd_ks(jbnd, ikq, 2)) 490 IF (ABS(etfd_ks(ibnd, ikq, 3) - etfd_ks(jbnd, ikq, 4)) > eps6) THEN 491 …vmef(2, ibnd, jbnd, ikq) = vmef(2, ibnd, jbnd, ikq) * (etfd(ibnd, ikq, 3) - etfd(jbnd, ikq, 4)) / & 492 (etfd_ks(ibnd, ikq, 3) - etfd_ks(jbnd, ikq, 4)) 495 …vmef(3, ibnd, jbnd, ikq) = vmef(3, ibnd, jbnd, ikq) * (etfd(ibnd, ikq, 5) - etfd(jbnd, ikq, 6) ) /… [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | compute_becalp.f90 | 41 integer :: ik, ikq, ipol, ibnd, ig, ios, npwq local 54 ikq = ikqs(ik) 55 npwq = ngk(ikq) 56 call init_us_2 (npwq, igk_k(1,ikq), xk (1, ikq), vkb) 57 call get_buffer (evq, lrwfc, iuwfc, ikq) 64 (xk (ipol, ikq) + g (ipol, igk_k(ig,ikq) ) ) 69 (xk (ipol, ikq) + g (ipol, igk_k(ig,ikq) ) )
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H A D | phq_init.f90 | 78 INTEGER :: nt, ik, ikq, ipol, ibnd, ikk, na, ig, irr, imode0 local 166 ikq = ikqs(ik) 168 npwq= ngk(ikq) 174 IF ( ABS( xq(1) - ( xk(1,ikq) - xk(1,ikk) ) ) > eps8 .OR. & 175 ABS( xq(2) - ( xk(2,ikq) - xk(2,ikk) ) ) > eps8 .OR. & 176 ABS( xq(3) - ( xk(3,ikq) - xk(3,ikk) ) ) > eps8 ) THEN 178 & i6,5x," total number ",i6)') ikk, ikq, nksq 253 CALL get_buffer( evq, lrwfc, iuwfc, ikq ) 256 CALL get_buffer( evq, lrwfc, iuwfc, ikq ) 261 CALL get_buffer( evq, lrwfc, iuwfc, ikq ) [all …]
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H A D | compute_weight.f90 | 33 integer :: ik, ikk, ikq, ibnd, jbnd local 65 ikq = ikqs(ik) 80 theta = wgauss ( (et (jbnd,ikq) - et (ibnd,ikk) ) / degauss, 0) 81 wg2 = wgauss ( (ef - et (jbnd, ikq) ) / degauss, ngauss) 83 IF (et (jbnd,ikq) > et (ibnd,ikk)) THEN 88 IF (ABS(et (jbnd,ikq) - et (ibnd,ikk)) < 1.d-8) theta=0.5d0
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H A D | drhodv.f90 | 65 integer :: mu, ik, ikq, ig, nu_i, nu_j, na_jcart, ibnd, nrec, & local 99 ikq = ikqs(ik) 101 npwq= ngk(ikq) 103 call init_us_2 (npwq, igk_k(1,ikq), xk (1, ikq), vkb) 115 (xk (ipol, ikq) + g (ipol, igk_k(ig,ikq) ) ) 120 (xk (ipol, ikq) + g (ipol, igk_k(ig,ikq) ) )
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H A D | cch_psi_all.f90 | 48 integer :: ibnd, ikq, ig local 67 ikq = ikqs(ik) 68 current_k = ikq ! used in h_psi 94 call zgemm ('C', 'N', nbnd_occ (ikq) , m, npwx*npol, (1.d0, 0.d0) , evq, & 97 call zgemm ('C', 'N', nbnd_occ (ikq) , m, n, (1.d0, 0.d0) , evq, & 105 call zgemm ('N', 'N', npwx*npol, m, nbnd_occ (ikq) , (1.d0, 0.d0) , evq, & 108 call zgemm ('N', 'N', n, m, nbnd_occ (ikq) , (1.d0, 0.d0) , evq, &
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H A D | compute_drhous.f90 | 52 integer :: npw, npwq, ik, ikq, ikk, ig, nu_i, ibnd, ios local 78 ikq = ikqs(ik) 80 npwq= ngk(ikq) 86 call init_us_2 (npwq, igk_k(1,ikq), xk (1, ikq), vkb) 101 if (.not.lgamma.and.nksq.gt.1) call get_buffer (evq, lrwfc, iuwfc, ikq)
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H A D | compute_drhous_nc.f90 | 54 integer :: npw, npwq, ik, ikq, ikk, ig, nu_i, ibnd, ios local 81 ikq = ikqs(ik) 83 npwq= ngk(ikq) 89 call init_us_2 (npwq, igk_k(1,ikq), xk (1, ikq), vkb) 107 if (.not.lgamma.and.nksq.gt.1) call get_buffer(evq, lrwfc, iuwfc, ikq)
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H A D | dnsq_orth.f90 | 61 npw, npwq, ik, ikk, ikq local 131 ikq = ikqs(ik) 133 npwq= ngk(ikq) 141 IF (.NOT.lgamma) CALL get_buffer (evq, lrwfc, iuwfc, ikq) 147 IF (.NOT.lgamma) CALL get_buffer (swfcatomkpq, nwordwfcU, iuatswfc, ikq) 152 IF (.NOT.lgamma) CALL init_us_2 (npwq, igk_k(1,ikq), xk(:,ikq), vkbkpq) 190 CALL dwfc (npwq, igk_k(:,ikq), ikq, icart, &
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H A D | dvqhub_barepsi_us.f90 | 74 ikk, ikq, npw, npwq, ibeta local 98 ikq = ikqs(ik) 100 npwq= ngk(ikq) 141 CALL dwfc (npwq, igk_k(1,ikq), ikq, icart, & 151 IF (.NOT.lgamma) CALL get_buffer (wfcatomkpq, nwordwfcU, iuatwfc, ikq) 156 IF (.NOT.lgamma) CALL get_buffer (swfcatomkpq, nwordwfcU, iuatswfc, ikq) 194 CALL dwfc (npwq, igk_k(1,ikq), ikq, icart, & 208 CALL delta_sphi (ikk, ikq, na, icart, nah, ihubst, wfcatomk, wfcatomkpq, &
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | exx_base.f90 | 134 DO ikq = 1, nkqs 148 working_pool(ikq) = 0 254 DO ikq = 1, temp_nkqs 256 dxk(:) = sxk(:)-temp_xkq(:,ikq) - NINT(sxk(:)-temp_xkq(:,ikq)) 274 dxk(:) = sxk(:) - temp_xkq(:,ikq) - NINT(sxk(:) - temp_xkq(:,ikq)) 358 WRITE( stdout, '(3f12.7,5x,2i5)') (xkq_collect(ikq,ik), ikq=1,3), & 376 DO ikq = 1, nkqs 377 xkq_collect(:,ikq+nkqs) = xkq_collect(:,ikq) 378 index_xk(ikq + nkqs) = index_xk(ikq) + nkstot/2 379 index_sym(ikq + nkqs) = index_sym(ikq) [all …]
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H A D | exx.f90 | 285 INTEGER :: ikq local 303 DO ikq = 1, SIZE(becxx) 304 IF (is_allocated_bec_type(becxx(ikq))) CALL deallocate_bec_type( becxx(ikq) ) 638 DO ikq = 1, nkqs 772 DO ikq = 1, nkqs 773 CALL mp_bcast( exxbuff(:,:,ikq), working_pool(ikq), intra_orthopool_comm ) 967 ik = index_xk(ikq) 1399 ik = index_xk(ikq) 3466 ik = index_xk(ikq) 3478 rhoc(ir) = locbuff(ir,ibnd,ikq) * locbuff(ir,ibnd,ikq) / omega [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/HP/src/ |
H A D | hp_init_q.f90 | 40 INTEGER :: ik, ikk, ikq, ipol, na local 67 ikq = ikqs(ik) 72 IF ( ABS( xq(1) - ( xk(1,ikq) - xk(1,ikk) ) ) > eps8 .OR. & 73 ABS( xq(2) - ( xk(2,ikq) - xk(2,ikk) ) ) > eps8 .OR. & 74 ABS( xq(3) - ( xk(3,ikq) - xk(3,ikk) ) ) > eps8 ) THEN 76 & i6,5x," total number ",i6)') ikk, ikq, nksq 78 WRITE( stdout, '( 5x,"Found ",3f10.7)')((xk(ipol,ikq) & 92 IF (.NOT.lgamma .AND. nksq.EQ.1) CALL get_buffer (evq, lrwfc, iuwfc, ikq)
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/dports/science/berkeleygw/BGW-2.0.0/PlotXct/ |
H A D | input_q.f90 | 40 integer :: ii,jj,ik,ikq,irkq local 117 ikq=0 119 do while((delta.gt.tol).and.(ikq.lt.kgq%nf)) 120 ikq=ikq+1 121 qq(:) = kg%f(:,ik)-(kgq%f(:,ikq)-xct%shift(:)) 136 ii = nint( kgq%f(jj,ikq)-kg%f(jj,ik) ) 137 kgq%f(jj,ikq) = kgq%f(jj,ikq) - dble(ii) 138 kgq%kg0(jj,ikq) = kgq%kg0(jj,ikq) - ii 140 qq(:) = kg%f(:,ik)-(kgq%f(:,ikq)-xct%shift(:)) 145 indexq(ik)=ikq
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/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/ |
H A D | lr_sm1_psi.f90 | 141 ikq, & ! index of the point k+q local 156 ikq = ikqs(ik) 158 IF (n.NE.ngk(ikq)) CALL errore( 'sm1_psiq_k', & 163 CALL init_us_2 (n, igk_k(1,ikq), xk(1,ikq), vkb) 212 ikq, & ! index of the point k+q local 227 ikq = ikqs(ik) 229 IF (n/=ngk(ikq)) CALL errore( 'sm1_psiq_nc', & 234 CALL init_us_2 (n, igk_k(1,ikq), xk(1,ikq), vkb) 319 ikq = ikqs(ik1) 321 npwq = ngk(ikq) [all …]
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H A D | lr_orthoUwfc.f90 | 53 ikq, & ! k+q point local 91 ikq = ikqs(ik) 93 npwq = ngk(ikq) 141 CALL atomic_wfc_nc_updown (ikq, wfcatom) 143 CALL atomic_wfc (ikq, wfcatom) 148 CALL s_phi (npwq, ikq, wfcatom, swfcatom) 162 CALL save_buffer (wfcU, nwordwfcU, iuatwfc, ikq) 171 CALL save_buffer (wfcU, nwordwfcU, iuatswfc, ikq)
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H A D | cft_wave.f90 | 45 INTEGER :: ig, ikk, ikq, npw, npwq local 54 ikq = ikqs(ik) ! points to k+q+G indices 55 npwq= ngk(ikq) 56 CALL fwfft_wave (npwq, igk_k (1,ikq), evc_g, evc_r ) 158 INTEGER :: ig, ikk, ikq, ioff, idx, npw, npwq, ntgrp, right_inc local 192 ikq = ikqs(ik) ! points to k+q+G indices 193 npwq= ngk(ikq) 204 evc_r( dffts%nl(igk_k(ig,ikq)) + ioff, 1 ) 210 + evc_r (dffts%nl(igk_k(ig,ikq))+ ioff,2)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/ |
H A D | lr_dvpsi_eels.f90 | 53 ikq, & ! index of the point k+q local 80 ikq = ikqs(ik) 81 npwq = ngk(ikq) 89 CALL get_buffer (evq, nwordwfc, iunwfc, ikq) 120 CALL init_us_2(npwq, igk_k(1,ikq), xk(1,ikq), vkb) 134 CALL orthogonalize(dvpsi1, evq, ikk, ikq, dpsi, npwq, .false.)
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H A D | lr_exx_kernel.f90 | 306 DO ikq=1,nkqs 311 isym = ABS(index_sym(ikq) ) 314 & k2q(ik) = ikq 325 IF (index_sym(ikq) < 0 ) & 389 INTEGER :: iq, ikq, isym, ikk local 515 DO ikq=1,nkqs 650 INTEGER :: iq, ikq, isym, ik local 715 DO ikq=1,nkqs 721 isym = ABS(index_sym(ikq)) 730 IF (index_sym(ikq) < 0 ) & [all …]
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H A D | orthogonalize_omega.f90 | 81 wgp = wgauss ( (ef - et (jbnd, ikq) ) / degauss, ngauss) 82 deltae = et (jbnd, ikq) - et (ibnd, ikk) 85 IF (jbnd <= nbnd_occ (ikq) ) THEN 104 CALL zgemm( 'C', 'N',nbnd_occ(ikq), nbnd_occ(ikk), npwx*npol, & 108 CALL dgemm( 'C', 'N', nbnd_occ(ikq), nbnd_occ (ikk), 2*npwq, & 112 CALL DGER( nbnd_occ(ikq), nbnd_occ (ikk), -1.0_DP, evq, & 116 CALL zgemm( 'C', 'N', nbnd_occ(ikq), nbnd_occ (ikk), npwq, &
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H A D | dveqpsi_us.f90 | 34 INTEGER :: ik, npw, npwq, ikk, ikq local 58 ikq = ikqs(ik) 60 npwq= ngk(ikq) 70 dvpsi (ig, ibnd) = aux2 (dffts%nl (igk_k (ig,ikq) ) ) 79 dvpsi (ig+npwx, ibnd) = aux2 (dffts%nl (igk_k (ig,ikq) ) )
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H A D | lr_calc_dens_eels.f90 | 53 ikq, & ! index of the point k+q local 70 ikq = ikqs(ik) 71 npwq = ngk(ikq) 83 IF (okvan) CALL init_us_2 (npwq, igk_k(1,ikq), xk(1,ikq), vkb)
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H A D | lr_apply_liouvillian_eels.f90 | 52 ikq, & ! index of the point k+q local 147 ikq = ikqs(ik) 148 npwq = ngk(ikq) 154 CALL init_us_2 (npwq, igk_k(1,ikq), xk(1,ikq), vkb) 161 CALL get_buffer (evq, nwordwfc, iunwfc, ikq) 241 CALL orthogonalize(dvpsi, evq, ikk, ikq, dpsi, npwq, .false.) 250 CALL g2_kin(ikq)
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H A D | sd0psi.f90 | 113 ikq, & ! index of the point k+q local 119 ikq = ikqs(ik) 120 npwq = ngk(ikq) 124 CALL init_us_2(npwq, igk_k(1,ikq), xk(1,ikq), vkb)
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/dports/science/berkeleygw/BGW-2.0.0/NonLinearOptics/ |
H A D | input_q.f90 | 38 integer :: ii,jj,kk,ik,ikq,irkq local 152 ikq=0 154 do while((delta.gt.tol).and.(ikq.lt.kgq%nf)) 155 ikq=ikq+1 156 qq(:) = kg%f(:,ik)-(kgq%f(:,ikq)-xct%shift(:)) 173 ii = nint( kgq%f(jj,ikq)-kg%f(jj,ik) ) 174 kgq%f(jj,ikq) = kgq%f(jj,ikq) - dble(ii) 175 kgq%kg0(jj,ikq) = kgq%kg0(jj,ikq) - ii 177 qq(:) = kg%f(:,ik)-(kgq%f(:,ikq)-xct%shift(:)) 182 indexq(ik)=ikq
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