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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/
H A Dindabs.f9063 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/
H A Dcompute_becalp.f9041 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) ) )
H A Dphq_init.f9078 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 …]
H A Dcompute_weight.f9033 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
H A Ddrhodv.f9065 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) ) )
H A Dcch_psi_all.f9048 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, &
H A Dcompute_drhous.f9052 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)
H A Dcompute_drhous_nc.f9054 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)
H A Ddnsq_orth.f9061 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, &
H A Ddvqhub_barepsi_us.f9074 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, &
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dexx_base.f90134 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 …]
H A Dexx.f90285 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/HP/src/
H A Dhp_init_q.f9040 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)
/dports/science/berkeleygw/BGW-2.0.0/PlotXct/
H A Dinput_q.f9040 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
/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/
H A Dlr_sm1_psi.f90141 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 …]
H A Dlr_orthoUwfc.f9053 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)
H A Dcft_wave.f9045 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)
/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/
H A Dlr_dvpsi_eels.f9053 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.)
H A Dlr_exx_kernel.f90306 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 …]
H A Dorthogonalize_omega.f9081 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, &
H A Ddveqpsi_us.f9034 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) ) )
H A Dlr_calc_dens_eels.f9053 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)
H A Dlr_apply_liouvillian_eels.f9052 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)
H A Dsd0psi.f90113 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)
/dports/science/berkeleygw/BGW-2.0.0/NonLinearOptics/
H A Dinput_q.f9038 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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