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Searched refs:Elecs (Results 1 – 25 of 82) sorted by relevance

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/dports/science/siesta/siesta-4.1.5/Src/
H A Dm_ts_options.F90492 Elecs(i)%idx_a = na_u + Elecs(i)%idx_a + 1
508 j = Elecs(i)%idx_a + TotUsedAtoms(Elecs(i)) - 1
512 Elecs(i)%idx_a = j - TotUsedAtoms(Elecs(i)) + 1
516 Elecs(i)%idx_o = lasto(Elecs(i)%idx_a-1)+1
542 i = Elecs(1)%pvt(Elecs(1)%t_dir)
547 rtmp = rtmp / VNORM(Elecs(1)%cell(:,Elecs(1)%t_dir))
571 i = Elecs(1)%pvt(Elecs(1)%t_dir)
572 j = Elecs(2)%pvt(Elecs(2)%t_dir)
578 rtmp = rtmp / VNORM(Elecs(1)%cell(:,Elecs(1)%t_dir))
581 rtmp = rtmp / VNORM(Elecs(2)%cell(:,Elecs(2)%t_dir))
[all …]
H A Dm_transiesta.F9066 use m_ts_options, only : N_Elec, Elecs
192 nullify(Elecs(iEl)%HA,Elecs(iEl)%SA,Elecs(iEl)%Gamma)
197 no_used = Elecs(iEl)%no_used
230 if ( Elecs(iEl)%pre_expand == 0 ) no_used2 = Elecs(iEl)%no_used
231 Elecs(iEl)%GA => Elecs(iEl)%Gamma(1:no_used*no_used2)
274 call ts_trig(N_Elec,Elecs, &
280 call ts_trik(N_Elec,Elecs, &
484 call delete(Elecs(iEl))
626 no_used = Elecs(i)%no_used
627 no_E = TotUsedOrbs(Elecs(i))
[all …]
H A Dm_ts_tri_init.F90124 idx = Elecs(iEl)%idx_o
125 no = TotUsedOrbs(Elecs(iEl))
145 if ( rgn_size(Elecs(iEl)%o_inD) < rgn_size(Elecs(i)%o_inD) ) then
155 N_Elec, Elecs, &
207 idx = Elecs(i)%idx_o
208 no = TotUsedOrbs(Elecs(i))
222 call rgn_init(Elecs(i)%o_inD,no)
230 Elecs(i)%inDpvt%r(io) = Elecs(i)%o_inD%r(io) - idx + 1
350 i = Elecs(iEl)%idx_o
351 no = TotUsedOrbs(Elecs(iEl))
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H A Dm_ts_sparse.F9069 IsVolt, N_Elec, Elecs, & argument
210 if ( ( all(Elecs(:)%Bulk) .and. all(Elecs(:)%DM_update == 1) ) .or. &
211 ( all(.not. Elecs(:)%Bulk) .and. all(Elecs(:)%DM_update == 2) ) ) then
317 i = Elecs(iEl)%idx_o
332 i = Elecs(iEl)%pvt(2)
334 i = Elecs(iEl)%pvt(3)
336 i = Elecs(iEl)%pvt(1)
338 i = Elecs(iEl)%pvt(3)
340 i = Elecs(iEl)%pvt(1)
350 i = Elecs(iEl)%pvt(Elecs(iEl)%t_dir)
[all …]
H A Dts_init.F90126 do ia = Elecs(i)%idx_a , Elecs(i)%idx_a + TotUsedAtoms(Elecs(i)) - 1
148 nC = nTS - sum(TotUsedOrbs(Elecs))
154 if ( minval(TotUsedOrbs(Elecs)) < 2 ) &
159 call ts_show_regions(ucell,na_u,xa,N_Elec,Elecs)
167 call init_Electrode_HS(Elecs(i))
170 if ( Elecs(i)%is_gamma ) then
171 call do_Green(Elecs(i), &
176 call do_Green(Elecs(i), &
183 call delete(Elecs(i))
192 call read_Elec(Elecs(i),Bcast=.true.)
[all …]
H A Dm_ts_fullk.F90221 no = TotUsedOrbs(Elecs(iEl))
380 N_Elec, Elecs, &
391 N_Elec, Elecs, &
416 N_Elec, Elecs, &
422 N_Elec, Elecs, &
514 N_Elec, Elecs, &
521 N_Elec, Elecs, &
649 nullify(Elecs(iEl)%Sigma)
664 N_Elec,Elecs, & argument
863 MASK=(Elecs(:)%DM_update == 0) .and. Elecs(:)%idx_o <= io )
[all …]
H A Dm_ts_fullg.F9036 subroutine ts_fullg(N_Elec,Elecs, & argument
178 no = TotUsedOrbs(Elecs(iEl))
208 io = TotUsedOrbs(Elecs(iEl))
330 N_Elec, Elecs, &
341 N_Elec, Elecs, &
458 N_Elec, Elecs, &
465 N_Elec, Elecs, &
580 nullify(Elecs(iEl)%Sigma)
595 N_Elec,Elecs, & argument
799 MASK=(Elecs(:)%DM_update==0) .and. Elecs(:)%idx_o <= io )
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H A Dm_ts_voltage.F9047 use m_ts_options, only : Elecs, N_Elec
90 V_low = Elecs(1)%mu%mu
91 V_high = Elecs(1)%mu%mu
92 do iEl = 2 , size(Elecs)
93 V_low = min(Elecs(iEl)%mu%mu,V_low)
112 iia = Elecs(iEl)%idx_a - 1 + ia
117 trim(Elecs(iEl)%name),&
140 V_high = Elecs(iElL)%mu%mu
141 V_low = Elecs(iElR)%mu%mu
154 type(Elec), intent(in) :: Elecs(2) local
[all …]
H A Dm_ts_trik.F9047 subroutine ts_trik(N_Elec,Elecs, & argument
247 io = Elecs(iEl)%idx_o
387 N_Elec, Elecs, &
416 N_Elec, Elecs, &
423 N_Elec, Elecs, &
514 N_Elec, Elecs, &
542 call GF_Gamma_GF(zwork_tri, Elecs(iEl), Elecs(iEl)%o_inD%n, &
567 N_Elec, Elecs, &
672 nullify(Elecs(iEl)%Sigma)
684 N_Elec, Elecs, & argument
[all …]
H A Dm_ts_trig.F9044 subroutine ts_trig(N_Elec,Elecs, & argument
240 io = Elecs(iEl)%idx_o
374 N_Elec, Elecs, &
403 N_Elec, Elecs, &
410 N_Elec, Elecs, &
496 N_Elec, Elecs, &
524 call GF_Gamma_GF(zwork_tri, Elecs(iEl), Elecs(iEl)%o_inD%n, &
548 N_Elec, Elecs, &
637 nullify(Elecs(iEl)%Sigma)
649 N_Elec, Elecs, & argument
[all …]
H A Dm_ts_mumps_init.F90150 subroutine prep_LHS(IsVolt, mum,N_Elec,Elecs) argument
166 type(Elec), intent(inout) :: Elecs(N_Elec) local
187 idx = Elecs(iEl)%idx_o
188 no = TotUsedOrbs(Elecs(iEl))
242 type(Elec), intent(inout) :: Elecs(N_Elec) local
264 io = TotUsedOrbs(Elecs(iEl))
290 io = TotUsedOrbs(Elecs(iEl)) ** 2
291 Elecs(iEl)%Sigma => Gf(no+1:no+io)
306 type(Elec), intent(inout) :: Elecs(N_Elec) local
315 call allocate_mum(mum,nzs,N_Elec,Elecs,GF)
[all …]
H A Dm_ts_mumpsk.F9042 subroutine ts_mumpsk(N_Elec,Elecs, & argument
193 call prep_LHS(IsVolt,mum,N_Elec,Elecs)
324 cE, N_Elec, uGF, Elecs, &
338 N_Elec, Elecs, &
379 N_Elec, Elecs, &
386 N_Elec, Elecs, &
471 cE, N_Elec, uGF, Elecs, &
482 N_Elec, Elecs, &
525 N_Elec, Elecs, &
641 nullify(Elecs(iEl)%Sigma)
[all …]
H A Dm_ts_pivot.F9033 N_Elec, Elecs, & argument
63 type(Elec), intent(inout) :: Elecs(N_Elec) local
148 from_elec = '+' // trim(Elecs(1)%name)
149 call rgn_copy(Elecs(1)%o_inD, r_Els)
406 call rgn_copy(Elecs(1)%o_inD, r_Els)
505 if ( Elecs(fan1)%t_dir > 3 ) then
508 p_n(:,1) = Elecs(fan1)%cell(:,Elecs(fan1)%t_dir)
574 if ( Elecs(fan2)%t_dir > 3 ) then
577 p_n(:,2) = Elecs(fan2)%cell(:,Elecs(fan2)%t_dir)
1087 type(Elec), intent(in) :: Elecs(N_Elec) local
[all …]
H A Dts_show_regions.f9027 type(Elec), intent(in) :: Elecs(N_Elec) local
51 ia = Elecs(i)%idx_a
52 ia_mid = ia + TotUsedAtoms(Elecs(i)) - 1
54 rgn%name = 'Elec.'//trim(Elecs(i)%name)
73 ia_mid = (na_u - na_Buf-sum(TotUsedAtoms(Elecs))+1) / 2
100 if ( ia == Elecs(i)%idx_a ) then
101 call out_REGION(ia,TotUsedAtoms(Elecs(i)), &
102 trim(name(Elecs(i)))//' electrode','#')
H A Dm_ts_mumpsg.F9039 subroutine ts_mumpsg(N_Elec,Elecs, & argument
184 call prep_LHS(IsVolt,mum,N_Elec,Elecs)
306 cE, N_Elec, uGF, Elecs, &
320 N_Elec, Elecs, &
361 N_Elec, Elecs, &
368 N_Elec, Elecs, &
446 cE, N_Elec, uGF, Elecs, &
457 N_Elec, Elecs, &
501 N_Elec, Elecs, &
602 nullify(Elecs(iEl)%Sigma)
[all …]
H A Dm_ts_tri_common.F9030 N_Elec, Elecs, padding, worksize) argument
37 type(Elec), intent(in) :: Elecs(N_Elec) local
51 no_max = Elecs(1)%o_inD%n
53 no_max = max(no_max,Elecs(io)%o_inD%n)
56 no_max = maxval(TotUsedOrbs(Elecs))
196 subroutine ts_pivot_tri_sort_el(no_u, pvt, N_Elec, Elecs, tri) argument
211 type(Elec), intent(inout) :: Elecs(N_Elec) local
233 call rgn_copy(Elecs(iE)%o_inD, rEl)
236 call rgn_range(rEl,Elecs(iE)%idx_o, &
237 Elecs(iE)%idx_o + TotUsedOrbs(Elecs(iE))-1)
H A Dm_ts_gf.F90401 N_Elec, uGF, Elecs, & argument
442 if ( any(Elecs(:)%out_of_core) ) then
464 kpt(1) = bkpt(Elecs(i)%pvt(1)) / Elecs(i)%Bloch%B(1)
465 kpt(2) = bkpt(Elecs(i)%pvt(2)) / Elecs(i)%Bloch%B(2)
466 kpt(3) = bkpt(Elecs(i)%pvt(3)) / Elecs(i)%Bloch%B(3)
469 select case ( Elecs(i)%t_dir )
482 kpt(Elecs(i)%t_dir) = 0._dp
505 if ( Elecs(i)%out_of_core ) then
528 Elecs(i)%bkpt_cur = kpt
531 ikpt, Elecs(i), c, &
[all …]
/dports/science/siesta/siesta-4.1.5/Util/TS/TBtrans/
H A Dm_tbt_options.F90291 Elecs(:)%Bulk = fdf_get('TBT.Elecs.Bulk',Elecs(1)%Bulk)
313 Elecs(:)%ReUseGF = fdf_get('TBT.Elecs.GF.ReUse',Elecs(1)%ReUseGF)
348 Elecs(i)%idx_a = na_u + Elecs(i)%idx_a + 1
364 j = Elecs(i)%idx_a + TotUsedAtoms(Elecs(i)) - 1
368 Elecs(i)%idx_a = j - TotUsedAtoms(Elecs(i)) + 1
372 Elecs(i)%idx_o = lasto(Elecs(i)%idx_a-1)+1
397 i = Elecs(1)%pvt(Elecs(1)%t_dir)
398 j = Elecs(2)%pvt(Elecs(2)%t_dir)
405 rtmp = rtmp / VNORM(Elecs(1)%cell(:,Elecs(1)%t_dir))
408 rtmp = rtmp / VNORM(Elecs(2)%cell(:,Elecs(2)%t_dir))
[all …]
H A Dm_tbtrans.F9044 use m_tbt_options, only : N_Elec, Elecs
167 nq(iEl) = Elecs(iEl)%Bloch%size()
170 nullify(Elecs(iEl)%HA,Elecs(iEl)%SA,Elecs(iEl)%Gamma)
175 no_used = Elecs(iEl)%no_used
185 if ( .not. Elecs(iEl)%Bulk ) then
196 no_used2 = Elecs(iEl)%no_used
213 if ( Elecs(iEl)%pre_expand == 0 ) no_used2 = Elecs(iEl)%no_used
214 Elecs(iEl)%GA => Elecs(iEl)%Gamma(1:no_used*no_used2)
350 call delete(Elecs(iEl))
393 nsize = nsize + nnzs(Elecs(iEl)%H00) + nnzs(Elecs(iEl)%H01) ! double
[all …]
H A Dm_tbt_regions.F90146 ia1 = Elecs(iEl)%idx_a
150 ia1 = Elecs(iEl)%idx_o
320 i = Elecs(iEl)%pvt(2)
322 i = Elecs(iEl)%pvt(3)
324 i = Elecs(iEl)%pvt(1)
326 i = Elecs(iEl)%pvt(3)
338 i = Elecs(iEl)%pvt(Elecs(iEl)%t_dir)
556 Elecs(iEl)%o_inD%name = '[O]-'//trim(Elecs(iEl)%name)//' in D'
560 call rgn_copy(Elecs(iEl)%o_inD, Elecs(iEl)%inDpvt)
616 if ( rgn_size(Elecs(iEl)%o_inD) < rgn_size(Elecs(i)%o_inD) ) then
[all …]
H A Dm_tbt_tri_init.F9079 call rgn_range(tmp_roEl, Elecs(i)%idx_o, Elecs(i)%idx_o + TotUsedOrbs(Elecs(i)) - 1)
91 call ts_rgn2TriMat(1, Elecs(i:i), .false., &
230 call ts_rgn2TriMat(N_Elec, Elecs, .true., &
253 call rgn_assoc(r_tmp, Elecs(iEl)%inDpvt)
257 do i = 1, Elecs(iEl)%o_inD%n
265 Elecs(iEl)%inDpvt%sorted = .true.
267 if ( r_tmp%n /= Elecs(iEl)%inDpvt%n ) then
272 do i = 1, Elecs(iEl)%o_inD%n
278 n = Elecs(iEl)%o_inD%n
448 type(Elec), intent(inout) :: Elecs(N_Elec) local
[all …]
H A Dm_tbt_save.F901847 El1=Elecs(iEl), El2=Elecs(jEl))
1852 El1=Elecs(iEl), El2=Elecs(jEl))
1861 El1=Elecs(iEl), El2=Elecs(jEl))
1866 El1=Elecs(iEl), El2=Elecs(jEl))
1888 Elecs(iEl)%mu%mu, Elecs(iEl)%mu%kT, &
1889 Elecs(jEl)%mu%mu, Elecs(jEl)%mu%kT )
1942 Elecs(iEl)%mu%mu, Elecs(iEl)%mu%kT, &
1943 Elecs(jEl)%mu%mu, Elecs(jEl)%mu%kT )
1970 V = ( Elecs(iEl)%mu%mu - Elecs(jEl)%mu%mu ) / eV
2324 El1=Elecs(iEl), El2=Elecs(jEl))
[all …]
H A Dm_tbt_trik.F90380 no = Elecs(iEl)%no_u ** 2
386 if ( Elecs(iEl)%no_u /= Elecs(iEl)%no_used ) io = io + no
405 no = maxval(Elecs(:)%o_inD%n)
412 io = Elecs(1)%o_inD%n
413 Elecs(1)%o_inD%n = no
431 Elecs(1)%o_inD%n = io
489 io = io + max(TotUsedOrbs(Elecs(iEl)),Elecs(iEl)%o_inD%n)**2
581 io = max(TotUsedOrbs(Elecs(iEl)),Elecs(iEl)%o_inD%n) ** 2
1168 call GF_Gamma_GF(zwork_tri, Elecs(iEl), Elecs(iEl)%o_inD%n, &
1205 Elecs(iEl))
[all …]
H A Dtbt_init.F90262 call init_Electrode_HS(Elecs(iEl))
264 if ( Elecs(iEl)%is_gamma ) then
265 call do_Green(Elecs(iEl), &
269 call do_Green(Elecs(iEl), &
275 call delete(Elecs(iEl))
300 call tbt_init_regions(N_Elec,Elecs,TSHS%cell, &
304 call tbt_init_kregions(r_aBuf,N_Elec,Elecs,TSHS%cell, &
327 call tbt_print_regions( TSHS%na_u, TSHS%lasto, N_Elec, Elecs)
335 call init_proj_T( N_Elec, Elecs , save_DATA )
337 call proj_print( N_Elec, Elecs )
[all …]
H A Dm_tbt_sigma_save.F90145 N_Elec, Elecs, raEl, roElpd, btd_El, & argument
171 type(Elec), intent(in) :: Elecs(N_Elec) local
233 dic = dic // ('no_e'.kv.Elecs(iEl)%o_inD%n)
452 i = TotUsedAtoms(Elecs(iEl))
488 no_e = Elecs(iEl)%o_inD%n
498 call ncdf_put_var(grp,'mu',Elecs(iEl)%mu%mu)
513 call ncdf_put_var(grp,'eta',Elecs(iEl)%Eta)
619 type(Elec), intent(in) :: Elecs(N_Elec) local
648 no_e = max(no_e,Elecs(iEl)%o_inD%n)
662 no_e = Elecs(iEl)%o_inD%n
[all …]

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