/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | m_ts_options.F90 | 492 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 …]
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H A D | m_transiesta.F90 | 66 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 …]
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H A D | m_ts_tri_init.F90 | 124 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)) [all …]
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H A D | m_ts_sparse.F90 | 69 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 …]
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H A D | ts_init.F90 | 126 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 …]
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H A D | m_ts_fullk.F90 | 221 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 …]
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H A D | m_ts_fullg.F90 | 36 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 ) [all …]
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H A D | m_ts_voltage.F90 | 47 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 …]
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H A D | m_ts_trik.F90 | 47 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 …]
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H A D | m_ts_trig.F90 | 44 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 …]
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H A D | m_ts_mumps_init.F90 | 150 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 …]
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H A D | m_ts_mumpsk.F90 | 42 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 …]
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H A D | m_ts_pivot.F90 | 33 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 …]
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H A D | ts_show_regions.f90 | 27 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','#')
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H A D | m_ts_mumpsg.F90 | 39 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 …]
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H A D | m_ts_tri_common.F90 | 30 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)
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H A D | m_ts_gf.F90 | 401 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 …]
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/dports/science/siesta/siesta-4.1.5/Util/TS/TBtrans/ |
H A D | m_tbt_options.F90 | 291 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 …]
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H A D | m_tbtrans.F90 | 44 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 …]
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H A D | m_tbt_regions.F90 | 146 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 …]
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H A D | m_tbt_tri_init.F90 | 79 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 …]
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H A D | m_tbt_save.F90 | 1847 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 …]
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H A D | m_tbt_trik.F90 | 380 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 …]
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H A D | tbt_init.F90 | 262 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 …]
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H A D | m_tbt_sigma_save.F90 | 145 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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