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Viewing changes to Src/m_transiesta.F90

  • Committer: Alberto Garcia
  • Date: 2018-06-04 16:10:46 UTC
  • mfrom: (697.2.2 trunk)
  • Revision ID: albertog@icmab.es-20180604161046-fsufw3pl21dnb5g5
Sync to trunk-699

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Src/m_transiesta.F90
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    use class_OrbitalDistribution
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    use class_Sparsity
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    use m_ts_kpoints, only : ts_nkpnt, ts_Gamma
 
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    use ts_kpoint_scf_m, only : ts_kpoints_scf, ts_gamma_scf
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    use m_ts_electype
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       end if
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       ! print out estimated memory usage...
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       call ts_print_memory(ts_Gamma)
 
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       call ts_print_memory(ts_gamma_scf)
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       call ts_print_charges(N_Elec,Elecs, Qtot, sp_dist, sparse_pattern, &
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            nspin, n_nzs, DM, S)
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       call open_GF(N_Elec,Elecs,uGF,NEn,.false.)
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       if ( ts_method == TS_FULL ) then
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          if ( ts_Gamma ) then
 
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          if ( ts_gamma_scf ) then
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             call ts_fullg(N_Elec,Elecs, &
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                  nq, uGF, nspin, na_u, lasto, &
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                  sp_dist, sparse_pattern, &
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                  H, S, DM, EDM, Ef, DE_NEGF)
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          end if
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       else if ( ts_method == TS_BTD ) then
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          if ( ts_Gamma ) then
 
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          if ( ts_gamma_scf ) then
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             call ts_trig(N_Elec,Elecs, &
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                  nq, uGF, nspin, na_u, lasto, &
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                  sp_dist, sparse_pattern, &
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          end if
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#ifdef SIESTA__MUMPS
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       else if ( ts_method == TS_MUMPS ) then
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          if ( ts_Gamma ) then
 
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          if ( ts_gamma_scf ) then
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             call ts_mumpsg(N_Elec,Elecs, &
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                  nq, uGF, nspin, na_u, lasto, &
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                  sp_dist, sparse_pattern, &
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                Ef = Ef + 0.01_dp * eV
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             end if
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          else if ( ts_method == TS_BTD ) then
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             if ( ts_Gamma ) then
 
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             if ( ts_gamma_scf ) then
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                call ts_trig_Fermi(N_Elec,Elecs, &
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                     nq, uGF, nspin, na_u, lasto, &
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                     sp_dist, sparse_pattern, &
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         end if
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         if ( Elecs(iEl)%out_of_core ) then
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            call read_Green(uGF(iEl),Elecs(iEl), ts_nkpnt, NEn )
 
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            call read_Green(uGF(iEl),Elecs(iEl), ts_kpoints_scf%N, NEn )
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         end if
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      end do