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Viewing changes to Src/m_ts_trik.F90

  • Committer: Alberto Garcia
  • Date: 2018-06-04 16:10:46 UTC
  • mfrom: (697.2.2 trunk)
  • Revision ID: albertog@icmab.es-20180604161046-fsufw3pl21dnb5g5
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Src/m_ts_trik.F90
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    ! Self-energy expansion
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    use m_ts_elec_se
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    use m_ts_kpoints, only : ts_nkpnt, ts_kpoint, ts_kweight
 
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    use ts_kpoint_scf_m, only : ts_kpoints_scf
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    use m_ts_options, only : Calc_Forces
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    use m_ts_options, only : N_mu, mus
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    ! start the itterators
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    call itt_init  (SpKp,end1=nspin,end2=ts_nkpnt)
 
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    call itt_init  (SpKp,end1=nspin,end2=ts_kpoints_scf%N)
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    ! point to the index iterators
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    call itt_attach(SpKp,cur1=ispin,cur2=ikpt)
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       end if
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       ! Include spin factor and 1/(2\pi)
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       kpt(:) = ts_kpoint(:,ikpt)
 
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       kpt(:) = ts_kpoints_scf%k(:,ikpt)
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       ! create the k-point in reciprocal space
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       call kpoint_convert(ucell,kpt,bkpt,1)
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       kw = 0.5_dp / Pi * ts_kweight(ikpt)
 
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       kw = 0.5_dp / Pi * ts_kpoints_scf%w(ikpt)
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       if ( nspin == 1 ) kw = kw * 2._dp
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#ifdef TRANSIESTA_TIMING
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    ! Self-energy expansion
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    use m_ts_elec_se
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    use m_ts_kpoints, only : ts_nkpnt, ts_kpoint, ts_kweight
 
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    use ts_kpoint_scf_m, only : ts_kpoints_scf
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    use m_ts_sparse, only : ts_sp_uc, tsup_sp_uc
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    use m_ts_sparse, only : ltsup_sp_sc, sc_off
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    zDM => val(spuDM)
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    call newdSpData2D(ltsup_sp_sc,1, sp_dist,spDM   ,name='TS spDM')
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    call itt_init  (SpKp,end1=nspin,end2=ts_nkpnt)
 
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    call itt_init  (SpKp,end1=nspin,end2=ts_kpoints_scf%N)
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    call itt_attach(SpKp,cur1=ispin,cur2=ikpt)
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    call init_val(spDM)
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    do while ( .not. itt_step(SpKp) )
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       kpt(:) = ts_kpoint(:,ikpt)
 
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       kpt(:) = ts_kpoints_scf%k(:,ikpt)
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       call kpoint_convert(ucell,kpt,bkpt,1)
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       kw = 0.5_dp / Pi * ts_kweight(ikpt)
 
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       kw = 0.5_dp / Pi * ts_kpoints_scf%w(ikpt)
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       if ( nspin == 1 ) kw = kw * 2._dp
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#ifdef TRANSIESTA_TIMING