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  • Committer: Nick Papior
  • Date: 2018-10-25 20:17:10 UTC
  • mfrom: (560.1.463 4.1)
  • Revision ID: nickpapior@gmail.com-20181025201710-y5u05fnigepa6lq0
Merged r1022-1023, grid-cell-sampling grid and TSDE writes for fixspin

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Src/save_density_matrix.F90
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    ! Eventually it can be a cleaner routine
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    use precision,            only:  dp
 
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    use class_dSpData2D,      only:  val
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    use sparse_matrices,      only:  maxnh
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#ifdef TIMING_IO
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    use sparse_matrices,      only:  numh
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    use siesta_geom,          only:  nsc
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    use siesta_options,       only:  writedm, writedm_cdf
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    use siesta_options,       only:  writedm_cdf_history
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    use siesta_options,       only:  idyn, nmove
 
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    use siesta_options,       only:  idyn, nmove, fixspin
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    use m_steps,              only:  istp
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    use sparse_matrices,      only:  Dscf, DM_2D
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    use fdf,                  only:  fdf_get
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    use m_ts_iodm,            only:  write_ts_dm
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    use m_ts_global_vars,     only:  TSrun
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    use m_ts_options,         only:  TS_DE_save
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    use m_energies,           only:  Ef
 
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    use m_energies,           only:  Ef, Efs
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    implicit none
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    logical, intent(in) :: SCFconverged
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    logical, intent(in), optional  :: when
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    character(len=*), intent(in), optional   :: file
 
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    real(dp), pointer :: EDM(:, :), DM(:,:)
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    logical :: do_write
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    end if
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    if ( do_write ) then
 
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      if ( fixspin ) then
 
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        ! For fixed spin calculations we shift the energy-density according
 
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        ! to the first spin
 
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        DM => val(DM_2D)
 
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        EDM => val(EDM_2D)
 
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        call daxpy(size(DM,1),Efs(1)-Efs(2),DM(1,2),1,EDM(1,2),1)
 
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        Ef = Efs(1)
 
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      end if
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      call write_ts_dm(trim(slabel)//'.TSDE', nsc, DM_2D, EDM_2D, Ef)
 
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      if ( fixspin ) then
 
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        ! Shift back
 
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        call daxpy(size(DM,1),Efs(2)-Efs(1),DM(1,2),1,EDM(1,2),1)
 
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      end if
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    end if
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  end subroutine save_density_matrix