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Viewing changes to Src/siesta_tddft.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/siesta_tddft.F90
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    use atomlist,      only: no_s, no_l, no_u, indxuo
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    use m_spin,        only: nspin
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    use m_gamma
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    use Kpoint_grid,    only: nkpnt, kpoint, kweight
 
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    use kpoint_scf_m,    only: kpoints_scf
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    use m_compute_energies, only: compute_energies
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    use m_state_analysis, only: state_analysis
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    ! ms_scalapack_setup. Which is now implicit in changebasis. 
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    if ( istep == 1 ) then
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       allocate(wavef_ms(nkpnt,nspin))
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       call iowavef('read',wavef_ms,no_u,nkpnt,nspin)
 
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       allocate(wavef_ms(kpoints_scf%N,nspin))
 
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       call iowavef('read',wavef_ms,no_u,kpoints_scf%N,nspin)
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       IF (IONode) THEN
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       write(6,'(a)') 'Computing DM from initial KS wavefunctions'
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       END IF
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      ! The wavefunctions are saved after transforming into the current basis
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      ! but before evolving them to future.This keeps the wavefunctions
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      ! concurrent with atomic position.
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      if(fincoor .gt. 1) call iowavef('write',wavef_ms,no_u,nkpnt,nspin)
 
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      if(fincoor .gt. 1) call iowavef('write',wavef_ms,no_u,kpoints_scf%N,nspin)
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    end if
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    do itded = 1 , ntded ! TDED loop
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       if (tdsavewf) then
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         if (fincoor .eq. 1 .and. itded .eq. ntded) then
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           call iowavef('write',wavef_ms,no_u,nkpnt,nspin)
 
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           call iowavef('write',wavef_ms,no_u,kpoints_scf%N,nspin)
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         endif
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       end if
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       call compute_energies (itded)
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       call write_tddft(totime, istep, itded, ntded, rstart_time, &
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            etot, eo, no_u,nspin,nkpnt)
 
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            etot, eo, no_u,nspin,kpoints_scf%N)
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    end do ! TDED loop
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    call compute_tdEdm (Escf)