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  • Committer: Vladimir Dikan
  • Date: 2019-07-29 20:26:31 UTC
  • Revision ID: vdikan@icmab.es-20190729202631-dkgin98u71r4y8bb
overlap gradient computed on BASE step

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Src/state_init.F
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      use m_handle_sparse, only: correct_supercell_SpD
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      use m_restruct_SpData2D, only: restruct_dSpData2D
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      use m_virtual_step_md, only: substep, VIRTUAL_STEP
 
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      use m_virtual_step_md, only: substep, BASE_STEP
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      implicit none
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      if ( fdf_get('Save.Overlap.Gradient', .false.) .or.
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!     We need gradient of overlap for the Virtual step
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!     during Kohn-Sham J flux component calculation:
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     $     ((virtual_md_Jks) .and. (substep .eq. VIRTUAL_STEP)) ) then
 
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     $     ((virtual_md_Jks) .and. (substep .eq. BASE_STEP)) ) then
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        call newdSpData2D(sparse_pattern,3,block_dist,gradS_2D)
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        if (ionode) call print_type(gradS_2D)
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        call overlap_gradient(na_U, lasto, isa, maxnh, xijo, gradS_2D)