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Viewing changes to Src/setup_H0.F

  • Committer: Rafi Ullah
  • Date: 2017-08-30 14:09:10 UTC
  • mfrom: (611.1.19 trunk)
  • Revision ID: rraffiu@gmail.com-20170830140910-bhu0osuh4d59wn8e
Merged with trunk-630

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Src/setup_H0.F
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      use m_dhscf,      only: dhscf_init
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      use m_energies,   only: Eions, Ena, DEna, Emm, Emeta, Eso
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      use m_ntm
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      use m_spin,       only: nspin, SpOrb
 
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      use m_spin,       only: spin
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      use spinorbit,    only: spinorb
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      use alloc, only: re_alloc, de_alloc
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      use class_dSpData1D, only: val
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! computing forces and stresses, calling it in the first iteration
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! should be enough
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!
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      if ( SpOrb ) then
 
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      if ( spin%SO ) then
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         H_so => val(H_so_2D)
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!$OMP parallel workshare default(shared)
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         H_so = 0._dp
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!$OMP end parallel workshare
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         call spinorb(no_u,no_l,iaorb,iphorb,isa,indxuo,
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     &        maxnh,numh,listhptr,listh,Dscf,H_so,Eso)
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#ifdef MPI
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!     Global reduction of energy terms
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         call globalize_sum(Eso,dummy_E)
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         Eso = dummy_E
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#endif
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      else
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         Eso = 0._dp
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      end if
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C     This will take care of possible changes to the mesh and atomic-related
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C     mesh structures for geometry changes
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      g2max = g2cut
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      call dhscf_init( nspin, no_s, iaorb, iphorb,
 
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      call dhscf_init( spin%Grid, no_s, iaorb, iphorb,
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     &                 no_l, no_u, na_u, na_s,
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     &                 isa, xa, indxua, ucell,
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     &                 mscell, G2max, ntm,