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Viewing changes to Src/final_H_f_stress.F

  • Committer: Jose M Soler
  • Date: 2018-10-29 18:09:36 UTC
  • mfrom: (718.1.26 trunk)
  • Revision ID: jose.soler@uam.es-20181029180936-7p8z2sbde0mkvxoz
Merged with trunk-744

modified:
  Docs/Contributors.txt
  Docs/siesta.bib
  Docs/siesta.tex
  Docs/tbtrans.tex
  Docs/tex/fdf.tex
  Docs/tex/setup.tex
  RELEASE_NOTES
  Src/final_H_f_stress.F
  Src/grdsam.F
  Src/m_ts_options.F90
  Src/m_ts_tri_init.F90
  Src/m_ts_weight.F90
  Src/save_density_matrix.F90
  Src/state_init.F
  Util/TS/TBtrans/Makefile
  Util/TS/TBtrans/m_tbt_tri_init.F90

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Src/final_H_f_stress.F
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#ifdef NCDF_4
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      use siesta_options, only: write_cdf
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#endif
 
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      use siesta_options, only: fixspin
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      use siesta_options, only: g2cut, savehs, temp, nmove
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      use siesta_options, only: recompute_H_after_scf
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      use sparse_matrices, only: numh, listh, listhptr
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      use sparse_matrices, only: H, S, Dscf, Escf, maxnh, xijo
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      use sparse_matrices, only: H_ldau_2D, H_so_off_2D
 
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      use class_dSpData1D, only: val
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      use class_dSpData2D, only: val
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      use class_zSpData2D, only: val
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      integer               :: istr    ! Calculate stress? 0=>no, 1=>yes
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      real(dp)              :: g2max
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      ! To avoid overwriting the current Hamiltonian and S
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      real(dp), pointer     :: H_tmp(:,:) => null()
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      real(dp), pointer     :: H_ldau(:,:)
 
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      real(dp), pointer :: H_tmp(:,:) => null()
 
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      real(dp), pointer :: H_ldau(:,:), S_tmp(:)
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      complex(dp), pointer  :: H_so_off(:,:)
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#ifdef FINAL_CHECK_HS
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      end if
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#endif
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#endif
 
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      if ( fixspin .and. (write_tshs_history .or. TS_HS_save) ) then
 
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        ! For fixed spin calculations we shift the Hamiltonian according
 
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        ! to the first spin such that we have a "common" E_F, after writing
 
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        ! we shift back again.
 
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        H_tmp => val(H_2D)
 
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        S_tmp => val(S_1D)
 
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        call daxpy(size(S_tmp),Efs(1)-Efs(2),S_tmp(1),1,H_tmp(1,2),1)
 
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        Ef = Efs(1)
 
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      end if
 
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      if ( write_tshs_history ) then
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         ! This is "pure" MD and we only write consecutive numbers
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         ! Together with this you cannot also save FC
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         end if
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      endif
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      if ( fixspin .and. (write_tshs_history .or. TS_HS_save) ) then
 
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        ! Shift back
 
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        call daxpy(size(S_tmp),Efs(2)-Efs(1),S_tmp(1),1,H_tmp(1,2),1)
 
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      end if
 
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!----------------------------------------------------------------------- END
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      END subroutine final_H_f_stress
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      END module m_final_H_f_stress