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Viewing changes to Src/final_H_f_stress.F

  • 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/final_H_f_stress.F
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      use files,        only : label_length
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      use m_ts_global_vars, only : TSrun
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      use m_ts_options, only : TS_HS_save
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      use m_ts_kpoints, only : ts_Gamma, ts_kscell, ts_kdispl
 
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      use ts_kpoint_scf_m, only: ts_kpoints_scf, ts_gamma_scf
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      use m_ts_io,      only : ts_write_TSHS,fname_TSHS, FC_index
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#ifdef FINAL_CHECK_HS
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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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         fname = fname_TSHS(slabel, istep = istep )
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         call ts_write_tshs(fname, .false., Gamma, ts_Gamma,
 
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         call ts_write_tshs(fname, .false., Gamma, ts_Gamma_scf,
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     &        ucell, nsc, isc_off, na_u, no_s, spin%H, 
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     &        ts_kscell, ts_kdispl, 
 
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     &        ts_kpoints_scf%k_cell, ts_kpoints_scf%k_displ,
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     &        xa, lasto, 
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     &        H_2D, S_1D, indxuo,
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     &        Ef, Qtot, Temp, istep, 0)
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            !  6 = +z
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            call FC_index(istep,ia1,io_istep,io_ia1)
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            fname = fname_TSHS(slabel,istep = io_istep, ia1 = io_ia1)
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            call ts_write_tshs(fname, .false., Gamma, ts_Gamma,
 
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            call ts_write_tshs(fname, .false., Gamma, ts_Gamma_scf,
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     &           ucell, nsc, isc_off, na_u, no_s, spin%H, 
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     &           ts_kscell, ts_kdispl, 
 
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     &           ts_kpoints_scf%k_cell, ts_kpoints_scf%k_displ,
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     &           xa, lasto, 
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     &           H_2D, S_1D, indxuo,
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     &           Ef, Qtot, Temp, io_istep, io_ia1)
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         else
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            fname = fname_TSHS(slabel)
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            call ts_write_tshs(fname, .false., Gamma, ts_Gamma,
 
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            call ts_write_tshs(fname, .false., Gamma, ts_Gamma_scf,
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     &           ucell, nsc, isc_off, na_u, no_s, spin%H,
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     &           ts_kscell, ts_kdispl, 
 
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     &           ts_kpoints_scf%k_cell, ts_kpoints_scf%k_displ,
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     &           xa, lasto,
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     &           H_2D, S_1D, indxuo,
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     &           Ef, Qtot, Temp, 0, 0)