← Back to branch summary

~albertog/siesta/trunk-nlso

« back to all changes in this revision

Viewing changes to Src/siesta_analysis.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

Show diffs side-by-side

added added

removed removed

Lines of Context:
Src/siesta_analysis.F
40
40
      use files,        only : slabel
41
41
      use files,        only : filesOut_t   ! derived type for output file names
42
42
      use zmatrix,      only: lUseZmatrix, write_zmatrix
43
 
      use Kpoint_grid
 
43
      use kpoint_scf_m, only: kpoints_scf
44
44
      use parallel, only: IOnode
45
45
      use parallel, only: SIESTA_worker
46
46
      use files,       only : label_length
286
286
        ! The user is responsible for using appropriate values.
287
287
        wfs_band_min = fdf_get("WFS.BandMin",1)
288
288
        wfs_band_max = fdf_get("WFS.BandMax",no_u)
289
 
        call setup_wfs_list(nkpnt,no_u,wfs_band_min,wfs_band_max,
 
289
        call setup_wfs_list(kpoints_scf%N,no_u,
 
290
     &                      wfs_band_min,wfs_band_max,
290
291
     $                      use_scf_weights=.true.,
291
292
     $                      use_energy_window=.true.)
292
293
         wfs_filename = trim(slabel)//".fullBZ.WFSX"
293
294
         if (IONode) print "(a)", "Writing WFSX for COOP/COHP in " 
294
295
     $                           // trim(wfs_filename)
295
296
         call wwave( no_s, h_spin_dim, spinor_dim, no_u, no_l, maxnh, 
296
 
     .        nkpnt,
 
297
     .        kpoints_scf%N,
297
298
     .        numh, listhptr, listh, H, S, Ef, xijo, indxuo,
298
 
     .        nkpnt, kpoint, no_u, gamma, occtol)
 
299
     .        kpoints_scf%N, kpoints_scf%k, no_u, gamma, occtol)
299
300
      endif
300
301
 
301
302
!     Compute bands
353
354
          if ( h_spin_dim <= 2 ) then
354
355
            write(6,'(/,a,/,a4,a3,a7)')
355
356
     &       'siesta: Eigenvalues (eV):', 'ik', 'is', 'eps'
356
 
            do ik = 1,nkpnt
 
357
            do ik = 1,kpoints_scf%N
357
358
              do ispin = 1,spinor_dim
358
359
                write(6,'(i4,i3,10f7.2)')
359
360
     &            ik,ispin,(eo(io,ispin,ik)/eV,io=1,min(10,neigwanted))
363
364
            enddo
364
365
          else
365
366
            write(6,'(/,a)') 'siesta: Eigenvalues (eV):'
366
 
            do ik = 1,nkpnt
 
367
            do ik = 1,kpoints_scf%N
367
368
              write(6,'(a,i6)') 'ik =', ik
368
369
              write(6,'(10f7.2)')
369
370
     &          ((eo(io,ispin,ik)/eV,io=1,neigwanted),ispin=1,2)
376
377
      if (((isolve.eq.SOLVE_DIAGON).or.
377
378
     &     ((isolve.eq.SOLVE_MINIM).and.minim_calc_eigenvalues))
378
379
     &     .and.IOnode)
379
 
     &     call ioeig(eo,ef,neigwanted,nspin,nkpnt,no_u,spinor_dim,
380
 
     &     nkpnt,kpoint, kweight)
 
380
     &    call ioeig(eo,ef,neigwanted,nspin,kpoints_scf%N,
 
381
     &     no_u,spinor_dim,
 
382
     &     kpoints_scf%N, kpoints_scf%k, kpoints_scf%w)
381
383
 
382
384
 
383
385
!**   This uses H,S, and xa, as it diagonalizes them again