XSpectra/src/stdout_routines.f90

14   USE io_global,       ONLY : stdout
33      WRITE(stdout, '(5x,a,a,/)') 'calculation: ', 'xanes_dipole'
35      WRITE(stdout, '(5x,a,a,/)') 'calculation: ', 'xanes_qyadrupole'
41         WRITE(stdout,'(5x,a,3(f10.6,1x),/)') &
44         WRITE(stdout,'(5x,a,3(f10.6,1x),/)') &
50            WRITE(stdout,'(5x,a,3(f10.6,1x),/)') &
53            WRITE(stdout,'(5x,a,3(f10.6,1x),/)') &
64      WRITE(stdout,'(5x,a)') 'xonly_plot: FALSE'
65      WRITE(stdout,'(8x,a,/)') &
67      WRITE(stdout,'(5x,a,a20)') 'filecore (core-wavefunction file): ', &
70      WRITE(stdout,'(5x,a)') 'xonly_plot: TRUE'
71      WRITE(stdout,'(8x,a)') &
74   WRITE(stdout,*)
76   WRITE(stdout,'(5x,a)') 'main plot parameters:'
78      WRITE(stdout,'(8x,a)') 'cut_occ_states: TRUE'
80      WRITE(stdout,'(8x,a)') 'cut_occ_states: FALSE'
82   WRITE(stdout,'(8x,a,a8)')   'gamma_mode:  ', gamma_mode
84      WRITE(stdout,'(8x,a,f5.2)') '-> using xgamma [eV]: ', xgamma
86      WRITE(stdout,'(8x,a,a50)')  '-> using gamma_file: ', gamma_file
88      WRITE(stdout,'(8x,a,f5.2,a1,f5.2,a)') &
91      WRITE(stdout,'(8x,a,f5.2,a1,f5.2,a)') &
93      WRITE(stdout,'(8x,a)') '-> finally, constant up to xemax'
95   WRITE(stdout,'(8x,a,f6.2)') 'xemin [eV]: ', xemin
96   WRITE(stdout,'(8x,a,f6.2)') 'xemax [eV]: ', xemax
97   WRITE(stdout,'(8x,a,i4)')   'xnepoint: ', xnepoint
100      WRITE(stdout,'(8x,a,/)') &
103         WRITE(stdout,'(5x,a)') 'Fermi level read in x_save_file'
105         WRITE(stdout,'(5x,3a)') &
109      WRITE(stdout,'(5x,a)') &
111      WRITE(stdout,'(5x,a)') &
114      WRITE(stdout,'(8x,a,f10.6,3a)') 'xe0 [eV]: ', xe0, &
117   WRITE(stdout,*)
118   WRITE(stdout,'(5x,a)') 'WARNING: variable ef_r is obsolete'
137   USE io_global,       ONLY : stdout
149   WRITE(stdout,1000) ! return+line
150   WRITE(stdout,'(5x,a)') &
152   WRITE(stdout,1001) ! line+return
155      WRITE(stdout,'(5x,a,a)') 'From SCF save directory',&
159         WRITE(stdout,'(8x,a,f9.4,a)') 'ehomo [eV]: ', ehomo,&
163            WRITE(stdout,'(8x,a,f9.4,a)') 'elumo [eV]: ', elumo,&
166            WRITE(stdout,'(8x,a)') 'No LUMO values in SCF calculation'
171         WRITE(stdout,'(8x,a,f9.4)') 'ef_up [eV]: ', ef_up*rytoeV
172         WRITE(stdout,'(8x,a,f9.4)') 'ef_dw [eV]: ', ef_dw*rytoeV
174         WRITE(stdout,'(8x,a,f9.4)') '-> ef set to the max of ef_up and ef_dw '
176      WRITE(stdout,'(8x,a,f9.4)') 'ef    [eV]: ', ef
178      WRITE(stdout,'(/,5x,a)') &
181      WRITE(stdout,'(5x,a)') 'From SCF save directory:'
185         WRITE(stdout,'(8x,a,f9.4,a)') 'ehomo [eV]: ', ehomo,&
189            WRITE(stdout,'(8x,a,f9.4,a)') 'elumo [eV]: ', elumo,&
192            WRITE(stdout,'(8x,a)') 'No LUMO value in SCF calculation'
195      WRITE(stdout,'(8x,a,f9.4)') 'ef    [eV]: ', ef
197      WRITE(stdout,'(/,5x,a)') &
203   WRITE(stdout,1000) ! return+line
204   WRITE(stdout,'(5x,a)') &
206   WRITE(stdout,1001) ! line+return
209      WRITE(stdout,'(5x,a)') &
212      WRITE(stdout,'(5x,a,/,7x,3a)') &
226   USE io_global,       ONLY : stdout
232   WRITE(stdout, 1000) ! line
233   WRITE(stdout,'(5x,a)')&
236      IF (xang_mom==1) WRITE(stdout,'(5x,a)')&
238      IF (xang_mom==2) WRITE(stdout,'(5x,a)')&
240      WRITE(stdout,1001)  ! line
242      WRITE(stdout,'(5x,a)')&
248   WRITE(stdout,'(7(5x,a,/))') &
257   WRITE(stdout,'(5x,"... Begin STEP 1 ...",/)')
274   USE io_global,       ONLY : stdout
285      WRITE(stdout,'(8x,a)') 'the occupied states are elimintate from the spectrum'
287      WRITE(stdout,'(8x,a)') 'the occupied states are NOT eliminated from the spectrum'
289   WRITE(stdout,'(8x,a,f6.2)') 'xemin [eV]: ', xemin
290   WRITE(stdout,'(8x,a,f6.2)') 'xemax [eV]: ', xemax
291   WRITE(stdout,'(8x,a,i4)')   'xnepoint: ', xnepoint
293      WRITE(stdout,'(8x,a,f8.3)')'constant broadening parameter [eV]: ', xgamma
295      WRITE(stdout,'(8x,a)') 'energy-dependent broadening parameter:'
297         WRITE(stdout,'(8x,a,a30)')' -> using gamma_file: ', gamma_file
299         WRITE(stdout,'(8x,a,f5.2,a1,f5.2,a)')                     &
302         WRITE(stdout,'(8x,a,f5.2,a1,f5.2,a)')                     &
305         WRITE(stdout,'(8x,a)') ' -> finally, constant up to xemax'
308   WRITE(stdout,'(8x,"Core level energy [eV]:",1x,g11.4)') -e_core
309   WRITE(stdout,'(8x,a,/)') &