*** empty log message ***

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@280 c92efa57-630b-4861-b058-cf58834340f0

PP/stm.f90

@@ -66,11 +66,13 @@ subroutine stm (wf, sample_bias, z, dz, stm_wfc_matching, stmdos)
   !     exponential behaviour, otherwise uses the true wfc's on fft grid
   !
   stmdos(:) = 0.d0
-  if (.not.stm_wfc_matching) rho(:,:) = 0.d0
-  if (stm_wfc_matching) then
-     write ( * ,  * ) '!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
-     write ( * ,  * ) '! stm_wfc_matching untested since a long time !'
-     write ( * ,  * ) '!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
+  if (.not.stm_wfc_matching) then
+     rho(:,:) = 0.d0
+     write (6, '(5x,"Use the true wfcs")')
+     write (6, '(5x,"Sample bias          =",f8.4, &
+          &       " eV")') sample_bias * rytoev
+  else 
+     call errore('stm','option stm_wfc_matching does not work',1)
      z = z * alat
      dz = dz * alat
      write (6, '(5x,"Matching plane at z  =",f6.2, &
@@ -79,11 +81,6 @@ subroutine stm (wf, sample_bias, z, dz, stm_wfc_matching, stmdos)
           &       " atomic units")') dz
      write (6, '(5x,"Sample bias          =",f8.4, &
           &       " eV")') sample_bias * rytoev
-  else
-     write (6, '(5x,"Use the true wfcs")')
-     write (6, '(5x,"Sample bias          =",f8.4, &
-          &       " eV")') sample_bias * rytoev
-
   endif
   !
   if (.not.lgauss) then

TODO

@@ -1,4 +1,4 @@
-TODO LIST -  16 July 2003
+TODO LIST -  29 July 2003
 
 INSTALLATION
 
@@ -83,22 +83,22 @@ POSTPROCESSING
 - postprocessing/pwtools in the parallel case
   and with new_punch must be verified
 
-- stm in non-scf calculations to be verified
+- stm_wfc_matching not working
 
 - add more scripts that process output files
 
 - dos, projected dos, etc: input data should be more uniform
 
-- non scf calculations: there must be an option to distinguish
-  the case of a few selected k-points (bands) from the case of
-  a grid of k-points covering the entire BZ (DOS, STM): nosym?
-
 PH
 
 - Tone: ntyp in input needed for phonon GUI ?
 
 - better algorithm for electron-phonon (Malgorzata)
 
+D3 
+
+- not working, no example !!!
+
 DOCUMENTATION
 
 - examples for many features are missing