Minor updates to documentation

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7723 c92efa57-630b-4861-b058-cf58834340f0

Doc/release-notes

@@ -5,14 +5,16 @@ New in 4.3.1 version:
 
 Fixed in 4.3.1 version:
 
+   * atomic: behavior of which_augfun='PSQ' made consistent with documentation
    * CP+PLUMED wasn't working
-   * Misc compilation problems: line exceeding 132 characters, 
-     syntax not accepted by recent versions of gfortran, etc.
+   * Misc compilation and configure problems: line exceeding 132 characters, 
+     syntax not accepted by some compilers, pathscale+mpif90 not recignized, 
+     etc.
    * PW: nasty out-of-bound bug leading to mysterious crashes or 
      incorrect results in some variable-cell calculations. Also in
      variable-cell: last scf step could crash due to insufficient
      FFT grid if the final cell was larger than the initial one
-   * NEB + nonlocal exchange (DF-vdW) wasn't working
+   * NEB + nonlocal exchange (DF-vdW) or hybrid functionals wasn't working
    * HSE numerical problems in function expint
    * XSPECTRA wasn't working any longer due to missing updates to
      read_file_xspectra.f90

Doc/user_guide.tex

@@ -1224,9 +1224,15 @@ causes a mysterious error in compilation of iotk and should be replaced by
 The MVAPICH parallel environment with Pathscale compilers also works.
 (info by Paolo Giannozzi, July 2008)
 
+Version 3.1 of the Pathscale EKO compiler also works 
+(info by Cezary Sliwa, April 2011).
+
 \paragraph{Linux PCs with gfortran}
 
-gfortran v.4.1.2 and later are supported. Earlier gfortran versions used to produce nonfunctional phonon executables (segmentation faults and the like), but more recent versions should be fine.
+gfortran is supported. Some gfortran versions produce nonfunctional
+phonon executables (segmentation faults and the like); other versions
+miscompile iotk (the executables work but crash with a mysterious iotk
+error when reading from data files). Recent versions should be fine.
 
 If you experience problems in reading files produced by previous versions
 of \qe: ``gfortran used 64-bit record markers to allow writing of records 
@@ -1273,6 +1279,9 @@ It is recognized by \configure\ but little tested. It sort of works
 but it fails to pass several tests.
 (info by Paolo Giannozzi, March 2010).
 
+The Open64 AMD compiler produces a 4.3 \pwx\ binary fails with
+a "wrong charge error"  (info by Cezary Sliwa, April 2011).
+
 \paragraph{Linux PCs with Intel compiler (ifort)}
 
 The Intel compiler, ifort, is available for  free for personal 

TODO

@@ -1,9 +1,8 @@
-TODO LIST - March 2011
+TODO LIST - May 2011
 
 0) Suspected bugs/problems:
   0.1  verbosity/iverbosity/iprsta mess
   0.2  nstep ignored in vc-relax and other cases
-  0.3  Z*(u,E) vs Z*(E,u) spin-polarized
   0.4  f_inp, fixed occupancies, etc.
   0.5  Small energy differences between PW and CP - maybe PP-related, 
        but might also be a problem of Ewald calculation in CP ("raggio"?)
@@ -101,16 +100,6 @@ TODO LIST - March 2011
 4.1  New developments to be added (sooner or later):
   4.1.1 Moka structure builder + new xml input/output (RS)
   4.1.2 XMCD in XSpectra
-  4.1.3 The new vdW with nonlocal xc functional requires a better way 
-        to label XC functionals. The current one dates back to the times
-        when people were experimenting and mix-and-matching different 
-        functionals for X, Cor, gradient corrections to X and Cor. This 
-        is clumsy, but not easy to extend to newer functionals, and 
-        nobody really uses it, since there are well-defined labels:
-        PW91, PBE, B3LYP etc, that do the job. We should convert this
-        mess, with the associated 4-index code, into a simpler 
-        system, without losing compatibility with existing PPs which
-        are still labeled with the old convention.
   4.1.4 new GWW (GWL)
   4.1.5 EPW (electron-phonon with Wannier stuff): released, 
         has to be aligned with CVS version
@@ -118,7 +107,6 @@ TODO LIST - March 2011
         remove check on nonsymmorphic symmetries in pw.x, leave it
         only in the phonon code
   4.1.7 QM-MM with MS2 plugin
-  4.1.8 Solvent Models
   4.1.9 Wannier-based exact-exchange in CP (available)
   4.1.0 Wannier-based exact-exchange in PW (to be done)
 
@@ -211,7 +199,7 @@ TODO LIST - March 2011
         Could be done in the same way as for NEB?
   4.3.4 PH: use charge mixing instead of potential mixing
   4.3.5 D3: verify status of parallelization, clean it up if needed
-  4.3.6 Forces with LDA+U are awfully slow, especially for CP
+  4.3.6 Forces with LDA+U are slow, especially for CP
 
 4.4 Cleanup
   4.4.1 Increase modularization by 
@@ -236,7 +224,7 @@ TODO LIST - March 2011
         allocation: see recent GIPAW workaround for an example of
         allocation confusion (qnorm, cell_factor in allocate_nlpot)
   4.4.4 More PW/CP merge:
-        - lda+U modules - in CP LDA+U is incredibly inefficient
+        - lda+U modules
         - "cell_base_init" from CP to PW
         - "cellmd" module of PW and "cell_base" of CP
         - PW "real-space" approach / CP "small boxes"