Problems with old Vanderbilt formats fixed

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4346 c92efa57-630b-4861-b058-cf58834340f0

Modules/read_uspp.f90

@@ -13,7 +13,7 @@ MODULE read_uspp_module
   !  Vanderbilt's code and Andrea's RRKJ3 format
   !     
   USE kinds, ONLY: DP
-  USE parameters, ONLY: nchix, lmaxx, nsx, lqmax
+  USE parameters, ONLY: nchix, lmaxx, lqmax
   USE io_global, ONLY: stdout
   USE funct, ONLY: set_dft_from_name, dft_is_hybrid, dft_is_meta, &
        set_dft_from_indices
@@ -134,7 +134,7 @@ CONTAINS
     !
     !     We first check the input variables
     !
-    if (is <= 0 .or. is >= nsx) &
+    if (is <= 0) &
          call errore('readvan','routine called with wrong 1st argument', 1)
     if (iunps <= 0 .or. iunps >= 100000) &
          call errore('readvan','routine called with wrong 2nd argument', 1)
@@ -222,6 +222,9 @@ CONTAINS
             call errore(' readvan', 'Wrong nqf read', upf%nqf)
        if ( ifqopt < 0 ) &
             call errore( 'readvan', 'wrong ifqopt read', is )
+    else
+       ! old format: no distinction between nang and nchi
+       nang = upf%nwfc
     end if
     !
     !     Read and test the values of rinner (version > 5.1)
@@ -250,13 +253,10 @@ CONTAINS
     !
     if (iver(1) == 1) then
        oldvan(is) = .TRUE.
-       ! old format: no distinction between nang and nchi
-       nang = upf%nwfc
        ! old format: no optimization of q_ij => 3-term taylor series
        upf%nqf=3
        upf%nqlc=5
     else if (iver(1) == 2) then
-       nang = upf%nwfc
        upf%nqf=3
        upf%nqlc = 2*nang - 1
     else
@@ -630,7 +630,7 @@ CONTAINS
     !
     !     We first check the input variables
     !
-    if (is <= 0 .or. is >= nsx) &
+    if (is <= 0) &
          call errore('readrrkj','routine called with wrong 1st argument', 1)
     if (iunps <= 0 .or. iunps >= 100000) &
          call errore('readrrkj','routine called with wrong 2nd argument', 1)

TODO

@@ -1,31 +1,24 @@
-TODO LIST - July 2007
+TODO LIST - October 2007
+
+TO BE DONE BEFORE THE 4.0 VERSION
+
+- decide license change
+- update copyright notice in the header of all files
+- decide how to cite q-e
+- complete web site quantum-espresso.org, decide what
+  should be there and what should be in pwscf.org
+- add benchmarks suite and results
+- complete automatic tests
+- remove smcp (unless somebody volunteers to fix it)
+- remove all fixed-dimension arrays used for pseudopotentials,
+  remove redundant pseudopotential arrays
+- improve vc-relax algorithms, fix loss of symmetry cases
 
 BUGS TO EXAMINE
 
-- Zr pp buggy?
-- strange empty states with C blyp ?
-- O pseudopotentials?
-- Zval is wrong for pseudopotentials generated on a ionic
-  configuration, when semicore states are in the valence
-- discrepancies between spin-unpolarized and spin=0 spin-polarized
-  results with gradient corrections
-- mysterious bfgs crash(-es) with ndim=3
-- Lisenkov:
-> Did anybody else report that pw.x hangs sometimes without any explicit 
-> reason? I see it very often recently (after realizing 3.2 version) on 
-> different machines (xeon em64t, cray xd1, cray xt3, altix,..). It usually
-> happens when the number of scf steps is being large (~100). I didn't see
-> such problem with earlier versions, but I need to use the latest one due 
-> to using LDA+U method
-- Sara Furlan:
-> sto usando cpvib.x dell'espresso versione 3.2.
-> Mi sono accorta che se in input si danno le ATOMIC_POSITIONS
-> con un ordine diverso dagli ATOMIC_SPECIES si ottengono delle
-> frequenze improbabili.
-
-- Problems found by Eduardo: 
-  - pw => cp with atoms out of the cell
-  - extrapolation of wfcs
+- extrapolation of wfcs doesn't work for USPP
+- fixing atomic positions for vc-relax case works only if the atoms
+  to be kept fixed are the first in the list
 
 CVS/INSTALLATION/PORTING
 
@@ -36,9 +29,6 @@ CVS/INSTALLATION/PORTING
 
 COMMON
 
-- reduce usage of nonscalable static and dynamical memory:
-  qfunc, qrad, uspp, etc
-
 - use qexml for xml file processing so that a single, easily
   exportable routine, is used everywhere. Requires some though
   on how to deal with parallelism without filling qexml with
@@ -71,7 +61,8 @@ COMMON
 
 - replace calls to level-1 blas copy, scal, axpy, with f90 syntax
 
-- CP "small boxes" vs PW "real-space" approach
+- CP "small boxes" vs PW "real-space" approach. Why is the real-space
+  approach not working well with rrkjus PP?
 
 - It would be nice to merge "cell_base_init" from CPV to PW,
   and also "cellmd" module of PW into "cell_base" of CPV
@@ -164,8 +155,6 @@ DOCUMENTATION
 
 - single source (xml?) for text file, GUI help file, user guide
 
-- add some benchmarks
-
 CP/FPMD:
 
 - Proposals from Princeton: