Merge branch 'master_641' into 'master'

Master 641

See merge request QEF/q-e!396

CPV/src/cp_restart_new.f90

@@ -148,8 +148,7 @@ SUBROUTINE cp_writefile( ndw, ascii, nfi, simtime, acc, nk, xk,          &
       CHARACTER(LEN=20)     :: dft_name
       CHARACTER(LEN=256)    :: dirname
       CHARACTER(LEN=320)    :: filename, sourcefile
-      CHARACTER(LEN=4)      :: cspin
-      INTEGER               :: kunit, ik_eff
+      INTEGER               :: ik_eff
       INTEGER               :: k1, k2, k3
       INTEGER               :: nk1, nk2, nk3
       INTEGER               :: j, i, iss, ig, nspin_wfc, iss_wfc
@@ -646,11 +645,8 @@ SUBROUTINE cp_readfile( ndr, ascii, nfi, simtime, acc, nk, xk,   &
       COMPLEX(DP),           INTENT(INOUT) :: cm2(:,:)     ! 
       REAL(DP),              INTENT(INOUT) :: wfc(:,:)     ! BS 
       !
-      CHARACTER(LEN=256)   :: dirname, kdirname, filename
-      CHARACTER(LEN=5)     :: kindex
-      CHARACTER(LEN=4)     :: cspin
+      CHARACTER(LEN=256)   :: dirname, filename
       INTEGER              :: strlen
-      INTEGER              :: kunit
       INTEGER              :: k1, k2, k3
       INTEGER              :: nk1, nk2, nk3
       INTEGER              :: i, j, iss, ig, nspin_wfc, ierr, ik

CPV/src/make.depend

@@ -702,13 +702,17 @@ makov_payne.o : ../../UtilXlib/mp.o
 makov_payne.o : ../../UtilXlib/parallel_include.o
 makov_payne.o : ions_positions.o
 makov_payne.o : mainvar.o
+manycp.o : ../../LAXlib/mp_diag.o
 manycp.o : ../../Modules/check_stop.o
 manycp.o : ../../Modules/command_line_options.o
 manycp.o : ../../Modules/environment.o
 manycp.o : ../../Modules/input_parameters.o
 manycp.o : ../../Modules/io_global.o
+manycp.o : ../../Modules/mp_bands.o
 manycp.o : ../../Modules/mp_global.o
 manycp.o : ../../Modules/mp_images.o
+manycp.o : ../../Modules/mp_pools.o
+manycp.o : ../../Modules/mp_world.o
 manycp.o : ../../Modules/read_input.o
 manycp.o : input.o
 metaxc.o : ../../Modules/funct.o

Doc/brillouin_zones.tex

@@ -50,6 +50,7 @@ \section{Brillouin zone}
 the option \texttt{tpiba\_b} or \texttt{crystal\_b} in a \texttt{'bands'} 
 calculation or with the option \texttt{q\_in\_band\_form} in the input of the 
 \texttt{matdyn.x} code.
+BEWARE: you need to explicitly specify \texttt{ibrav} to use this feature.
 Lines in reciprocal space are defined by giving the coordinates of the 
 starting and ending points and the number of points of each line.
 The coordinates of the starting and ending points can be 

Doc/developer_man.tex

@@ -1,5 +1,5 @@
 \documentclass[12pt,a4paper]{article}
-\def\version{6.4}
+\def\version{6.4.1}
 \def\QE{{\sc Quantum ESPRESSO}}
 \def\qe{QE}
 \textwidth = 17cm
@@ -1194,8 +1194,9 @@ \subsection{Programming style (or lack of it)}
   complain if the latter \& is missing, others do.
 % Another example: empty strings are nonstandard,
 % use \texttt{empty='~'}, not \texttt{empty=''}.
-\item do not (yet) use F2008 syntax. Stick to F2003 at most (for now).
-  \qe\ must work even if you do not have the latest and the greatest compiler.
+\item try to stick to F2003 standard: \qe\ must work even if you do not have 
+      the latest and the greatest compiler. Use F2008 syntax only if really
+      useful, and after verifying that it doesn't break too many compilers.
 \item use "dp" (defined in module ''kinds'') to define the type of real and
   complex variables
 \item all constants should be defined to be of kind "dp".  Preferred syntax:
@@ -1210,7 +1211,7 @@ \subsection{Programming style (or lack of it)}
 \item Do not use automatic arrays (e.g. \texttt{REAL(dp) :: A(N)} with
 \texttt{N} defined at run time) unless you are sure that the array is
 small in all cases: large arrays may easily exceed the stack size,
-or the memory size,
+or the memory size.
 \item Do not use pointers unless you have a good reason to:
 pointers may hinder optimization. Allocatable arrays should be used instead.
 \item If you use pointers, nullify them before performing tests on their
@@ -1224,9 +1225,12 @@ \subsection{Programming style (or lack of it)}
 but it may turn out to be inefficient: a copy will be silently done
 if the section is not contiguous in memory (or if the compiler
 decides it is the right thing to do), increasing the memory footprint.
-\item Do not pass unallocated arrays as arguments, even in those cases where
-they are not actually used inside the subroutine: some compilers don't
-like it.
+\item Do not pass unallocated arrays or pointers as non-optional arguments, 
+even in those cases where they are not actually used inside the subroutine: 
+some compilers don't like it. Also note that if passed as optional argument 
+--provided the argument has not the pointer or allocatable attribute-- 
+unallocated arrays or pointers are interpreted as non present (this is a
+F2008 feature, already used since v.6.4).
 \item Do not use any construct that is susceptible to be flagged as
 out-of-bounds error, even if no actual out-of-bound error takes place.
 \item Always use IMPLICIT NONE and declare all local variables.

Doc/release-notes

@@ -1,3 +1,21 @@
+New in 6.4.1 branch :
+  * A warning is issued if the lattice parameter seems to be a conversion
+    factor instead of a true lattice parameter. Conversion should be achieved
+    with the appropriate options, not with dirty tricks. In the future this
+    will no longer be allowed
+  * A warning is issued if ibrav=0 is used for systems having symmetry. If not
+    properly done this may lead to strange problems with symmetry detection
+    and symmetrization. Lattice information should be used if available.
+
+Problems fixed in 6.4.1 branch :
+  * Two bugs fixed in HP: 1) the code was not working correctly when fractional
+    translations were present, 2) there was a bug in the case when either there
+    is only one k point, or when k pools are used and some of the pools have
+    only one k point.
+  * Restart of ph.x with 2D boundary conditions has been fixed (see gitlab
+    issue #102)
+  * XML file correctly written if tetrahedra are used (see gitlab issue #103)
+
 New in version 6.4:
   * Experimental version of SCDM localization with k-points, activated like for
     k=0 by specifying in &system namelist a value > 0 for "localization_thr".
@@ -17,6 +35,8 @@ New in version 6.4:
   * XDM now works also for USPP and norm-conserving PP
 
 Problems fixed in version 6.4 (+ = in qe-6.3-backports as well) :
+  + Codes reading scf data recomputed celldm parameters also if ibrav=0
+    This produced confusing output and had the potential to break some codes
   + index not correctly initialized in LSDA phonon with core corrections 
   + GTH pseudopotentials in analytical form wrongly computed in some cases
   + projwfc.x not working with new xml format in noncolinear/spinorbit case 
@@ -55,6 +75,8 @@ Incompatible changes in version 6.4 version:
 
 Known problems in version 6.4:
   * Frequent "dexx is negative" errors with hybrid functionals
+  * restart of ph.x when using 2D boundary conditions fails see issue#102 on gitLab 
+  * the band_structure element is printed incompletely if tetrahedra are used for sums in the IBZ, see issue #103.  
 
 New in 6.3 version:
   * New implementation, using  a more robust algorithm for the Wigner-Seitz 

Doc/user_guide.tex

@@ -1,5 +1,5 @@
 \documentclass[12pt,a4paper]{article}
-\def\version{6.4}
+\def\version{6.4.1}
 \def\qe{{\sc Quantum ESPRESSO}}
 
 \usepackage{html}
@@ -407,7 +407,9 @@ \subsection{Prerequisites}
 when running scripts (including installation scripts).
 
 Second, you need C and Fortran compilers, compliant with C89 and
-F2003 standards. For parallel
+F2003 standards\footnote{since v.6.4 a standard 2008 feature is
+used: if unallocated pointers are passed as optional arguments,
+they are interpreted as not present}. For parallel
 execution, you will also need MPI libraries and a parallel
 (i.e. MPI-aware) compiler. For massively parallel machines, or
 for simple multicore parallelization, an OpenMP-aware compiler
@@ -945,6 +947,7 @@ \subsubsection{All architectures}
 \begin{itemize}
 \item
 Working Fortran and C compilers, compliant with F2003 and C89 standards
+(see Sec.\ref{Sec:Installation})
 respectively, are needed in order to compile \qe. Most recent Fortran
 compilers will do the job.
 
@@ -1109,6 +1112,10 @@ \subsubsection{Linux PC}
 
 \paragraph{Linux PCs with Intel compiler (ifort)}
 
+IMPORTANT NOTE: ifort versions earlier than v.15 miscompile the new
+XML code in QE v.6.4 and later. Please install this patch:\\
+\texttt{https://gitlab.com/QEF/q-e/wikis/Support/Patch-for-old-Intel-compilers}.
+
 The Intel compiler ifort \texttt{http://software.intel.com/}
 produces fast executables, at least on Intel CPUs, but not all versions
 work as expected. In case of trouble, update your version
@@ -1132,8 +1139,6 @@ \subsubsection{Linux PC}
 can be safely ignored. Warnings on ``bad preprocessing option'' when compiling
 iotk and complains about ``recommended formats'' may also be ignored.
 
-Versions v.12 and earlier of ifort are no longer supported by QE v.\version.
-
 \paragraph{Linux PCs with MKL libraries}
 On Intel CPUs it is very convenient to use Intel MKL libraries
 (freely available at