Merge branch 'confifox' into 'develop'

[skip-CI] Added option --with-fox to configure

See merge request QEF/q-e!1901

Doc/user_guide.tex

@@ -378,7 +378,7 @@ common to all packages:
 \texttt{KS\_Solvers/}& Iterative diagonalization routines\\
 \texttt{UtilXlib/}   & Miscellaneous timing, error handling, MPI utilites\\
 \texttt{XClib/}      & Exchange-correlation functionals (excepted van der Waals)\\
-\texttt{MBD/}        & Routines for many-body dispersions
+\texttt{MBD/}        & Routines for many-body dispersions\\
 \texttt{LR\_Modules/}& Fortran modules and utilities used by linear-response codes\\
 \texttt{install/}    & installation scripts and utilities\\
 \texttt{pseudo}/     & pseudopotential files used by examples\\
@@ -400,7 +400,7 @@ while others are specific to a single package:
 \texttt{CPV/}     & \CP\ package\\
 \texttt{atomic/}  & \texttt{atomic} package\\
 \texttt{GUI/}     & \texttt{PWGui} package\\
-\texttt{HP/}      & \texttt{HP} package
+\texttt{HP/}      & \texttt{HP} package\\
 \texttt{QEHeat/}  & \texttt{QEHeat} package\\
 \texttt{KCW/}     & \texttt{KCW} package
 \end{tabular}
@@ -503,10 +503,11 @@ in any \texttt{Makefile}, type \texttt{make depend}, or run
 
 It is convenient to use "parallel make" to speed up compilation:
 \texttt{make -jN} compiles in parallel on N processors. Note that
-if you interrupt \make, depending upon what it was doing
+if you interrupt \make, you may run into trouble the next time you 
-you may run into trouble the next time you type \make (for instance,
+type \make (for instance, if \make\ is interrupted while unpacking
-if \make\ is interrupted while unpacking and compiling the FoX library).
+and compiling an external library).
-If so, run \texttt{make clean} before running \make\ again.
+If so, run \texttt{make clean}, or even \texttt{make distclean}, 
+before running \make\ again.
 
 You should always be able to compile the \qe\ suite
 of programs without having to edit any of the generated files. However you
@@ -529,7 +530,7 @@ Some environment variables that are relevant to \configure\ are:
 
 \begin{tabular}{ll}
 \texttt{ARCH}& label identifying the machine type (see below)\\
-\texttt{F90, F77, CC} &names of Fortran, Fortran-77, and C compilers\\
+\texttt{F90, CC} &names of Fortran and C compilers\\
 \texttt{MPIF90} &       name of parallel Fortran 90 compiler (using MPI)\\
 \texttt{CPP} &          source file preprocessor (defaults to \$CC -E)\\
 \texttt{LD} &           linker (defaults to \$MPIF90)\\
@@ -557,8 +558,8 @@ compilation.
 
 If your machine type is unknown to \configure, you may use the
 \texttt{ARCH}
-variable to suggest an architecture among supported ones. Some large
+variable to suggest an architecture among supported ones. Some 
-parallel machines using a front-end (e.g. Cray XT) will actually
+parallel machines using a front-end may actually
 need it, or else \configure\ will correctly recognize the front-end
 but not the specialized compilation environment of those machines.
 In some cases, cross-compilation requires to specify the target machine
@@ -605,7 +606,8 @@ is between bracket:\\
 \\
 and the following optional packages:\\
 \begin{tabular}{ll}
-\texttt{--with-scalapack}&        (yes$|$no$|$intel) Use scalapack if available. \\
+\texttt{--with-fox} & Use official FoX library instead of built-in replacement (default:yes)\\
+\texttt{--with-scalapack}& (yes$|$no$|$intel) Use scalapack if available. \\
       &Set to \texttt{intel} to use Intel MPI and BLACS (default: use OpenMPI)\\
 \texttt{--with-elpa-include}&   Specify full path of ELPA include and modules
   headers (no)\\

Makefile

@@ -190,7 +190,7 @@ pw4gwwlib : phlibs
 	if test -d GWW ; then \
 	( cd GWW ; $(MAKE) pw4gwwa || exit 1 ) ; fi
 
-mods : libfox libutil libla libfft libupf libmbd librxc
+mods : $(FOX) libutil libla libfft libupf libmbd librxc
 	( cd Modules ; $(MAKE) TLDEPS= all || exit 1 )
 
 libks_solvers : libutil libla

Modules/Makefile

@@ -227,11 +227,6 @@ TLDEPS= libfox libla libfft libutil libmbd librxc libupf
 
 all : libqemod.a
 
-## The following is needed only for lapack compiled from sources
-
-dlamch.o : dlamch.f
-	$(F77) $(FFLAGS_NOOPT) -c $<
-
 libqemod.a: 	$(MODULES) $(OBJS) $(RISMLIB)
 	$(AR) $(ARFLAGS) $@ $?       
 	$(RANLIB) $@    

install/aclocal.m4

@@ -26,6 +26,7 @@ m4_include([m4/x_ac_qe_environ.m4])
 m4_include([m4/x_ac_qe_f90.m4])
 m4_include([m4/x_ac_qe_f90rule.m4])
 m4_include([m4/x_ac_qe_fft.m4])
+m4_include([m4/x_ac_qe_fox.m4])
 m4_include([m4/x_ac_qe_hdf5.m4])
 m4_include([m4/x_ac_qe_lapack.m4])
 m4_include([m4/x_ac_qe_ld.m4])

install/configure

@@ -664,6 +664,8 @@ mpi_line
 mpi_libs
 mass_line
 mass_libs
+foxlibs
+extfox
 libxc_line
 LIBS_LIBXC
 fft_line
@@ -737,6 +739,7 @@ infodir
 docdir
 oldincludedir
 includedir
+runstatedir
 localstatedir
 sharedstatedir
 sysconfdir
@@ -773,8 +776,8 @@ enable_openacc
 with_libxc
 with_libxc_prefix
 with_libxc_include
+with_fox
 with_scalapack
-with_scalapack_qrcp
 with_elpa_include
 with_elpa_lib
 with_elpa_version
@@ -835,6 +838,7 @@ datadir='${datarootdir}'
 sysconfdir='${prefix}/etc'
 sharedstatedir='${prefix}/com'
 localstatedir='${prefix}/var'
+runstatedir='${localstatedir}/run'
 includedir='${prefix}/include'
 oldincludedir='/usr/include'
 docdir='${datarootdir}/doc/${PACKAGE_TARNAME}'
@@ -1087,6 +1091,15 @@ do
   | -silent | --silent | --silen | --sile | --sil)
     silent=yes ;;
 
+  -runstatedir | --runstatedir | --runstatedi | --runstated \
+  | --runstate | --runstat | --runsta | --runst | --runs \
+  | --run | --ru | --r)
+    ac_prev=runstatedir ;;
+  -runstatedir=* | --runstatedir=* | --runstatedi=* | --runstated=* \
+  | --runstate=* | --runstat=* | --runsta=* | --runst=* | --runs=* \
+  | --run=* | --ru=* | --r=*)
+    runstatedir=$ac_optarg ;;
+
   -sbindir | --sbindir | --sbindi | --sbind | --sbin | --sbi | --sb)
     ac_prev=sbindir ;;
   -sbindir=* | --sbindir=* | --sbindi=* | --sbind=* | --sbin=* \
@@ -1224,7 +1237,7 @@ fi
 for ac_var in	exec_prefix prefix bindir sbindir libexecdir datarootdir \
 		datadir sysconfdir sharedstatedir localstatedir includedir \
 		oldincludedir docdir infodir htmldir dvidir pdfdir psdir \
-		libdir localedir mandir
+		libdir localedir mandir runstatedir
 do
   eval ac_val=\$$ac_var
   # Remove trailing slashes.
@@ -1377,6 +1390,7 @@ Fine tuning of the installation directories:
   --sysconfdir=DIR        read-only single-machine data [PREFIX/etc]
   --sharedstatedir=DIR    modifiable architecture-independent data [PREFIX/com]
   --localstatedir=DIR     modifiable single-machine data [PREFIX/var]
+  --runstatedir=DIR       modifiable per-process data [LOCALSTATEDIR/run]
   --libdir=DIR            object code libraries [EPREFIX/lib]
   --includedir=DIR        C header files [PREFIX/include]
   --oldincludedir=DIR     C header files for non-gcc [/usr/include]
@@ -1435,6 +1449,7 @@ Optional Packages:
   --with-libxc-include=DIR
                           Directory where libxc Fortran headers were
                           installed.
+  --with-fox              use FoX library (default: yes)
   --with-scalapack        (yes|no|intel) Use scalapack if available. Set to
                           "intel" to use Intel MPI and blacs (default: use
                           openMPI)
@@ -2352,7 +2367,7 @@ $as_echo "${arch}" >&6; }
 try_dflags=""
 
 # Add needed include directories
-try_iflags="-I. -I\$(TOPDIR)/include -I\$(TOPDIR)/FoX/finclude "
+try_iflags="-I. -I\$(TOPDIR)/include"
 
 # Checking archiver...
 
@@ -6316,6 +6331,40 @@ ac_compiler_gnu=$ac_cv_f77_compiler_gnu
 
 fi
 
+# Setting FoX...
+
+
+
+# Check whether --with-fox was given.
+if test "${with_fox+set}" = set; then :
+  withval=$with_fox; if   test "$withval" = "no" ; then
+        with_fox=0
+     else
+        with_fox=1
+     fi
+else
+  with_fox=1
+fi
+
+
+  # Use internal code for xml read/write
+  if test "$with_fox" -eq 0 ; then
+     try_dflags="$try_dflags -D__outfoxed"
+     extfox=""
+     foxlibs=""
+  else
+     extfox="libfox"
+     foxlibs="-L\$(TOPDIR)/FoX/lib  -lFoX_dom -lFoX_sax -lFoX_wxml \
+              -lFoX_common -lFoX_utils -lFoX_fsys "
+     try_iflags="$try_iflags -I\$(TOPDIR)/FoX/finclude "
+fi
+
+
+
+
+
+
+
 # Checking for IBM MASS library...
 
 
@@ -7016,16 +7065,24 @@ fi
 done
 
 # Enable QRCP with scalapack if --with-scalapack-qrcp==yes is set.
-# Requires Scalapack >= 2.1.0 or MKL >= 2020, but the version is not checked.
+
-# If an old version is used, QRCP results might be buggy.
+# Check whether --with-scalapack was given.
-if test "${with_scalapack_qrcp+set}" = set; then :
+if test "${with_scalapack+set}" = set; then :
-  withval=$with_scalapack_qrcp
+  withval=$with_scalapack; if test "$withval" = "yes" ; then
-  if test "$withval" = "yes" && test "$have_scalapack" -eq 1; then
+      with_scalapack_qrcp=1
-    try_dflags="$try_dflags -D__SCALAPACK_QRCP"
+   else
-  fi
+      with_scalapack_qrcp=0
+   fi
+else
+  with_scalapack_qrcp=0
+
 fi
 
 
+if test "$have_scalapack" -eq 1 && test "$with_scalapack_qrcp" -eq 1; then
+   try_dflags="$try_dflags -D__SCALAPACK_QRCP"
+fi
+
 # Configuring output message
 if test "$have_scalapack" -eq 1; then
    scalapack_line="SCALAPACK_LIBS=$scalapack_libs"

install/configure.ac

@@ -27,7 +27,7 @@ X_AC_QE_ARCH()
 try_dflags=""
 
 # Add needed include directories
-try_iflags="-I. -I\$(TOPDIR)/include -I\$(TOPDIR)/FoX/finclude "
+try_iflags="-I. -I\$(TOPDIR)/include"
 
 # Checking archiver...
 X_AC_QE_AR()
@@ -73,6 +73,9 @@ X_AC_QE_FFT()
 # Setting libxc...
 ACX_LIBXC()
 
+# Setting FoX...
+X_AC_QE_FOX()
+
 # Checking for IBM MASS library...
 X_AC_QE_MASS()
 

install/make.inc.in

@@ -157,8 +157,10 @@ FFT_LIBS       = @fft_libs@
 
 # HDF5
 HDF5_LIBS = @hdf5_libs@
-FOX_LIB  = -L$(TOPDIR)/FoX/lib  -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common\
+
-            -lFoX_utils -lFoX_fsys 
+# FOX
+FOX      = @extfox@
+FOX_LIB  = @foxlibs@
 FOX_FLAGS = @foxflags@
 
 # ENVIRON