INSTALL

 Installation Instructions
 *************************
 
-Copyright (C) 1994-1996, 1999-2002, 2004-2013 Free Software Foundation,
-Inc.
+   Copyright (C) 1994-1996, 1999-2002, 2004-2016 Free Software
+Foundation, Inc.
 
    Copying and distribution of this file, with or without modification,
 are permitted in any medium without royalty provided the copyright
@@ -12,97 +12,96 @@ without warranty of any kind.
 Basic Installation
 ==================
 
-   Briefly, the shell command `./configure && make && make install'
+   Briefly, the shell command './configure && make && make install'
 should configure, build, and install this package.  The following
-more-detailed instructions are generic; see the `README' file for
+more-detailed instructions are generic; see the 'README' file for
 instructions specific to this package.  Some packages provide this
-`INSTALL' file but do not implement all of the features documented
+'INSTALL' file but do not implement all of the features documented
 below.  The lack of an optional feature in a given package is not
 necessarily a bug.  More recommendations for GNU packages can be found
 in *note Makefile Conventions: (standards)Makefile Conventions.
 
-   The `configure' shell script attempts to guess correct values for
+   The 'configure' shell script attempts to guess correct values for
 various system-dependent variables used during compilation.  It uses
-those values to create a `Makefile' in each directory of the package.
-It may also create one or more `.h' files containing system-dependent
-definitions.  Finally, it creates a shell script `config.status' that
+those values to create a 'Makefile' in each directory of the package.
+It may also create one or more '.h' files containing system-dependent
+definitions.  Finally, it creates a shell script 'config.status' that
 you can run in the future to recreate the current configuration, and a
-file `config.log' containing compiler output (useful mainly for
-debugging `configure').
+file 'config.log' containing compiler output (useful mainly for
+debugging 'configure').
 
-   It can also use an optional file (typically called `config.cache'
-and enabled with `--cache-file=config.cache' or simply `-C') that saves
-the results of its tests to speed up reconfiguring.  Caching is
-disabled by default to prevent problems with accidental use of stale
-cache files.
+   It can also use an optional file (typically called 'config.cache' and
+enabled with '--cache-file=config.cache' or simply '-C') that saves the
+results of its tests to speed up reconfiguring.  Caching is disabled by
+default to prevent problems with accidental use of stale cache files.
 
    If you need to do unusual things to compile the package, please try
-to figure out how `configure' could check whether to do them, and mail
-diffs or instructions to the address given in the `README' so they can
+to figure out how 'configure' could check whether to do them, and mail
+diffs or instructions to the address given in the 'README' so they can
 be considered for the next release.  If you are using the cache, and at
-some point `config.cache' contains results you don't want to keep, you
+some point 'config.cache' contains results you don't want to keep, you
 may remove or edit it.
 
-   The file `configure.ac' (or `configure.in') is used to create
-`configure' by a program called `autoconf'.  You need `configure.ac' if
-you want to change it or regenerate `configure' using a newer version
-of `autoconf'.
+   The file 'configure.ac' (or 'configure.in') is used to create
+'configure' by a program called 'autoconf'.  You need 'configure.ac' if
+you want to change it or regenerate 'configure' using a newer version of
+'autoconf'.
 
    The simplest way to compile this package is:
 
-  1. `cd' to the directory containing the package's source code and type
-     `./configure' to configure the package for your system.
+  1. 'cd' to the directory containing the package's source code and type
+     './configure' to configure the package for your system.
 
-     Running `configure' might take a while.  While running, it prints
+     Running 'configure' might take a while.  While running, it prints
      some messages telling which features it is checking for.
 
-  2. Type `make' to compile the package.
+  2. Type 'make' to compile the package.
 
-  3. Optionally, type `make check' to run any self-tests that come with
+  3. Optionally, type 'make check' to run any self-tests that come with
      the package, generally using the just-built uninstalled binaries.
 
-  4. Type `make install' to install the programs and any data files and
+  4. Type 'make install' to install the programs and any data files and
      documentation.  When installing into a prefix owned by root, it is
      recommended that the package be configured and built as a regular
-     user, and only the `make install' phase executed with root
+     user, and only the 'make install' phase executed with root
      privileges.
 
-  5. Optionally, type `make installcheck' to repeat any self-tests, but
+  5. Optionally, type 'make installcheck' to repeat any self-tests, but
      this time using the binaries in their final installed location.
      This target does not install anything.  Running this target as a
-     regular user, particularly if the prior `make install' required
+     regular user, particularly if the prior 'make install' required
      root privileges, verifies that the installation completed
      correctly.
 
   6. You can remove the program binaries and object files from the
-     source code directory by typing `make clean'.  To also remove the
-     files that `configure' created (so you can compile the package for
-     a different kind of computer), type `make distclean'.  There is
-     also a `make maintainer-clean' target, but that is intended mainly
+     source code directory by typing 'make clean'.  To also remove the
+     files that 'configure' created (so you can compile the package for
+     a different kind of computer), type 'make distclean'.  There is
+     also a 'make maintainer-clean' target, but that is intended mainly
      for the package's developers.  If you use it, you may have to get
      all sorts of other programs in order to regenerate files that came
      with the distribution.
 
-  7. Often, you can also type `make uninstall' to remove the installed
+  7. Often, you can also type 'make uninstall' to remove the installed
      files again.  In practice, not all packages have tested that
      uninstallation works correctly, even though it is required by the
      GNU Coding Standards.
 
-  8. Some packages, particularly those that use Automake, provide `make
+  8. Some packages, particularly those that use Automake, provide 'make
      distcheck', which can by used by developers to test that all other
-     targets like `make install' and `make uninstall' work correctly.
+     targets like 'make install' and 'make uninstall' work correctly.
      This target is generally not run by end users.
 
 Compilers and Options
 =====================
 
    Some systems require unusual options for compilation or linking that
-the `configure' script does not know about.  Run `./configure --help'
+the 'configure' script does not know about.  Run './configure --help'
 for details on some of the pertinent environment variables.
 
-   You can give `configure' initial values for configuration parameters
-by setting variables in the command line or in the environment.  Here
-is an example:
+   You can give 'configure' initial values for configuration parameters
+by setting variables in the command line or in the environment.  Here is
+an example:
 
      ./configure CC=c99 CFLAGS=-g LIBS=-lposix
 
@@ -113,21 +112,21 @@ Compiling For Multiple Architectures
 
    You can compile the package for more than one kind of computer at the
 same time, by placing the object files for each architecture in their
-own directory.  To do this, you can use GNU `make'.  `cd' to the
+own directory.  To do this, you can use GNU 'make'.  'cd' to the
 directory where you want the object files and executables to go and run
-the `configure' script.  `configure' automatically checks for the
-source code in the directory that `configure' is in and in `..'.  This
-is known as a "VPATH" build.
+the 'configure' script.  'configure' automatically checks for the source
+code in the directory that 'configure' is in and in '..'.  This is known
+as a "VPATH" build.
 
-   With a non-GNU `make', it is safer to compile the package for one
+   With a non-GNU 'make', it is safer to compile the package for one
 architecture at a time in the source code directory.  After you have
-installed the package for one architecture, use `make distclean' before
+installed the package for one architecture, use 'make distclean' before
 reconfiguring for another architecture.
 
    On MacOS X 10.5 and later systems, you can create libraries and
 executables that work on multiple system types--known as "fat" or
-"universal" binaries--by specifying multiple `-arch' options to the
-compiler but only a single `-arch' option to the preprocessor.  Like
+"universal" binaries--by specifying multiple '-arch' options to the
+compiler but only a single '-arch' option to the preprocessor.  Like
 this:
 
      ./configure CC="gcc -arch i386 -arch x86_64 -arch ppc -arch ppc64" \
@@ -136,105 +135,104 @@ this:
 
    This is not guaranteed to produce working output in all cases, you
 may have to build one architecture at a time and combine the results
-using the `lipo' tool if you have problems.
+using the 'lipo' tool if you have problems.
 
 Installation Names
 ==================
 
-   By default, `make install' installs the package's commands under
-`/usr/local/bin', include files under `/usr/local/include', etc.  You
-can specify an installation prefix other than `/usr/local' by giving
-`configure' the option `--prefix=PREFIX', where PREFIX must be an
+   By default, 'make install' installs the package's commands under
+'/usr/local/bin', include files under '/usr/local/include', etc.  You
+can specify an installation prefix other than '/usr/local' by giving
+'configure' the option '--prefix=PREFIX', where PREFIX must be an
 absolute file name.
 
    You can specify separate installation prefixes for
 architecture-specific files and architecture-independent files.  If you
-pass the option `--exec-prefix=PREFIX' to `configure', the package uses
+pass the option '--exec-prefix=PREFIX' to 'configure', the package uses
 PREFIX as the prefix for installing programs and libraries.
 Documentation and other data files still use the regular prefix.
 
    In addition, if you use an unusual directory layout you can give
-options like `--bindir=DIR' to specify different values for particular
-kinds of files.  Run `configure --help' for a list of the directories
-you can set and what kinds of files go in them.  In general, the
-default for these options is expressed in terms of `${prefix}', so that
-specifying just `--prefix' will affect all of the other directory
+options like '--bindir=DIR' to specify different values for particular
+kinds of files.  Run 'configure --help' for a list of the directories
+you can set and what kinds of files go in them.  In general, the default
+for these options is expressed in terms of '${prefix}', so that
+specifying just '--prefix' will affect all of the other directory
 specifications that were not explicitly provided.
 
    The most portable way to affect installation locations is to pass the
-correct locations to `configure'; however, many packages provide one or
+correct locations to 'configure'; however, many packages provide one or
 both of the following shortcuts of passing variable assignments to the
-`make install' command line to change installation locations without
+'make install' command line to change installation locations without
 having to reconfigure or recompile.
 
    The first method involves providing an override variable for each
-affected directory.  For example, `make install
+affected directory.  For example, 'make install
 prefix=/alternate/directory' will choose an alternate location for all
 directory configuration variables that were expressed in terms of
-`${prefix}'.  Any directories that were specified during `configure',
-but not in terms of `${prefix}', must each be overridden at install
-time for the entire installation to be relocated.  The approach of
-makefile variable overrides for each directory variable is required by
-the GNU Coding Standards, and ideally causes no recompilation.
-However, some platforms have known limitations with the semantics of
-shared libraries that end up requiring recompilation when using this
-method, particularly noticeable in packages that use GNU Libtool.
-
-   The second method involves providing the `DESTDIR' variable.  For
-example, `make install DESTDIR=/alternate/directory' will prepend
-`/alternate/directory' before all installation names.  The approach of
-`DESTDIR' overrides is not required by the GNU Coding Standards, and
+'${prefix}'.  Any directories that were specified during 'configure',
+but not in terms of '${prefix}', must each be overridden at install time
+for the entire installation to be relocated.  The approach of makefile
+variable overrides for each directory variable is required by the GNU
+Coding Standards, and ideally causes no recompilation.  However, some
+platforms have known limitations with the semantics of shared libraries
+that end up requiring recompilation when using this method, particularly
+noticeable in packages that use GNU Libtool.
+
+   The second method involves providing the 'DESTDIR' variable.  For
+example, 'make install DESTDIR=/alternate/directory' will prepend
+'/alternate/directory' before all installation names.  The approach of
+'DESTDIR' overrides is not required by the GNU Coding Standards, and
 does not work on platforms that have drive letters.  On the other hand,
 it does better at avoiding recompilation issues, and works well even
-when some directory options were not specified in terms of `${prefix}'
-at `configure' time.
+when some directory options were not specified in terms of '${prefix}'
+at 'configure' time.
 
 Optional Features
 =================
 
    If the package supports it, you can cause programs to be installed
-with an extra prefix or suffix on their names by giving `configure' the
-option `--program-prefix=PREFIX' or `--program-suffix=SUFFIX'.
-
-   Some packages pay attention to `--enable-FEATURE' options to
-`configure', where FEATURE indicates an optional part of the package.
-They may also pay attention to `--with-PACKAGE' options, where PACKAGE
-is something like `gnu-as' or `x' (for the X Window System).  The
-`README' should mention any `--enable-' and `--with-' options that the
+with an extra prefix or suffix on their names by giving 'configure' the
+option '--program-prefix=PREFIX' or '--program-suffix=SUFFIX'.
+
+   Some packages pay attention to '--enable-FEATURE' options to
+'configure', where FEATURE indicates an optional part of the package.
+They may also pay attention to '--with-PACKAGE' options, where PACKAGE
+is something like 'gnu-as' or 'x' (for the X Window System).  The
+'README' should mention any '--enable-' and '--with-' options that the
 package recognizes.
 
-   For packages that use the X Window System, `configure' can usually
+   For packages that use the X Window System, 'configure' can usually
 find the X include and library files automatically, but if it doesn't,
-you can use the `configure' options `--x-includes=DIR' and
-`--x-libraries=DIR' to specify their locations.
+you can use the 'configure' options '--x-includes=DIR' and
+'--x-libraries=DIR' to specify their locations.
 
    Some packages offer the ability to configure how verbose the
-execution of `make' will be.  For these packages, running `./configure
+execution of 'make' will be.  For these packages, running './configure
 --enable-silent-rules' sets the default to minimal output, which can be
-overridden with `make V=1'; while running `./configure
+overridden with 'make V=1'; while running './configure
 --disable-silent-rules' sets the default to verbose, which can be
-overridden with `make V=0'.
+overridden with 'make V=0'.
 
 Particular systems
 ==================
 
-   On HP-UX, the default C compiler is not ANSI C compatible.  If GNU
-CC is not installed, it is recommended to use the following options in
+   On HP-UX, the default C compiler is not ANSI C compatible.  If GNU CC
+is not installed, it is recommended to use the following options in
 order to use an ANSI C compiler:
 
      ./configure CC="cc -Ae -D_XOPEN_SOURCE=500"
 
 and if that doesn't work, install pre-built binaries of GCC for HP-UX.
 
-   HP-UX `make' updates targets which have the same time stamps as
-their prerequisites, which makes it generally unusable when shipped
-generated files such as `configure' are involved.  Use GNU `make'
-instead.
+   HP-UX 'make' updates targets which have the same time stamps as their
+prerequisites, which makes it generally unusable when shipped generated
+files such as 'configure' are involved.  Use GNU 'make' instead.
 
    On OSF/1 a.k.a. Tru64, some versions of the default C compiler cannot
-parse its `<wchar.h>' header file.  The option `-nodtk' can be used as
-a workaround.  If GNU CC is not installed, it is therefore recommended
-to try
+parse its '<wchar.h>' header file.  The option '-nodtk' can be used as a
+workaround.  If GNU CC is not installed, it is therefore recommended to
+try
 
      ./configure CC="cc"
 
@@ -242,26 +240,26 @@ and if that doesn't work, try
 
      ./configure CC="cc -nodtk"
 
-   On Solaris, don't put `/usr/ucb' early in your `PATH'.  This
+   On Solaris, don't put '/usr/ucb' early in your 'PATH'.  This
 directory contains several dysfunctional programs; working variants of
-these programs are available in `/usr/bin'.  So, if you need `/usr/ucb'
-in your `PATH', put it _after_ `/usr/bin'.
+these programs are available in '/usr/bin'.  So, if you need '/usr/ucb'
+in your 'PATH', put it _after_ '/usr/bin'.
 
-   On Haiku, software installed for all users goes in `/boot/common',
-not `/usr/local'.  It is recommended to use the following options:
+   On Haiku, software installed for all users goes in '/boot/common',
+not '/usr/local'.  It is recommended to use the following options:
 
      ./configure --prefix=/boot/common
 
 Specifying the System Type
 ==========================
 
-   There may be some features `configure' cannot figure out
+   There may be some features 'configure' cannot figure out
 automatically, but needs to determine by the type of machine the package
 will run on.  Usually, assuming the package is built to be run on the
-_same_ architectures, `configure' can figure that out, but if it prints
+_same_ architectures, 'configure' can figure that out, but if it prints
 a message saying it cannot guess the machine type, give it the
-`--build=TYPE' option.  TYPE can either be a short name for the system
-type, such as `sun4', or a canonical name which has the form:
+'--build=TYPE' option.  TYPE can either be a short name for the system
+type, such as 'sun4', or a canonical name which has the form:
 
      CPU-COMPANY-SYSTEM
 
@@ -270,101 +268,101 @@ where SYSTEM can have one of these forms:
      OS
      KERNEL-OS
 
-   See the file `config.sub' for the possible values of each field.  If
-`config.sub' isn't included in this package, then this package doesn't
+   See the file 'config.sub' for the possible values of each field.  If
+'config.sub' isn't included in this package, then this package doesn't
 need to know the machine type.
 
    If you are _building_ compiler tools for cross-compiling, you should
-use the option `--target=TYPE' to select the type of system they will
+use the option '--target=TYPE' to select the type of system they will
 produce code for.
 
    If you want to _use_ a cross compiler, that generates code for a
 platform different from the build platform, you should specify the
 "host" platform (i.e., that on which the generated programs will
-eventually be run) with `--host=TYPE'.
+eventually be run) with '--host=TYPE'.
 
 Sharing Defaults
 ================
 
-   If you want to set default values for `configure' scripts to share,
-you can create a site shell script called `config.site' that gives
-default values for variables like `CC', `cache_file', and `prefix'.
-`configure' looks for `PREFIX/share/config.site' if it exists, then
-`PREFIX/etc/config.site' if it exists.  Or, you can set the
-`CONFIG_SITE' environment variable to the location of the site script.
-A warning: not all `configure' scripts look for a site script.
+   If you want to set default values for 'configure' scripts to share,
+you can create a site shell script called 'config.site' that gives
+default values for variables like 'CC', 'cache_file', and 'prefix'.
+'configure' looks for 'PREFIX/share/config.site' if it exists, then
+'PREFIX/etc/config.site' if it exists.  Or, you can set the
+'CONFIG_SITE' environment variable to the location of the site script.
+A warning: not all 'configure' scripts look for a site script.
 
 Defining Variables
 ==================
 
    Variables not defined in a site shell script can be set in the
-environment passed to `configure'.  However, some packages may run
+environment passed to 'configure'.  However, some packages may run
 configure again during the build, and the customized values of these
 variables may be lost.  In order to avoid this problem, you should set
-them in the `configure' command line, using `VAR=value'.  For example:
+them in the 'configure' command line, using 'VAR=value'.  For example:
 
      ./configure CC=/usr/local2/bin/gcc
 
-causes the specified `gcc' to be used as the C compiler (unless it is
+causes the specified 'gcc' to be used as the C compiler (unless it is
 overridden in the site shell script).
 
-Unfortunately, this technique does not work for `CONFIG_SHELL' due to
-an Autoconf limitation.  Until the limitation is lifted, you can use
-this workaround:
+Unfortunately, this technique does not work for 'CONFIG_SHELL' due to an
+Autoconf limitation.  Until the limitation is lifted, you can use this
+workaround:
 
      CONFIG_SHELL=/bin/bash ./configure CONFIG_SHELL=/bin/bash
 
-`configure' Invocation
+'configure' Invocation
 ======================
 
-   `configure' recognizes the following options to control how it
+   'configure' recognizes the following options to control how it
 operates.
 
-`--help'
-`-h'
-     Print a summary of all of the options to `configure', and exit.
+'--help'
+'-h'
+     Print a summary of all of the options to 'configure', and exit.
 
-`--help=short'
-`--help=recursive'
+'--help=short'
+'--help=recursive'
      Print a summary of the options unique to this package's
-     `configure', and exit.  The `short' variant lists options used
-     only in the top level, while the `recursive' variant lists options
-     also present in any nested packages.
+     'configure', and exit.  The 'short' variant lists options used only
+     in the top level, while the 'recursive' variant lists options also
+     present in any nested packages.
 
-`--version'
-`-V'
-     Print the version of Autoconf used to generate the `configure'
+'--version'
+'-V'
+     Print the version of Autoconf used to generate the 'configure'
      script, and exit.
 
-`--cache-file=FILE'
+'--cache-file=FILE'
      Enable the cache: use and save the results of the tests in FILE,
-     traditionally `config.cache'.  FILE defaults to `/dev/null' to
+     traditionally 'config.cache'.  FILE defaults to '/dev/null' to
      disable caching.
 
-`--config-cache'
-`-C'
-     Alias for `--cache-file=config.cache'.
+'--config-cache'
+'-C'
+     Alias for '--cache-file=config.cache'.
 
-`--quiet'
-`--silent'
-`-q'
+'--quiet'
+'--silent'
+'-q'
      Do not print messages saying which checks are being made.  To
-     suppress all normal output, redirect it to `/dev/null' (any error
+     suppress all normal output, redirect it to '/dev/null' (any error
      messages will still be shown).
 
-`--srcdir=DIR'
+'--srcdir=DIR'
      Look for the package's source code in directory DIR.  Usually
-     `configure' can determine that directory automatically.
+     'configure' can determine that directory automatically.
 
-`--prefix=DIR'
-     Use DIR as the installation prefix.  *note Installation Names::
-     for more details, including other options available for fine-tuning
-     the installation locations.
+'--prefix=DIR'
+     Use DIR as the installation prefix.  *note Installation Names:: for
+     more details, including other options available for fine-tuning the
+     installation locations.
 
-`--no-create'
-`-n'
+'--no-create'
+'-n'
      Run the configure checks, but stop before creating any output
      files.
 
-`configure' also accepts some other, not widely useful, options.  Run
-`configure --help' for more details.
+'configure' also accepts some other, not widely useful, options.  Run
+'configure --help' for more details.

build/mk_functionals_list.pl

@@ -118,7 +118,7 @@ print OUT <<EOF;
 !%Option vdw_c_vdwdf2     919000
 !% van der Waals density functional vdW-DF2 correlation from libvdwxc (not from libxc).  Use with gga_x_rpw86.
 !%Option vdw_c_vdwdfcx    920000
-!% van der Waals density functional vdW-DF-CX correlation from libvdwxc (not from libxc).  Use with gga_x_lv_rpw86.
+!% van der Waals density functional vdW-DF-cx correlation from libvdwxc (not from libxc).  Use with gga_x_lv_rpw86.
 !%Option none                       0
 !% Exchange and correlation set to zero (not from libxc).
 !%End

configure.ac

@@ -268,6 +268,7 @@ dnl ===================================================================
 dnl now we search for libraries
 
 ACX_LIBXC
+ACX_LIBVDWXC
 
 dnl check for BLAS
 ACX_BLAS([], AC_MSG_ERROR([could not find required BLAS library]))

external_libs/spglib-1.9.9/src/Makefile.am

@@ -44,7 +44,7 @@ symmetry.h \
 version.h
 
 libsymspg_a_SOURCES = $(spglib_c) $(spglib_h)
-pkginclude_HEADERS = $(spglib_h)
+noinst_HEADERS = $(spglib_h)
 
 check_PROGRAMS = spglib_test
 spglib_test_SOURCES = test.c $(spglib_c) $(spglib_h)

external_libs/yaml-0.1.4/include/Makefile.am

 AM_CPPFLAGS = yaml.h
-nobase_include_HEADERS = $(AM_CPPFLAGS)
+noinst_HEADERS = $(AM_CPPFLAGS)

m4/libvdwxc.m4

+AC_DEFUN([ACX_LIBVDWXC],
+[
+
+  acx_libvdwxc_ok=no
+  acx_libvdwxc_mpi_ok=no
+
+  dnl BACKUP LIBS AND FCFLAGS
+  acx_libvdwxc_save_LIBS="$LIBS"
+  acx_libvdwxc_save_FCFLAGS="$FCFLAGS"
+
+  dnl Check if the library was given in the command line
+  AC_ARG_WITH(libvdwxc-prefix, [AS_HELP_STRING([--with-libvdwxc-prefix=DIR], [Directory where libvdwxc is installed.])])
+
+  if test x"$FCFLAGS_LIBVDWXC" = x; then
+    case $with_libvdwxc_prefix in
+      "") FCFLAGS_LIBVDWXC="-I/usr/include" ;;
+      *)  FCFLAGS_LIBVDWXC="-I$with_libvdwxc_prefix/include" ;;
+    esac
+  fi
+
+  AC_MSG_CHECKING([for libvdwxc])
+
+  libvdwxc_program_serial="AC_LANG_PROGRAM([],[
+    implicit none
+
+    include 'vdwxcfort.f90'
+
+    integer, pointer :: vdw
+
+    call vdwxc_new(1, vdw)
+    call vdwxc_print(vdw)
+    call vdwxc_init_serial(vdw)
+    call vdwxc_finalize(vdw)
+  ])"
+
+  libvdwxc_program_mpi="AC_LANG_PROGRAM([],[
+    implicit none
+
+    include 'vdwxcfort.f90'
+
+    integer, pointer :: vdw
+    integer          :: has_mpi
+
+    call vdwxc_new(1, vdw)
+    ! We are supposed to pass a communicator like MPI_COMM_WORLD below,
+    ! but I do not know how to get that here.  We pass 42 instead.
+    ! The build system is happy as long as it compiles.
+    call vdwxc_init_mpi(vdw, 42)
+    call vdwxc_finalize(vdw)
+  ])"
+
+  FCFLAGS="$FCFLAGS_LIBVDWXC $acx_libvdwxc_save_FCFLAGS"
+
+  if test ! -z "$with_libvdwxc_prefix"; then
+    LIBS_LIBVDWXC="-L$with_libvdwxc_prefix/lib -lvdwxcfort"
+  else
+    LIBS_LIBVDWXC="-lvdwxcfort"
+  fi
+
+  LIBS="$LIBS_LIBVDWXC $acx_libvdwxc_save_LIBS"
+  AC_LINK_IFELSE($libvdwxc_program_serial, [acx_libvdwxc_ok=yes], [acx_libvdwxc_ok=no])
+  AC_LINK_IFELSE($libvdwxc_program_mpi, [acx_libvdwxc_mpi_ok=yes], [acx_libvdwxc_mpi_ok=no])
+
+
+  if test x"$acx_libvdwxc_ok" = xyes; then
+    AC_DEFINE(HAVE_LIBVDWXC, 1, [Define if libvdwxc is available])
+    AC_MSG_RESULT([$acx_libvdwxc_ok ($FCFLAGS_LIBVDWXC $LIBS_LIBVDWXC)])
+    if test x"$acx_libvdwxc_mpi_ok" = xyes; then
+      AC_DEFINE(HAVE_LIBVDWXC_MPI, 1, [Define if libvdwxc has MPI support])
+      AC_MSG_RESULT([$acx_libvdwxc_mpi_ok])
+    else
+      AC_MSG_WARN([libvdwxc not compiled with MPI, cannot be used with domain decomposition])
+    fi
+  else
+    LIBS_LIBVDWXC=""
+    FCFLAGS_LIBVDWXC=""
+    AC_MSG_RESULT([$acx_libvdwxc_ok])
+    AC_MSG_WARN([Could not find libvdwxc library.
+                 *** Will compile without libvdwxc support])
+  fi
+
+  AC_SUBST(FCFLAGS_LIBVDWXC)
+  AC_SUBST(LIBS_LIBVDWXC)
+
+  FCFLAGS="$acx_libvdwxc_save_FCFLAGS"
+  LIBS="$acx_libvdwxc_save_LIBS"
+])

src/Makefile.am

@@ -40,7 +40,7 @@ include/config_F90.h: $(top_builddir)/config.h
 
 # Fortran and C sources - keep in alphabetical order for each folder
 # Sources in basic
-all_f_srcs =                                   \
+basic_f_srcs =                                 \
 	basic/accel.F90                        \
 	basic/blacs.F90                        \
 	basic/blacs_proc_grid.F90              \
@@ -57,7 +57,6 @@ all_f_srcs =                                   \
 	basic/io_binary_f.F90                  \
 	basic/io_csv_f.F90                     \
 	basic/io.F90                           \
-	basic/kinds.F90                        \
 	basic/loct.F90                         \
 	basic/loct_pointer.F90                 \
 	basic/lookup.F90                       \
@@ -67,12 +66,10 @@ all_f_srcs =                                   \
 	basic/mpi_lib.F90                      \
 	basic/multicomm.F90                    \
 	basic/parser.F90                       \
-	basic/path.F90                         \
 	basic/profiling.F90                    \
 	basic/sort.F90                         \
 	basic/space.F90                        \
 	basic/string.F90                       \
-	basic/topology.F90                     \
 	basic/types.F90                        \
 	basic/unit.F90                         \
 	basic/unit_system.F90                  \
@@ -80,7 +77,7 @@ all_f_srcs =                                   \
 	basic/varinfo.F90                      \
 	basic/write_iter.F90
 
-all_c_srcs =                                   \
+basic_c_srcs =                                 \
 	basic/cublas.cc                        \
 	basic/cuda_low.cc                      \
 	basic/getopt_f.c                       \
@@ -95,6 +92,8 @@ all_c_srcs =                                   \
 	basic/varinfo_low.c                    \
 	basic/write_iter_low.cc
 
+basic_srcs = $(basic_f_srcs) $(basic_c_srcs)
+
 noinst_HEADERS +=                  \
 	basic/accel_inc.F90        \
 	basic/comm_inc.F90         \
@@ -107,13 +106,15 @@ noinst_HEADERS +=                  \
 	basic/varia.h
 
 # Sources in basis_set
-all_f_srcs +=               \
+basis_set_f_srcs =                     \
 	basis_set/atomic_orbital.F90   \
 	basis_set/loewdin.F90          \
 	basis_set/orbitalbasis.F90     \
 	basis_set/orbitalset.F90       \
 	basis_set/orbitalset_utils.F90
 
+basis_set_srcs = $(basis_set_f_srcs)
+
 noinst_HEADERS +=                          \
 	basis_set/atomic_orbital_inc.F90   \
 	basis_set/loewdin_inc.F90          \
@@ -123,7 +124,7 @@ noinst_HEADERS +=                          \
 
 
 # Sources in math
-all_f_srcs +=                                 \
+math_f_srcs =                                 \
 	math/accel_blas.F90                   \
 	math/blas.F90                         \
 	math/checksum_interface.F90           \
@@ -159,7 +160,7 @@ all_f_srcs +=                                 \
 	math/tdfunction.F90                   \
 	math/young.F90
 
-all_c_srcs +=                                 \
+math_c_srcs =                                 \
 	math/checksum.c                       \
 	math/cufft.cc                         \
 	math/dablas.c                         \
@@ -171,6 +172,8 @@ all_c_srcs +=                                 \
 	math/spline_low.cc                    \
 	math/ylm.c
 
+math_srcs = $(math_f_srcs) $(math_c_srcs)
+
 noinst_HEADERS +=                             \
 	math/accel_blas_inc.F90               \
 	math/fft_inc.F90                      \
@@ -188,7 +191,7 @@ noinst_HEADERS +=                             \
 	math/symm_op_inc.F90
 
 # Sources in species
-all_f_srcs +=                                    \
+species_f_srcs =                                 \
 	species/atomic.F90                       \
 	species/element.F90                      \
 	species/logrid.F90                       \
@@ -207,13 +210,15 @@ all_f_srcs +=                                    \
 	species/share_directory.F90              \
 	species/species.F90
 
-all_c_srcs +=                                    \
+species_c_srcs =                                 \
 	species/element_low.cc                   \
 	species/pseudo_low.cc                    \
 	species/pseudo_set_low.cc                \
 	species/share_directory_low.cc           \
 	species/spline.cc
 
+species_srcs = $(species_f_srcs) $(species_c_srcs)
+
 noinst_HEADERS +=                                \
 	species/anygrid.hpp                      \
 	species/base.hpp                         \
@@ -232,7 +237,7 @@ noinst_HEADERS +=                                \
 
 
 # Sources in ions
-all_f_srcs +=                                 \
+ions_f_srcs =                                 \
 	ions/atom.F90                         \
 	ions/box.F90                          \
 	ions/box_union.F90                    \
@@ -247,12 +252,14 @@ all_f_srcs +=                                 \
 	ions/vibrations.F90                   \
 	ions/xyz_adjust.F90
 
-all_c_srcs +=                                 \
+ions_c_srcs =                                 \
 	ions/symmetries_finite.c
 
+ions_srcs = $(ions_f_srcs) $(ions_c_srcs)
+
 
 # Sources in grid
-all_f_srcs +=                                 \
+grid_f_srcs =                                 \
 	grid/basins.F90                       \
 	grid/batch.F90                        \
 	grid/batch_ops.F90                    \
@@ -287,7 +294,6 @@ all_f_srcs +=                                 \
 	grid/partition_transfer.F90           \
 	grid/par_vec.F90                      \
 	grid/restart.F90                      \
-	grid/sphericalmesh.F90                \
 	grid/stencil_cube.F90                 \
 	grid/stencil.F90                      \
 	grid/stencil_star.F90                 \
@@ -301,10 +307,12 @@ all_f_srcs +=                                 \
 	grid/volume.F90                       \
 	grid/vtk.F90
 
-all_c_srcs +=                                 \
+grid_c_srcs =                                 \
 	grid/hilbert.c                        \
 	grid/operate.c
 
+grid_srcs = $(grid_f_srcs) $(grid_c_srcs)
+
 noinst_HEADERS +=                             \
 	grid/batch_inc.F90                    \
 	grid/batch_ops_inc.F90                \
@@ -330,7 +338,7 @@ noinst_HEADERS +=                             \
 
 
 # Sources in poisson
-all_f_srcs +=                                    \
+poisson_f_srcs =                                 \
 	poisson/poisson_cg.F90                   \
 	poisson/poisson_corrections.F90          \
 	poisson/poisson_cutoff.F90               \
@@ -343,9 +351,11 @@ all_f_srcs +=                                    \
 	poisson/poisson_no.F90                   \
 	poisson/scaling_function.F90
 
-all_c_srcs +=                                    \
+poisson_c_srcs =                                 \
 	poisson/poisson_cutoffs.c
 
+poisson_srcs = $(poisson_f_srcs) $(poisson_c_srcs)
+
 noinst_HEADERS +=                                \
 	poisson/lazy_8_inc.F90                   \
 	poisson/poisson_inc.F90                  \
@@ -354,7 +364,7 @@ noinst_HEADERS +=                                \
 	poisson/solver_1d_solve_inc.F90
 
 # Sources in states
-all_f_srcs +=                                   \
+states_f_srcs =                                 \
 	states/density.F90                      \
 	states/excited_states.F90               \
 	states/linear_response.F90              \
@@ -373,6 +383,8 @@ all_f_srcs +=                                   \
 	states/states_parallel.F90              \
 	states/states_restart.F90
 
+states_srcs = $(states_f_srcs)
+
 noinst_HEADERS +=                               \
 	states/density_inc.F90                  \
 	states/excited_states_inc.F90           \
@@ -386,7 +398,7 @@ noinst_HEADERS +=                               \
 	states/states_parallel_inc.F90
 
 # Sources in hamiltonian
-all_f_srcs +=                                        \
+hamiltonian_f_srcs =                                 \
 	hamiltonian/berry.F90                        \
 	hamiltonian/born_charges.F90                 \
 	hamiltonian/boundary_op.F90                  \
@@ -418,9 +430,11 @@ all_f_srcs +=                                        \
 	hamiltonian/vdw_ts.F90                       \
 	hamiltonian/xc.F90
 
-all_c_srcs +=                                        \
+hamiltonian_c_srcs =                                 \
 	hamiltonian/vdw_ts_low.c
 
+hamiltonian_srcs = $(hamiltonian_f_srcs) $(hamiltonian_c_srcs)
+
 noinst_HEADERS +=                                    \
         hamiltonian/dft_u_noncollinear_inc.F90       \
         hamiltonian/functionals_list.F90             \
@@ -439,7 +453,7 @@ noinst_HEADERS +=                                    \
 	hamiltonian/vxc_inc.F90
 
 # Sources in system
-all_f_srcs +=                                   \
+system_f_srcs =                                 \
 	system/current.F90                      \
 	system/dos.F90                          \
 	system/eigen_cg.F90                     \
@@ -464,6 +478,8 @@ all_f_srcs +=                                   \
 	system/xc_ks_inversion.F90              \
 	system/xc_oep.F90
 
+system_srcs = $(system_f_srcs)
+
 noinst_HEADERS +=                               \
 	system/eigen_cg_inc.F90                 \
 	system/eigen_evolution_inc.F90          \
@@ -490,7 +506,7 @@ noinst_HEADERS +=                               \
 	system/xc_oep_x_inc.F90
 
 # Sources in scf
-all_f_srcs +=                                \
+scf_f_srcs =                                 \
 	scf/ground_state.F90                 \
 	scf/lcao.F90                         \
 	scf/lda_u_mixer.F90                  \
@@ -499,13 +515,15 @@ all_f_srcs +=                                \
 	scf/rdmft.F90                        \
 	scf/scf.F90
 
+scf_srcs = $(scf_f_srcs)
+
 noinst_HEADERS +=                            \
 	scf/lcao_inc.F90                     \
 	scf/mix_inc.F90
 
 
 # Sources in td
-all_f_srcs +=                               \
+td_f_srcs =                                 \
 	td/pes.F90                          \
 	td/pes_flux.F90                     \
 	td/pes_mask.F90                     \
@@ -525,13 +543,15 @@ all_f_srcs +=                               \
 	td/td.F90                           \
 	td/td_write.F90
 
+td_srcs = $(td_f_srcs)
+
 noinst_HEADERS +=                           \
 	td/pes_mask_out_inc.F90             \
 	td/pes_flux_out_inc.F90
 
 
 # Sources in opt_control
-all_f_srcs +=                                        \
+opt_control_f_srcs =                                 \
 	opt_control/controlfunction.F90              \
 	opt_control/filter.F90                       \
 	opt_control/initst.F90                       \
@@ -541,6 +561,8 @@ all_f_srcs +=                                        \
 	opt_control/propagation.F90                  \
 	opt_control/target.F90
 
+opt_control_srcs = $(opt_control_f_srcs)
+
 noinst_HEADERS +=                                    \
 	opt_control/check_input_inc.F90              \
 	opt_control/controlfunction_trans_inc.F90    \
@@ -561,7 +583,7 @@ noinst_HEADERS +=                                    \
 
 
 # Sources in sternheimer
-all_f_srcs +=                                        \
+sternheimer_f_srcs =                                 \
 	sternheimer/em_resp_calc.F90                 \
 	sternheimer/em_resp.F90                      \
 	sternheimer/kdotp_calc.F90                   \
@@ -570,6 +592,8 @@ all_f_srcs +=                                        \
 	sternheimer/sternheimer.F90                  \
 	sternheimer/vdw.F90
 
+sternheimer_srcs = $(sternheimer_f_srcs)
+
 noinst_HEADERS +=                                    \
 	sternheimer/em_resp_calc_inc.F90             \
 	sternheimer/em_resp_inc.F90                  \
@@ -578,6 +602,14 @@ noinst_HEADERS +=                                    \
 	sternheimer/sternheimer_inc.F90
 
 
+all_f_srcs = $(basic_f_srcs) $(basis_set_f_srcs) $(math_f_srcs) $(species_f_srcs) \
+	     $(ions_f_srcs) $(grid_f_srcs) $(poisson_f_srcs) $(states_f_srcs) \
+	     $(hamiltonian_f_srcs) $(system_f_srcs) $(scf_f_srcs) $(td_f_srcs) \
+	     $(opt_control_f_srcs) $(sternheimer_f_srcs)
+
+all_c_srcs = $(basic_c_srcs) $(math_c_srcs) $(species_c_srcs) $(ions_c_srcs) \
+	     $(grid_c_srcs) $(poisson_c_srcs) $(hamiltonian_c_srcs)
+
 all_srcs = $(all_f_srcs) $(all_c_srcs)
 
 include/options.h: $(all_f_srcs) $(noinst_HEADERS)
@@ -631,51 +663,84 @@ EXTRA_PROGRAMS = oct-propagation_spectrum \
 
 bin_PROGRAMS += @UTILITY_PROGRAMS@
 
-oct_propagation_spectrum_SOURCES = $(all_srcs) utils/propagation_spectrum.F90
+oct_propagation_spectrum_SOURCES = $(td_srcs) $(scf_srcs) $(system_srcs) $(hamiltonian_srcs) \
+				$(basis_set_srcs) $(poisson_srcs) $(states_srcs) $(grid_srcs) \
+				$(ions_srcs) $(species_srcs) $(math_srcs) $(basic_srcs) \
+				utils/propagation_spectrum.F90
 oct_propagation_spectrum_LINK = $(FCLINK)
 oct_propagation_spectrum_LDADD = $(all_LIBS)
-oct_oscillator_strength_SOURCES = $(all_srcs) utils/oscillator_strength.F90
+oct_oscillator_strength_SOURCES = $(td_srcs) $(scf_srcs) $(system_srcs) $(hamiltonian_srcs) \
+				$(basis_set_srcs) $(poisson_srcs) $(states_srcs) $(grid_srcs) \
+				$(ions_srcs) $(species_srcs) $(math_srcs) $(basic_srcs) \
+				utils/oscillator_strength.F90
 oct_oscillator_strength_LINK = $(FCLINK)
 oct_oscillator_strength_LDADD = $(all_LIBS)
-oct_dielectric_function_SOURCES = $(all_srcs) utils/dielectric_function.F90
+oct_dielectric_function_SOURCES = $(td_srcs) $(scf_srcs) $(system_srcs) $(hamiltonian_srcs) \
+				$(basis_set_srcs) $(poisson_srcs) $(states_srcs) $(grid_srcs) \
+				$(ions_srcs) $(species_srcs) $(math_srcs) $(basic_srcs) \
+				utils/dielectric_function.F90
 oct_dielectric_function_LINK = $(FCLINK)
 oct_dielectric_function_LDADD = $(all_LIBS)
-oct_harmonic_spectrum_SOURCES = $(all_srcs) utils/harmonic_spectrum.F90
+oct_harmonic_spectrum_SOURCES = $(td_srcs) $(scf_srcs) $(system_srcs) $(hamiltonian_srcs) \
+				$(basis_set_srcs) $(poisson_srcs) $(states_srcs) $(grid_srcs) \
+				$(ions_srcs) $(species_srcs) $(math_srcs) $(basic_srcs) \
+				utils/harmonic_spectrum.F90
 oct_harmonic_spectrum_LINK = $(FCLINK)
 oct_harmonic_spectrum_LDADD = $(all_LIBS)
-oct_photoelectron_spectrum_SOURCES = $(all_srcs) utils/photoelectron_spectrum.F90
+oct_photoelectron_spectrum_SOURCES = $(td_srcs) $(scf_srcs) $(system_srcs) $(hamiltonian_srcs) \
+				$(basis_set_srcs) $(poisson_srcs) $(states_srcs) $(grid_srcs) \
+				$(ions_srcs) $(species_srcs) $(math_srcs) $(basic_srcs) \
+				utils/photoelectron_spectrum.F90
 oct_photoelectron_spectrum_LINK = $(FCLINK)
 oct_photoelectron_spectrum_LDADD = $(all_LIBS)
-oct_xyz_anim_SOURCES = $(all_srcs) utils/xyzanim.F90
+oct_xyz_anim_SOURCES = $(grid_srcs) $(ions_srcs) $(species_srcs) $(math_srcs) $(basic_srcs) \
+		utils/xyzanim.F90
 oct_xyz_anim_LINK = $(FCLINK)
 oct_xyz_anim_LDADD = $(all_LIBS)
-oct_casida_spectrum_SOURCES = $(all_srcs) utils/casida_spectrum.F90
+oct_casida_spectrum_SOURCES = $(grid_srcs) $(ions_srcs) $(species_srcs) $(math_srcs) $(basic_srcs) \
+			utils/casida_spectrum.F90
 oct_casida_spectrum_LINK = $(FCLINK)
 oct_casida_spectrum_LDADD = $(all_LIBS)
-oct_vibrational_spectrum_SOURCES = $(all_srcs) utils/vibrational.F90
+oct_vibrational_spectrum_SOURCES = $(td_srcs) $(scf_srcs) $(system_srcs) $(hamiltonian_srcs) \
+			$(basis_set_srcs) $(poisson_srcs) $(states_srcs) $(grid_srcs) \
+			$(ions_srcs) $(species_srcs) $(math_srcs) $(basic_srcs) \
+			utils/vibrational.F90
 oct_vibrational_spectrum_LINK = $(FCLINK)
 oct_vibrational_spectrum_LDADD = $(all_LIBS)
-oct_infrared_spectrum_SOURCES = $(all_srcs) utils/infrared.F90
+oct_infrared_spectrum_SOURCES = $(grid_srcs) $(ions_srcs) $(species_srcs) $(math_srcs) $(basic_srcs) \
+				utils/infrared.F90
 oct_infrared_spectrum_LINK = $(FCLINK)
 oct_infrared_spectrum_LDADD = $(all_LIBS)
-oct_center_geom_SOURCES = $(all_srcs) utils/centergeom.F90
+oct_center_geom_SOURCES = $(grid_srcs) $(ions_srcs) $(species_srcs) $(math_srcs) $(basic_srcs) \
+			  utils/centergeom.F90
 oct_center_geom_LINK = $(FCLINK)
 oct_center_geom_LDADD = $(all_LIBS)
-oct_convert_SOURCES = $(all_srcs) utils/convert.F90
+oct_convert_SOURCES = $(td_srcs) $(scf_srcs) $(system_srcs) $(hamiltonian_srcs) \
+			$(basis_set_srcs) $(poisson_srcs) $(states_srcs) $(grid_srcs) \
+			$(ions_srcs) $(species_srcs) $(math_srcs) $(basic_srcs) \
+			utils/convert.F90
 oct_convert_LINK = $(FCLINK)
 oct_convert_LDADD = $(all_LIBS)
-oct_local_multipoles_SOURCES = $(all_srcs) \
+oct_local_multipoles_SOURCES = $(td_srcs) $(scf_srcs) $(system_srcs) $(hamiltonian_srcs) \
+			$(basis_set_srcs) $(poisson_srcs) $(states_srcs) $(grid_srcs) \
+			$(ions_srcs) $(species_srcs) $(math_srcs) $(basic_srcs) \
 			utils/local_multipoles.F90 \
 			utils/local_write.F90
 oct_local_multipoles_LINK = $(FCLINK)
 oct_local_multipoles_LDADD = $(all_LIBS)
-oct_conductivity_SOURCES = $(all_srcs) utils/conductivity.F90
+oct_conductivity_SOURCES = $(td_srcs) $(scf_srcs) $(system_srcs) $(hamiltonian_srcs) \
+			$(basis_set_srcs) $(poisson_srcs) $(states_srcs) $(grid_srcs) \
+			$(ions_srcs) $(species_srcs) $(math_srcs) $(basic_srcs) \
+			utils/conductivity.F90
 oct_conductivity_LINK = $(FCLINK)
 oct_conductivity_LDADD = $(all_LIBS)
-oct_help_SOURCES = $(all_srcs) utils/help.F90
+oct_help_SOURCES = $(basic_srcs) utils/help.F90
 oct_help_LINK = $(FCLINK)
 oct_help_LDADD = $(all_LIBS)
-oct_floquet_SOURCES = $(all_srcs) utils/floquet.F90
+oct_floquet_SOURCES = $(td_srcs) $(scf_srcs) $(system_srcs) $(hamiltonian_srcs) $(basis_set_srcs) \
+			$(poisson_srcs) $(states_srcs) $(grid_srcs) \
+			$(ions_srcs) $(species_srcs) $(math_srcs) $(basic_srcs) \
+			utils/floquet.F90
 oct_floquet_LINK = $(FCLINK)
 oct_floquet_LDADD = $(all_LIBS)
 

src/basic/accel.F90

@@ -38,7 +38,6 @@ module accel_oct_m
   use clfft
 #endif
   use global_oct_m
-  use io_oct_m
   use iso_c_binding
   use loct_oct_m
   use messages_oct_m
@@ -252,10 +251,11 @@ contains
     type(mpi_grp_t),  intent(inout) :: base_grp
 
     logical  :: disable, default, run_benchmark
-    integer  :: device_type
-    integer  :: idevice, iplatform, ndevices, ret_devices, nplatforms, iplat
+    integer  :: idevice, iplatform
 #ifdef HAVE_OPENCL
+    integer  :: device_type
     integer :: cl_status, idev
+    integer  :: ndevices, ret_devices, nplatforms, iplat
     character(len=256) :: device_name
     type(cl_platform_id) :: platform_id
     type(cl_program) :: prog
@@ -609,8 +609,13 @@ contains
     end subroutine select_device
 
     subroutine device_info()
-      integer(8) :: val, val2
-      integer :: major, minor, version
+#ifdef HAVE_OPENCL
+      integer(8) :: val
+#endif
+#ifdef HAVE_CUDA
+      integer :: version
+#endif
+      integer :: major, minor
       character(len=256) :: val_str
       
       PUSH_SUB(accel_init.device_info)
@@ -785,16 +790,17 @@ contains
 
       if(ierr /= CL_SUCCESS) call opencl_print_error(ierr, "ReleaseCommandQueue")
       call clReleaseContext(accel%context%cl_context, cl_status)
+#endif
       
       if(buffer_alloc_count /= 0) then
-        call messages_write('OpenCL:')
+        call messages_write('Accel:')
         call messages_write(real(allocated_mem, REAL_PRECISION), fmt = 'f12.1', units = unit_megabytes, align_left = .true.)
         call messages_write(' in ')
         call messages_write(buffer_alloc_count)
         call messages_write(' buffers were not deallocated.')
-        call messages_warning()
+        call messages_fatal()
       end if
-#endif
+
     end if
 
     POP_SUB(accel_end)
@@ -841,7 +847,9 @@ contains
     integer,            intent(in)    :: size
 
     integer(8) :: fsize
+#ifdef HAVE_OPENCL
     integer :: ierr
+#endif
 
     PUSH_SUB(accel_create_buffer_4)
 
@@ -877,7 +885,9 @@ contains
     integer(8),         intent(in)    :: size
 
     integer(8) :: fsize
+#ifdef HAVE_OPENCL
     integer :: ierr
+#endif
 
     PUSH_SUB(accel_create_buffer_8)
 
@@ -909,7 +919,9 @@ contains
   subroutine accel_release_buffer(this)
     type(accel_mem_t), intent(inout) :: this
 
+#ifdef HAVE_OPENCL
     integer :: ierr
+#endif
 
     PUSH_SUB(accel_release_buffer)
 
@@ -953,7 +965,9 @@ contains
   ! -----------------------------------------
 
   subroutine accel_finish()
+#ifdef HAVE_OPENCL
     integer :: ierr
+#endif
 
     ! no push_sub, called too frequently
     
@@ -973,7 +987,9 @@ contains
     integer,              intent(in)    :: narg
     type(accel_mem_t),    intent(in)    :: buffer
 
+#ifdef HAVE_OPENCL
     integer :: ierr
+#endif
 
     ! no push_sub, called too frequently
 #ifdef HAVE_OPENCL
@@ -995,7 +1011,9 @@ contains
     type(type_t),         intent(in)    :: type
     integer,              intent(in)    :: size
 
+#ifdef HAVE_OPENCL
     integer :: ierr
+#endif
     integer(8) :: size_in_bytes
 
     PUSH_SUB(accel_set_kernel_arg_local)
@@ -1031,7 +1049,10 @@ contains
     integer,              intent(in)    :: globalsizes(:)
     integer,              intent(in)    :: localsizes(:)
 
-    integer :: dim, ierr
+    integer :: dim
+#ifdef HAVE_OPENCL
+    integer :: ierr
+#endif
     integer(8) :: gsizes(1:3)
     integer(8) :: lsizes(1:3)
 
@@ -1085,7 +1106,9 @@ contains
     type(accel_kernel_t), intent(inout) :: kernel
 
     integer(8) :: workgroup_size8
+#ifdef HAVE_OPENCL
     integer :: ierr
+#endif
 
 #ifdef HAVE_OPENCL
     call clGetKernelWorkGroupInfo(kernel%kernel, accel%device%cl_device, CL_KERNEL_WORK_GROUP_SIZE, workgroup_size8, ierr)

src/basic/accel_inc.F90

@@ -130,7 +130,9 @@ subroutine X(accel_write_buffer_3)(this, size, data, offset)
   integer,                optional, intent(in)    :: offset
 
   integer(8) :: fsize, offset_
+#ifdef HAVE_OPENCL
   integer :: ierr
+#endif
 
   PUSH_SUB(X(accel_write_buffer_3))
   call profiling_in(prof_write, "CL_WRITE_BUFFER")

src/basic/comm.F90

@@ -22,7 +22,6 @@ module comm_oct_m
   use global_oct_m
   use messages_oct_m
   use mpi_oct_m
-  use types_oct_m
   use profiling_oct_m
 
   implicit none 

src/basic/cuda.F90

@@ -19,7 +19,6 @@
 #include "global.h"
 
 module cuda_oct_m
-  use global_oct_m
 
   implicit none
 

src/basic/distributed.F90

@@ -20,14 +20,10 @@
 
 module distributed_oct_m
   use global_oct_m
-  use io_oct_m
-  use loct_oct_m
   use messages_oct_m
   use mpi_oct_m
   use multicomm_oct_m
-  use parser_oct_m
   use profiling_oct_m
-  use varinfo_oct_m
 
   implicit none
 

src/basic/kinds.F90

-#include "global.h"
-
-module kinds_oct_m
-
-  implicit none
-
-  private
-  public ::               &
-    operator(.equal.),    &
-    operator(.notequal.), &
-    operator(.less.),     &
-    operator(.more.)
-
-  FLOAT, parameter :: kind_parm=CNST(1.0)
-
-  integer, public, parameter :: wp=kind(kind_parm)
-  integer, public, parameter :: sp=kind(1.0E+0)
-  integer, public, parameter :: dp=kind(1.0D+0)
-
-  integer, parameter :: delta_step = 2
-
-  interface operator(.equal.)
-    module procedure real_sp_equal
-    module procedure real_dp_equal
-  end interface operator(.equal.)
-
-  interface operator(.notequal.)
-    module procedure real_sp_not_equal
-    module procedure real_dp_not_equal
-  end interface operator(.notequal.)
-
-  interface operator(.less.)
-    module procedure real_sp_less
-    module procedure real_dp_less
-  end interface operator(.less.)
-
-  interface operator(.more.)
-    module procedure real_sp_more
-    module procedure real_dp_more
-  end interface operator(.more.)
-
-contains
-
-  ! -----------------------------------------------------
-  elemental function real_sp_delta(this, that) result(delta)
-    real(kind=sp), intent(in) :: this
-    real(kind=sp), intent(in) :: that
-    !
-    real(kind=sp) :: delta
-    !
-    delta=real(delta_step, kind=sp)*spacing(max(this, that))
-    return
-  end function real_sp_delta
-  
-  ! -----------------------------------------------------
-  elemental function real_sp_equal(this, that) result(eqv)
-    real(kind=sp), intent(in) :: this
-    real(kind=sp), intent(in) :: that
-    !
-    logical :: eqv
-    !
-    eqv=(abs(this-that)<real_sp_delta(this, that))
-    return
-  end function real_sp_equal
-  
-  ! -----------------------------------------------------
-  elemental function real_sp_not_equal(this, that) result(neqv)
-    real(kind=sp), intent(in) :: this
-    real(kind=sp), intent(in) :: that
-    !
-    logical :: neqv
-    !
-    neqv=.not.real_sp_equal(this, that)
-    return
-  end function real_sp_not_equal
-
-  ! -----------------------------------------------------
-  elemental function real_sp_less(this, that) result(eqv)
-    real(kind=sp), intent(in) :: this
-    real(kind=sp), intent(in) :: that
-    !
-    logical :: eqv
-    !
-    eqv=(this<that-real_sp_delta(this, that))
-    return
-  end function real_sp_less
-  
-  ! -----------------------------------------------------
-  elemental function real_sp_more(this, that) result(eqv)
-    real(kind=sp), intent(in) :: this
-    real(kind=sp), intent(in) :: that
-    !
-    logical :: eqv
-    !
-    eqv=(this>that+real_sp_delta(this, that))
-    return
-  end function real_sp_more
-  
-  ! -----------------------------------------------------
-  elemental function real_dp_delta(this, that) result(delta)
-    real(kind=dp), intent(in) :: this
-    real(kind=dp), intent(in) :: that
-    !
-    real(kind=dp) :: delta
-    !
-    delta=real(delta_step, kind=dp)*spacing(max(this, that))
-    return
-  end function real_dp_delta
-  
-  ! -----------------------------------------------------
-  elemental function real_dp_equal(this, that) result(eqv)
-    real(kind=dp), intent(in) :: this
-    real(kind=dp), intent(in) :: that
-    !
-    logical :: eqv
-    !
-    eqv=(abs(this-that)<real_dp_delta(this, that))
-    return
-  end function real_dp_equal
-  
-  ! -----------------------------------------------------
-  elemental function real_dp_not_equal(this, that) result(neqv)
-    real(kind=dp), intent(in) :: this
-    real(kind=dp), intent(in) :: that
-    !
-    logical :: neqv
-    !
-    neqv=.not.real_dp_equal(this, that)
-    return
-  end function real_dp_not_equal
-
-  ! -----------------------------------------------------
-  elemental function real_dp_less(this, that) result(eqv)
-    real(kind=dp), intent(in) :: this
-    real(kind=dp), intent(in) :: that
-    !
-    logical :: eqv
-    !
-    eqv=(this<that-real_dp_delta(this, that))
-    return
-  end function real_dp_less
-  
-  ! -----------------------------------------------------
-  elemental function real_dp_more(this, that) result(eqv)
-    real(kind=dp), intent(in) :: this
-    real(kind=dp), intent(in) :: that
-    !
-    logical :: eqv
-    !
-    eqv=(this>that+real_dp_delta(this, that))
-    return
-  end function real_dp_more
-  
-end module kinds_oct_m
-
-!! Local Variables:
-!! mode: f90
-!! End:

src/basic/messages.F90

@@ -214,11 +214,6 @@ contains
         call messages_write('  or contact the octopus developers for details.')
         call messages_new_line()
         call messages_info()
-
-      else
-
-        
-
       end if
       
       open(unit = iunit_out, file = 'exec/messages', action = 'write')

src/basic/mpi_debug.F90

@@ -22,7 +22,6 @@
 
 module mpi_debug_oct_m
   use global_oct_m
-  use loct_oct_m
   use messages_oct_m
   use mpi_oct_m
 

src/basic/multicomm.F90

@@ -48,9 +48,8 @@
 !! index is parallelized.
 
 module multicomm_oct_m
+  use blacs_oct_m
   use global_oct_m
-  use io_oct_m
-  use loct_oct_m
   use messages_oct_m
   use mpi_oct_m
 #if defined(HAVE_OPENMP)
@@ -59,7 +58,6 @@ module multicomm_oct_m
   use parser_oct_m
   use profiling_oct_m
   use utils_oct_m
-  use varinfo_oct_m
   
   implicit none
   

src/basic/path.F90

-!! Copyright (C) 2002-2006 M. Marques, A. Castro, A. Rubio, G. Bertsch
-!!
-!! This program is free software; you can redistribute it and/or modify
-!! it under the terms of the GNU General Public License as published by
-!! the Free Software Foundation; either version 2, or (at your option)
-!! any later version.
-!!
-!! This program is distributed in the hope that it will be useful,
-!! but WITHOUT ANY WARRANTY; without even the implied warranty of
-!! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-!! GNU General Public License for more details.
-!!
-!! You should have received a copy of the GNU General Public License
-!! along with this program; if not, write to the Free Software
-!! Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA
-!! 02111-1307, USA.
-!!
-
-#include "global.h"
-
-module path_oct_m
-
-  use global_oct_m
-  use loct_oct_m
-  use messages_oct_m
-  use profiling_oct_m
-
-
-  implicit none
-
-  private
-  public ::          &
-    path_isabs,      &
-    path_join,       &
-    path_expanduser, &
-    path_basename,   &
-    path_dirname,    &
-    path_realpath,   &
-    path_getcwd
-  
-  character, private, parameter :: sep='/'
-
-contains
-
-  ! ---------------------------------------------------------
-  elemental function startswith(s, c) result(v)
-    !intrinsic :: index, trim, adjustl
-    character(len=*), intent(in) :: s
-    character(len=*), intent(in) :: c
-    !
-    logical :: v
-    !
-    v=(index(trim(adjustl(s)), trim(adjustl(c)))==1)
-    return
-  end function startswith
-
-  ! ---------------------------------------------------------
-  elemental function endswith(s, c) result(v)
-    !intrinsic :: index, len_trim, trim, adjustl
-    character(len=*), intent(in) :: s
-    character(len=*), intent(in) :: c
-    !
-    logical :: v
-    !
-    integer :: p
-    !
-    p=len_trim(adjustl(s))-len_trim(adjustl(c))+1
-    v=(index(trim(adjustl(s)), trim(adjustl(c)), back=.true.)==p)
-    return
-  end function endswith
-
-  ! ---------------------------------------------------------
-  elemental function path_isabs(path) result(is)
-    character(len=*), intent(in) :: path
-    !
-    logical :: is
-    !
-    is=startswith(path, sep)
-    return
-  end function path_isabs
-
-  ! ---------------------------------------------------------
-  elemental subroutine path_join(apath, bpath, rpath)
-    !intrinsic :: trim, adjustl
-    character(len=*), intent(in)  :: apath
-    character(len=*), intent(in)  :: bpath
-    character(len=*), intent(out) :: rpath
-    !
-    rpath=trim(adjustl(apath))
-    if(path_isabs(bpath))then
-       rpath=trim(adjustl(bpath))
-    else if((trim(rpath)=="").or.endswith(rpath, sep))then
-       rpath=trim(rpath)//trim(adjustl(bpath))
-    else
-       rpath=trim(rpath)//sep//trim(adjustl(bpath))
-    end if
-    return
-  end subroutine path_join
-
-  ! ---------------------------------------------------------
-  subroutine path_expanduser(path, xpath)
-    !intrinsic :: trim, adjustl
-    character(len=*), intent(in)  :: path
-    character(len=*), intent(out) :: xpath
-    !
-    character(len=MAX_PATH_LEN) :: home
-    !
-    PUSH_SUB(path_expanduser)
-    xpath=trim(adjustl(path))
-    if(startswith(path, "~/"))then
-       call loct_getenv("HOME", home)
-       call path_join(trim(adjustl(home)), path(3:), xpath)
-    end if
-    POP_SUB(path_expanduser)
-    return
-  end subroutine path_expanduser
- 
-  ! ---------------------------------------------------------
-  subroutine path_basename(path, name)
-    !intrinsic :: len, trim, adjustl
-    character(len=*), intent(in)  :: path
-    character(len=*), intent(out) :: name
-    !
-    PUSH_SUB(path_basename)
-    call loct_basename(trim(adjustl(path)), name)
-    name=trim(adjustl(name))
-    POP_SUB(path_basename)
-    return
-  end subroutine path_basename
-  
-  ! ---------------------------------------------------------
-  subroutine path_dirname(path, name)
-    !intrinsic :: len, trim, adjustl
-    character(len=*), intent(in)  :: path
-    character(len=*), intent(out) :: name
-    !
-    PUSH_SUB(path_dirname)
-    call loct_dirname(trim(adjustl(path)), name)
-    name=trim(adjustl(name))
-    POP_SUB(path_dirname)
-    return
-  end subroutine path_dirname
-
-  ! ---------------------------------------------------------
-  subroutine path_realpath(path, resolved_path)
-    !intrinsic :: trim, adjustl
-    character(len=*), intent(in)  :: path
-    character(len=*), intent(out) :: resolved_path
-    !
-    character(len=MAX_PATH_LEN) :: xpth
-    !
-    PUSH_SUB(path_realpath)
-    call path_expanduser(trim(adjustl(path)), xpth)
-    call loct_realpath(trim(adjustl(xpth)), resolved_path)
-    resolved_path=trim(adjustl(resolved_path))
-    POP_SUB(path_realpath)
-    return
-  end subroutine path_realpath
-
-  ! ---------------------------------------------------------
-  subroutine path_getcwd(path)
-    !intrinsic :: trim, adjustl
-    character(len=*), intent(out) :: path
-    !
-    PUSH_SUB(path_getcwd)
-    call loct_getcwd(path)
-    path=trim(adjustl(path))
-    POP_SUB(path_getcwd)
-    return
-  end subroutine path_getcwd
-
-end module path_oct_m
-
-!! Local Variables:
-!! mode: f90
-!! End:

src/basic/sort.F90

@@ -28,8 +28,7 @@ module sort_oct_m
 
   private
   public ::                     &
-    sort,                       &
-    matrix_sort
+    sort
 
   ! ------------------------------------------------------------------------------
   !> This is the common interface to a sorting routine.
@@ -57,13 +56,8 @@ module sort_oct_m
     module procedure dsort, isort
     module procedure dshellsort1, zshellsort1, ishellsort1
     module procedure dshellsort2, zshellsort2, ishellsort2
-    module procedure sort_complex
   end interface sort
 
-  interface matrix_sort
-    module procedure dmatrix_sort, zmatrix_sort, imatrix_sort
-  end interface matrix_sort
-
 contains
 
   ! ---------------------------------------------------------
@@ -109,93 +103,6 @@ contains
   end subroutine isort
 
 
-  ! ---------------------------------------------------------
-  !> Sort a complex vector vec(:)+i*Imvec(:) and put the ordering in reorder(:)
-  !! according to the following order:
-  !!
-  !! 1. values with zero imaginary part sorted by increasing real part
-  !! 2. values with negative imaginary part sorted by decreasing imaginary part
-  !! 3. values with positive imaginary part unsorted
-  subroutine sort_complex(vec, Imvec, reorder, imthr)
-    FLOAT,           intent(inout)  :: vec(:)
-    FLOAT,           intent(inout)  :: Imvec(:)
-    integer,         intent(out)    :: reorder(:)
-    FLOAT, optional, intent(in)     :: imthr !< the threshold for zero imaginary part
-
-    integer              :: dim, n0, n1, n2, i
-    integer, allocatable :: table(:),idx0(:)
-    FLOAT,   allocatable :: temp(:),tempI(:)
-    FLOAT                :: imthr_
-
-    PUSH_SUB(sort_complex)
-
-    dim = size(vec, 1)
-    ASSERT(dim == size(Imvec,1) .and. dim == size(reorder,1))
-
-    imthr_ = CNST(1E-6)
-    if(present(imthr)) imthr_ = imthr
-
-    allocate(table(1:dim))
-    allocate(temp(1:dim))
-    allocate(tempI(1:dim))
-
-    tempI = Imvec
-    call sort(tempI,table)
-
-    n0 = 0
-    n1 = 0
-    temp = vec
-    do i = 1, dim
-      if (abs(Imvec(i)) < imthr_) then
-        n0 = n0 + 1 
-      else if (Imvec(i) < -imthr_) then 
-        n1 = n1 + 1
-      end if
-      vec(i)     = temp(table(dim - i + 1))
-      Imvec(i)   = tempI(dim - i + 1)
-      reorder(i) = table(dim - i + 1)
-    end do
-    n2 = dim - n0 - n1 
-
-    temp = vec
-    tempI = Imvec
-    table = reorder
-
-    !first zero img parts
-    if (n0 > 0) then
-      allocate(idx0(1:n0))
-      call sort(temp(n2+1:n2+n0),idx0(:))
-    end if
-
-    do i = 1, n0
-      vec  (i) = temp (n2 + i)
-      Imvec  (i) = tempI(n2 + idx0(i))
-      reorder(i) = table(n2 + idx0(i))
-    end do
-    deallocate(idx0)
-
-    !negative Img parts
-    do i =  1, n1
-      vec    (n0 + i) = temp (n2 + n0 + i)
-      Imvec  (n0 + i) = tempI(n2 + n0 + i)
-      reorder(n0 + i) = table(n2 + n0 + i)
-    end do
-
-    ! positive img parts
-    do i = 1, n2
-      vec    (n0 + n1 + i) = temp (n2 + 1 -i)
-      Imvec  (n0 + n1 + i) = tempI(n2 + 1 -i)
-      reorder(n0 + n1 + i) = table(n2 + 1 -i)
-    end do
-
-    deallocate(tempI)  
-    deallocate(temp)
-    deallocate(table)
-
-    POP_SUB(sort_complex)
-  end subroutine sort_complex
-
-
 #include "undef.F90"
 #include "complex.F90"
 #include "sort_inc.F90"

src/basic/sort_inc.F90

@@ -108,42 +108,6 @@ subroutine X(shellsort2)(a, x)
   POP_SUB(X(shellsort2))
 end subroutine X(shellsort2)
 
-! ---------------------------------------------------------
-!> sort the eigenvectors according to eigenvalues
-!! with increasing absolute value
-subroutine X(matrix_sort)(np, matrix, eigenvals)
-  integer, intent(in)    :: np
-  R_TYPE,  intent(inout) :: matrix(:, :)
-  R_TYPE,  intent(inout) :: eigenvals(:)
-
-  integer              :: i
-  R_TYPE, allocatable  :: unsorted_matrix(:, :), unsorted_eigenvals(:)
-  FLOAT, allocatable   :: abs_e(:)
-  integer, allocatable :: index(:)
-
-  PUSH_SUB(X(matrix_sort))
-
-  allocate( abs_e(1:np) )
-  allocate( index(1:np) )
-  allocate( unsorted_matrix(1:np, 1:np) )
-  allocate( unsorted_eigenvals(1:np) )
-
-  unsorted_matrix(:, :) = matrix(:, :)
-  unsorted_eigenvals(:) = eigenvals(:)
-  abs_e(:) = abs(unsorted_eigenvals(:))
-  call sort(abs_e, index)
-  do i=1, np
-    eigenvals(i) = unsorted_eigenvals(index(i))
-    matrix(:, i) = unsorted_matrix(:, index(i))
-  end do
-  deallocate(abs_e)
-  deallocate(index)
-  deallocate(unsorted_matrix)
-  deallocate(unsorted_eigenvals)
-
-  POP_SUB(X(matrix_sort))
-end subroutine X(matrix_sort)
-
 
 !! Local Variables:
 !! mode: f90

src/basic/string.F90

@@ -27,8 +27,6 @@ module string_oct_m
 
   private
   public ::          &
-    upcase,          &
-    lowcase,         &
     compact,         &
     add_last_slash,  &
     str_trim,        &
@@ -38,40 +36,6 @@ module string_oct_m
 
 contains
 
-  ! ---------------------------------------------------------
-  !> Upcases a string
-  !! \date 15-OCT-2000: First version
-  !! \author Fernando Nogueira
-  subroutine upcase(str)
-    character(len=*), intent(inout) :: str
-
-    integer :: i, s
-
-    do i = 1, len(str)
-      s = iachar(str(i:i))
-      if((s<=122) .and. (s>=97)) s = s - 32
-      str(i:i) = achar(s)
-    end do
-
-  end subroutine upcase
-
-  ! ---------------------------------------------------------
-  !> Lowcases a string
-  !! \date 15-OCT-2000: First version
-  !! \author Fernando Nogueira
-  subroutine  lowcase(str)
-    character(len=*), intent(inout) :: str
-
-    integer :: i, s
-
-    do i = 1, len(str)
-      s = iachar(str(i:i))
-      if ((s<=90) .and. (s>=65)) s = s + 32
-      str(i:i) = achar(s)
-    end do
-
-  end subroutine lowcase
-
   ! ---------------------------------------------------------
   !> Removes all spaces from a string
   !! \date 15-OCT-2000: First version