[gentoo-commits] proj/sci:master commit in: sci-physics/abinit/files/, sci-physics/abinit/

[Dongxu Li]

commit:     e0994c98cd887f861c2e5ffea80c84aef545dc05
Author:     Dongxu Li <dongxuli2011 <AT> gmail <DOT> com>
AuthorDate: Wed Apr 27 16:30:58 2011 +0000
Commit:     Dongxu Li <dongxuli2011 <AT> gmail <DOT> com>
CommitDate: Wed Apr 27 16:30:58 2011 +0000
URL:        http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=e0994c98

sci-physics/abinit: Removed old versions

---
 sci-physics/abinit/abinit-6.4.2.ebuild             |  217 --
 sci-physics/abinit/abinit-6.4.3.ebuild             |  218 --
 sci-physics/abinit/abinit-6.6.1.ebuild             |  209 --
 sci-physics/abinit/files/6.0.3-libxc-flags.patch   |   29 -
 .../files/6.2.2-configure-fortran-calls.patch      |   26 -
 sci-physics/abinit/files/6.2.2-long-message.patch  |   23 -
 .../abinit/files/6.2.2-non-plugin-libs.patch       |  260 --
 sci-physics/abinit/files/6.4.2-openmp.patch        | 3096 --------------------
 8 files changed, 0 insertions(+), 4078 deletions(-)

diff --git a/sci-physics/abinit/abinit-6.4.2.ebuild b/sci-physics/abinit/abinit-6.4.2.ebuild
deleted file mode 100644
index ac9a31e..0000000
--- a/sci-physics/abinit/abinit-6.4.2.ebuild
+++ /dev/null
@@ -1,217 +0,0 @@
-# Copyright 1999-2011 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI="3"
-
-inherit autotools eutils multilib toolchain-funcs
-
-DESCRIPTION="Find total energy, charge density and electronic structure using density functional theory"
-HOMEPAGE="http://www.abinit.org/"
-SRC_URI="http://ftp.abinit.org/${P}.tar.gz"
-
-LICENSE="GPL-2"
-SLOT="0"
-KEYWORDS="~amd64 ~ppc ~x86"
-IUSE="cuda -debug +fftw +fox gsl +hdf5 mpi +netcdf python -smp +threads -test -vdwxc"
-
-RDEPEND="=sci-libs/bigdft-1.2.0.2
-	sci-libs/etsf_io
-	=sci-libs/libxc-1.0[fortran]
-	fox? ( sci-libs/fox[dom,sax,wcml,wxml] )
-	netcdf? (
-		sci-libs/netcdf[fortran]
-		hdf5? (
-		      sci-libs/netcdf[fortran,hdf5]
-		      )
-		)
-	hdf5? ( sci-libs/hdf5[fortran] )
-	sci-libs/wannier90
-	virtual/blas
-	virtual/lapack
-	gsl? ( sci-libs/gsl )
-	fftw? (
-		sci-libs/fftw:2.1
-		threads? ( sci-libs/fftw:2.1[threads] )
-		)
-	mpi? ( virtual/mpi )
-	python? ( dev-python/numpy )
-	cuda? ( dev-util/nvidia-cuda-sdk )"
-DEPEND="${RDEPEND}
-	dev-util/pkgconfig
-	dev-perl/Text-Markdown"
-
-WANT_AUTOCONF="latest"
-WANT_AUTOMAKE="latest"
-
-S=${WORKDIR}/${P%[a-z]}
-
-pkg_setup() {
-	# Doesn't compile with gcc-4.0, only >=4.1
-	if [[ $(tc-getFC) == *gfortran ]]; then
-		if [[ $(gcc-major-version) -eq 4 ]] \
-			&& [[ $(gcc-minor-version) -lt 1  ]]; then
-				die "Requires gcc-4.1 or newer"
-		fi
-	fi
-}
-
-src_prepare() {
-	epatch "${FILESDIR}"/6.2.2-change-default-directories.patch
-	epatch "${FILESDIR}"/6.2.2-configure-fortran-calls.patch
-	epatch "${FILESDIR}"/6.0.3-fftw.patch
-	epatch "${FILESDIR}"/6.2.2-non-plugin-libs.patch
-	epatch "${FILESDIR}"/6.4.2-openmp.patch
-# To compile against libxc-1.0 or the current SVN HEAD:
-	epatch "${FILESDIR}"/6.0.3-libxc-flags.patch
-	eautoreconf
-	find "${S}" -type f -exec grep -q -- '-llibxc' {} \; \
-		-exec sed -i -e's/-llibxc/-lxc/g' {} \;
-}
-
-src_configure() {
-	local libs="-L/usr/$(get_libdir)"
-	local modules="-I/usr/$(get_libdir)/finclude"
-	local FoX_libs="${libs} -lFoX_dom -lFoX_sax -lFoX_wcml -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys"
-	local trio_flavor="etsf"
-	use fox && trio_flavor="${trio_flavor}+fox"
-	use hdf5 && trio_flavor="${trio_flavor}+hdf"
-	use netcdf && trio_flavor="${trio_flavor}+netcdf"
-	local netcdff_libs="-lnetcdff"
-	use hdf5 && netcdff_libs="${netcdff_libs} -lhdf5_fortran"
-	local trio_libs="-letsf_io -letsf_io_low_level -letsf_io_utils"
-	use fox && trio_libs="${trio_libs} ${FoX_libs}"
-	use netcdf && trio_libs="${trio_libs} $(pkg-config --libs netcdf) -lnetcdff"
-	use hdf5 && trio_libs="${trio_libs} -lhdf5_fortran"
-	local fft_flavor="fftw2"
-	local fft_libs="-L/usr/lib"
-	if use threads; then
-		fft_libs="${fft_libs} -lfftw_threads"
-		fft_flavor="fftw2-threads"
-	fi
-	fft_libs="${fft_libs} -lfftw -lrt -lm"
-	if use mpi; then
-		MY_FC="mpif90"
-		MY_CC="mpicc"
-		MY_CXX="mpic++"
-	else
-		MY_FC="$(tc-getFC)"
-		MY_CC="$(tc-getCC)"
-		MY_CXX="$(tc-getCXX)"
-	fi
-	if use smp; then
-		MY_FC="${MY_FC} -fopenmp"
-		MY_CC="${MY_CC} -fopenmp"
-		MY_CXX="${MY_CXX} -fopenmp"
-	fi
-	MARKDOWN=Markdown.pl econf \
-		$(use_enable debug debug enhanced) \
-		$(use_enable mpi) \
-		$(use_enable mpi mpi-io) \
-		$(use_enable smp) \
-		$(use_enable fox) \
-		$(use_enable gsl math) \
-		$(use_enable fftw fft) \
-		$(use_enable vdwxc) \
-		$(use_enable cuda gpu) \
-		"$(use cuda && echo "--with-gpu-flavor=cuda-single")" \
-		"$(use cuda && echo "--with-gpu-prefix=/opt/cuda/")" \
-		"$(use gsl && echo "--with-math-flavor=gsl")" \
-		"$(use gsl && echo "--with-math-includes=$(pkg-config --cflags gsl)")" \
-		"$(use gsl && echo "--with-math-libs=$(pkg-config --libs gsl)")" \
-		--enable-linalg \
-		--enable-trio \
-		--enable-etsf-io \
-		--enable-dft \
-		--with-linalg-flavor="atlas" \
-		--with-linalg-libs="$(pkg-config --libs lapack)" \
-		--with-trio-flavor="${trio_flavor}" \
-		"$(use netcdf && echo "--with-netcdf-includes=-I/usr/include")" \
-		"$(use netcdf && echo "--with-netcdf-libs=$(pkg-config --libs netcdf) ${netcdff_libs}")" \
-		"$(use fox && echo "--with-fox-includes=${modules}")" \
-		"$(use fox && echo "--with-fox-libs=${FoX_libs}")" \
-		--with-etsf-io-includes="${modules}" \
-		--with-etsf-io-libs="${libs} -letsf_io -letsf_io_low_level -letsf_io_utils" \
-		--with-trio-includes="-I/usr/include ${modules}" \
-		--with-trio-libs="${trio_libs}" \
-		--with-dft-flavor="libxc+bigdft+wannier90" \
-		--with-libxc-includes="${modules}" \
-		--with-libxc-libs="${libs} -lxc" \
-		--with-bigdft-includes="${modules}" \
-		--with-bigdft-libs="${libs} -lpoissonsolver -lbigdft" \
-		--with-wannier90="/usr/bin/wannier90.x" \
-		--with-wannier90-includes="${modules}" \
-		--with-wannier90-libs="${libs} -lwannier $(pkg-config --libs lapack)" \
-		--with-dft-includes="${modules}" \
-		--with-dft-libs="${libs} -lwannier -lpoissonsolver -lbigdft -lxc $(pkg-config --libs lapack)" \
-		"$(use fftw && echo "--with-fft-flavor=${fft_flavor}")" \
-		"$(use fftw && echo "--with-fft-includes=-I/usr/include")" \
-		"$(use fftw && echo "--with-fft-libs=${fft_libs}")" \
-		--with-timer-flavor="abinit" \
-		FC="${MY_FC}" \
-		CC="${MY_CC}" \
-		CXX="${MY_CXX}" \
-		LD="$(tc-getLD)" \
-		FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} ${modules} -I/usr/include"
-}
-
-src_compile() {
-#	if use mpi; then
-#		emake multi || die
-#	else
-		emake || die
-#	fi
-}
-
-src_test() {
-	einfo "The tests take quite a while, on the order of 1-2 hours"
-	einfo "on an Intel Penryn (2.5 GHz)."
-	cd "${S}"/tests
-	emake tests_min
-	emake tests_paw
-	emake tests_gw
-	emake tests_gw_paw
-	emake tests tdft
-	emake tests_bench
-
-	local REPORT
-	for REPORT in $(find . -name report); do
-		REPORT=${REPORT#*/}
-		elog "Parameters and unusual results for ${REPORT%%/*} tests"
-		echo "Parameters and unusual results for ${REPORT%%/*} tests" >>tests_summary.txt
-		while read line; do
-			elog "${line}"
-			echo "${line}" >>tests_summary.txt
-		done \
-			< <(grep -v -e succeeded -e passed ${REPORT})
-	done
-
-	local testdir
-	find . -name ",,test*" -print | \
-		while read testdir; do
-			if [ -e summary_tests.tar ]; then
-				tar rvf summary_tests.tar ${testdir}
-			else tar cvf summary_tests.tar ${testdir}
-			fi
-		done
-
-	elog "The full test results will be installed as summary_tests.tar.bz2."
-	elog "Also a concise report tests_summary.txt is installed."
-}
-
-src_install() {
-	emake DESTDIR="${D}" install || die "make install failed"
-
-	if use test; then
-		dodoc tests/tests_summary.txt || ewarn "Copying tests summary failed"
-		dodoc tests/summary_tests.tar || ewarn "Copying tests results failed"
-	fi
-
-	dodoc KNOWN_PROBLEMS README || die "Copying doc files failed"
-}
-
-pkg_postinst() {
-	if use test; then
-		elog "The full test results will be installed as summary_tests.tar.bz2."
-		elog "Also a concise report tests_summary.txt is installed."
-	fi
-}

diff --git a/sci-physics/abinit/abinit-6.4.3.ebuild b/sci-physics/abinit/abinit-6.4.3.ebuild
deleted file mode 100644
index 7090336..0000000
--- a/sci-physics/abinit/abinit-6.4.3.ebuild
+++ /dev/null
@@ -1,218 +0,0 @@
-# Copyright 1999-2011 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI="3"
-
-inherit autotools eutils multilib toolchain-funcs
-
-DESCRIPTION="Find total energy, charge density and electronic structure using density functional theory"
-HOMEPAGE="http://www.abinit.org/"
-SRC_URI="http://ftp.abinit.org/${P}.tar.gz"
-
-LICENSE="GPL-2"
-SLOT="0"
-KEYWORDS="~amd64 ~ppc ~x86"
-IUSE="cuda -debug +fftw +fox gsl +hdf5 mpi +netcdf python -smp +threads -test -vdwxc"
-
-RDEPEND="=sci-libs/bigdft-1.2.0.2
-	sci-libs/etsf_io
-	=sci-libs/libxc-1.0[fortran]
-	fox? ( sci-libs/fox[dom,sax,wcml,wxml] )
-	netcdf? (
-		sci-libs/netcdf[fortran]
-		hdf5? (
-		      sci-libs/netcdf[fortran,hdf5]
-		      )
-		)
-	hdf5? ( sci-libs/hdf5[fortran] )
-	sci-libs/wannier90
-	virtual/blas
-	virtual/lapack
-	gsl? ( sci-libs/gsl )
-	fftw? (
-		sci-libs/fftw:2.1
-		threads? ( sci-libs/fftw:2.1[threads] )
-		)
-	mpi? ( virtual/mpi )
-	python? ( dev-python/numpy )
-	cuda? ( dev-util/nvidia-cuda-sdk )"
-DEPEND="${RDEPEND}
-	dev-util/pkgconfig
-	dev-perl/Text-Markdown"
-
-WANT_AUTOCONF="latest"
-WANT_AUTOMAKE="latest"
-
-S=${WORKDIR}/${P%[a-z]}
-
-pkg_setup() {
-	# Doesn't compile with gcc-4.0, only >=4.1
-	if [[ $(tc-getFC) == *gfortran ]]; then
-		if [[ $(gcc-major-version) -eq 4 ]] \
-			&& [[ $(gcc-minor-version) -lt 1  ]]; then
-				die "Requires gcc-4.1 or newer"
-		fi
-	fi
-}
-
-src_prepare() {
-	epatch "${FILESDIR}"/6.2.2-change-default-directories.patch
-	epatch "${FILESDIR}"/6.2.2-configure-fortran-calls.patch
-	epatch "${FILESDIR}"/6.0.3-fftw.patch
-	epatch "${FILESDIR}"/6.2.2-non-plugin-libs.patch
-	epatch "${FILESDIR}"/6.4.2-openmp.patch
-# To compile against libxc-1.0 or the current SVN HEAD:
-	epatch "${FILESDIR}"/6.0.3-libxc-flags.patch
-	eautoreconf
-	find "${S}" -type f -exec grep -q -- '-llibxc' {} \; \
-		-exec sed -i -e's/-llibxc/-lxc/g' {} \;
-}
-
-src_configure() {
-	local libs="-L/usr/$(get_libdir)"
-	local modules="-I/usr/$(get_libdir)/finclude"
-	local FoX_libs="${libs} -lFoX_dom -lFoX_sax -lFoX_wcml -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys"
-	local trio_flavor="etsf"
-	use fox && trio_flavor="${trio_flavor}+fox"
-	use hdf5 && trio_flavor="${trio_flavor}+hdf"
-	use netcdf && trio_flavor="${trio_flavor}+netcdf"
-	local netcdff_libs="-lnetcdff"
-	use hdf5 && netcdff_libs="${netcdff_libs} -lhdf5_fortran"
-	local trio_libs="-letsf_io -letsf_io_low_level -letsf_io_utils"
-	use fox && trio_libs="${trio_libs} ${FoX_libs}"
-	use netcdf && trio_libs="${trio_libs} $(pkg-config --libs netcdf) -lnetcdff"
-	use hdf5 && trio_libs="${trio_libs} -lhdf5_fortran"
-	local fft_flavor="fftw2"
-	local fft_libs="-L/usr/lib"
-	if use threads; then
-		fft_libs="${fft_libs} -lfftw_threads"
-		fft_flavor="fftw2-threads"
-	fi
-	fft_libs="${fft_libs} -lfftw -lrt -lm"
-	if use mpi; then
-		MY_FC="mpif90"
-		MY_CC="mpicc"
-		MY_CXX="mpic++"
-	else
-		MY_FC="$(tc-getFC)"
-		MY_CC="$(tc-getCC)"
-		MY_CXX="$(tc-getCXX)"
-	fi
-	if use smp; then
-		MY_FC="${MY_FC} -fopenmp"
-		MY_CC="${MY_CC} -fopenmp"
-		MY_CXX="${MY_CXX} -fopenmp"
-	fi
-	MARKDOWN=Markdown.pl econf \
-		$(use_enable debug debug enhanced) \
-		$(use_enable mpi) \
-		$(use_enable mpi mpi-io) \
-		$(use_enable smp) \
-		$(use_enable fox) \
-		$(use_enable gsl math) \
-		$(use_enable fftw fft) \
-		$(use_enable vdwxc) \
-		$(use_enable cuda gpu) \
-		"$(use cuda && echo "--with-gpu-flavor=cuda-single")" \
-		"$(use cuda && echo "--with-gpu-prefix=/opt/cuda/")" \
-		"$(use gsl && echo "--with-math-flavor=gsl")" \
-		"$(use gsl && echo "--with-math-includes=$(pkg-config --cflags gsl)")" \
-		"$(use gsl && echo "--with-math-libs=$(pkg-config --libs gsl)")" \
-		--enable-linalg \
-		--enable-trio \
-		--enable-etsf-io \
-		--enable-dft \
-		--with-linalg-flavor="atlas" \
-		--with-linalg-libs="$(pkg-config --libs lapack)" \
-		--with-trio-flavor="${trio_flavor}" \
-		"$(use netcdf && echo "--with-netcdf-includes=-I/usr/include")" \
-		"$(use netcdf && echo "--with-netcdf-libs=$(pkg-config --libs netcdf) ${netcdff_libs}")" \
-		"$(use fox && echo "--with-fox-includes=${modules}")" \
-		"$(use fox && echo "--with-fox-libs=${FoX_libs}")" \
-		--with-etsf-io-includes="${modules}" \
-		--with-etsf-io-libs="${libs} -letsf_io -letsf_io_low_level -letsf_io_utils" \
-		--with-trio-includes="-I/usr/include ${modules}" \
-		--with-trio-libs="${trio_libs}" \
-		--with-dft-flavor="libxc+bigdft+wannier90" \
-		--with-libxc-includes="${modules}" \
-		--with-libxc-libs="${libs} -lxc" \
-		--with-bigdft-includes="${modules}" \
-		--with-bigdft-libs="${libs} -lpoissonsolver -lbigdft" \
-		--with-wannier90="/usr/bin/wannier90.x" \
-		--with-wannier90-includes="${modules}" \
-		--with-wannier90-libs="${libs} -lwannier $(pkg-config --libs lapack)" \
-		--with-dft-includes="${modules}" \
-		--with-dft-libs="${libs} -lwannier -lpoissonsolver -lbigdft -lxc $(pkg-config --libs lapack)" \
-		"$(use fftw && echo "--with-fft-flavor=${fft_flavor}")" \
-		"$(use fftw && echo "--with-fft-includes=-I/usr/include")" \
-		"$(use fftw && echo "--with-fft-libs=${fft_libs}")" \
-		--with-timer-flavor="abinit" \
-		FC="${MY_FC}" \
-		CC="${MY_CC}" \
-		CXX="${MY_CXX}" \
-		LD="$(tc-getLD)" \
-		FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} ${modules} -I/usr/include"
-}
-
-src_compile() {
-#	if use mpi; then
-#		emake multi || die
-#	else
-		emake || die
-#	fi
-}
-
-src_test() {
-	einfo "The tests take quite a while, on the order of 1-2 hours"
-	einfo "on an Intel Penryn (2.5 GHz)."
-	cd "${S}"/tests
-	emake tests_min || ewarn "Minimal tests failed"
-	emake tests_paw || ewarn "PAW tests failed"
-	emake tests_gw || ewarn "GW tests failed"
-	emake tests_gw_paw || ewarn "GW-PAW tests failed"
-	emake tests tdft || ewarn "TDFT tests failed"
-	emake tests_bench || ewarn "Benchmarks failed"
-
-	local REPORT
-	for REPORT in $(find . -name report); do
-		REPORT=${REPORT#*/}
-		elog "Parameters and unusual results for ${REPORT%%/*} tests"
-		echo "Parameters and unusual results for ${REPORT%%/*} tests" >>tests_summary.txt
-		while read line; do
-			elog "${line}"
-			echo "${line}" >>tests_summary.txt
-		done \
-			< <(grep -v -e succeeded -e passed ${REPORT})
-	done
-
-	local testdir
-	find . -name "tmp-test*" -print | \
-		while read testdir; do
-			if [ -e summary_of_tests.tar ]; then
-				tar rvf summary_of_tests.tar ${testdir}
-			else tar cvf summary_of_tests.tar ${testdir}
-			fi
-		done
-
-	elog "The full test results will be installed as summary_of_tests.tar.bz2."
-	elog "Also a concise report tests_summary.txt is installed."
-}
-
-src_install() {
-	emake DESTDIR="${D}" install || die "make install failed"
-
-	if use test; then
-		dodoc tests/tests_summary.txt || ewarn "Copying tests summary failed"
-		dodoc tests/summary_tests.tar || ewarn "Copying tests results failed"
-		dodoc tests/summary_of_tests.tar || ewarn "Copying tests results failed"
-	fi
-
-	dodoc KNOWN_PROBLEMS README || die "Copying doc files failed"
-}
-
-pkg_postinst() {
-	if use test; then
-		elog "The full test results will be installed as summary_tests.tar.bz2."
-		elog "Also a concise report tests_summary.txt is installed."
-	fi
-}

diff --git a/sci-physics/abinit/abinit-6.6.1.ebuild b/sci-physics/abinit/abinit-6.6.1.ebuild
deleted file mode 100644
index ed5651f..0000000
--- a/sci-physics/abinit/abinit-6.6.1.ebuild
+++ /dev/null
@@ -1,209 +0,0 @@
-# Copyright 1999-2011 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI="3"
-
-inherit autotools eutils multilib toolchain-funcs
-
-DESCRIPTION="Find total energy, charge density and electronic structure using density functional theory"
-HOMEPAGE="http://www.abinit.org/"
-SRC_URI="http://ftp.abinit.org/${P}.tar.gz"
-
-LICENSE="GPL-2"
-SLOT="0"
-KEYWORDS="~amd64 ~ppc ~x86"
-IUSE="cuda -debug +fftw +fox gsl +hdf5 mpi +netcdf python -smp +threads -test -vdwxc"
-
-RDEPEND="=sci-libs/bigdft-1.2.0.2
-	sci-libs/etsf_io
-	=sci-libs/libxc-1.0[fortran]
-	sci-physics/atompaw[libxc]
-	fox? ( sci-libs/fox[dom,sax,wcml,wxml] )
-	netcdf? (
-		sci-libs/netcdf[fortran]
-		hdf5? (
-		      sci-libs/netcdf[fortran,hdf5]
-		      )
-		)
-	hdf5? ( sci-libs/hdf5[fortran] )
-	sci-libs/wannier90
-	virtual/blas
-	virtual/lapack
-	gsl? ( sci-libs/gsl )
-	fftw? (
-		sci-libs/fftw:3.0
-		threads? ( sci-libs/fftw:3.0[threads] )
-		)
-	mpi? ( virtual/mpi )
-	python? ( dev-python/numpy )
-	cuda? ( dev-util/nvidia-cuda-sdk )"
-DEPEND="${RDEPEND}
-	dev-util/pkgconfig
-	dev-perl/Text-Markdown"
-
-WANT_AUTOCONF="latest"
-WANT_AUTOMAKE="latest"
-
-S=${WORKDIR}/${P%[a-z]}
-
-pkg_setup() {
-	# Doesn't compile with gcc-4.0, only >=4.1
-	if [[ $(tc-getFC) == *gfortran ]]; then
-		if [[ $(gcc-major-version) -eq 4 ]] \
-			&& [[ $(gcc-minor-version) -lt 1  ]]; then
-				die "Requires gcc-4.1 or newer"
-		fi
-	fi
-	if use smp; then
-		ewarn "OpenMP support mostly broken. Apparently some developers \
-			have used OpenMP semaphors !$ as comment delimiters. Not yet solved \
-			upstream, patch incomplete."
-		if use mpi && has_version sys-cluster/openmpi; then
-			ewarn "Combined with openMPI, OpenMP support is especially likely to crash."
-		fi
-	fi
-}
-
-src_prepare() {
-	epatch "${FILESDIR}"/6.2.2-change-default-directories.patch
-	epatch "${FILESDIR}"/6.0.3-fftw.patch
-	epatch "${FILESDIR}"/6.6.1-openmp.patch
-	eautoreconf
-}
-
-src_configure() {
-	local libs="-L/usr/$(get_libdir)"
-	local modules="-I/usr/$(get_libdir)/finclude"
-	local FoX_libs="${libs} -lFoX_dom -lFoX_sax -lFoX_wcml -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys"
-	local trio_flavor="etsf_io"
-	use fox && trio_flavor="${trio_flavor}+fox"
-	use netcdf && trio_flavor="${trio_flavor}+netcdf"
-	local netcdff_libs="-lnetcdff"
-	use hdf5 && netcdff_libs="${netcdff_libs} -lhdf5_fortran"
-	local fft_flavor="fftw3"
-	local fft_libs="-lfftw3"
-		fft_libs="${fft_libs} $(pkg-config --libs fftw3)"
-	#fft_flavor="fftw3-threads" doesn't build for me
-	#if use threads; then
-	#		fft_libs="${fft_libs} $(pkg-config --libs fftw3_threads)"
-	#		fft_flavor="fftw3-threads"
-	#else
-	#		fft_libs="${fft_libs} $(pkg-config --libs fftw3)"
-	#fi
-	if use mpi; then
-		MY_FC="mpif90"
-		MY_CC="mpicc"
-		MY_CXX="mpic++"
-	else
-		MY_FC="$(tc-getFC)"
-		MY_CC="$(tc-getCC)"
-		MY_CXX="$(tc-getCXX)"
-	fi
-	if use smp; then
-		MY_FC="${MY_FC} -fopenmp"
-		MY_CC="${MY_CC} -fopenmp"
-		MY_CXX="${MY_CXX} -fopenmp"
-	fi
-	#enable bindings for ab6 header and libraries
-	# --enable-bindings
-	#--with-fc-version=f90 --enable-bindings \
-	MARKDOWN=Markdown.pl econf \
-		$(use_enable debug debug enhanced) \
-		$(use_enable mpi) \
-		$(use_enable mpi mpi-io) \
-		$(use_enable smp) \
-		$(use_enable vdwxc) \
-		$(use_enable cuda gpu) \
-		"$(use cuda && echo "--with-gpu-flavor=cuda-single")" \
-		"$(use cuda && echo "--with-gpu-prefix=/opt/cuda/")" \
-		"$(use gsl && echo "--with-math-flavor=gsl")" \
-		"$(use gsl && echo "--with-math-incs=$(pkg-config --cflags gsl)")" \
-		"$(use gsl && echo "--with-math-libs=$(pkg-config --libs gsl)")" \
-		--with-linalg-flavor="atlas" \
-		--with-linalg-libs="$(pkg-config --libs lapack)" \
-		--with-trio-flavor="${trio_flavor}" \
-		"$(use netcdf && echo "--with-netcdf-incs=-I/usr/include")" \
-		"$(use netcdf && echo "--with-netcdf-libs=$(pkg-config --libs netcdf) ${netcdff_libs}")" \
-		"$(use fox && echo "--with-fox-incs=${modules}")" \
-		"$(use fox && echo "--with-fox-libs=${FoX_libs}")" \
-		--with-etsf-io-incs="${modules}" \
-		--with-etsf-io-libs="${libs} -letsf_io -letsf_io_utils -letsf_io_low_level" \
-		--with-dft-flavor="libxc+bigdft+atompaw+wannier90" \
-		--with-libxc-incs="${modules}" \
-		--with-libxc-libs="${libs} -lxc" \
-		--with-bigdft-incs="${modules}" \
-		--with-bigdft-libs="${libs} -lpoissonsolver -lbigdft" \
-		--with-atompaw-incs="${modules}" \
-		--with-atompaw-libs="${libs} -latompaw" \
-		--with-wannier90-bins="/usr/bin" \
-		--with-wannier90-incs="${modules}" \
-		--with-wannier90-libs="${libs} -lwannier $(pkg-config --libs lapack)" \
-		"$(use fftw && echo "--with-fft-flavor=${fft_flavor}")" \
-		"$(use fftw && echo "--with-fft-incs=-I/usr/include")" \
-		"$(use fftw && echo "--with-fft-libs=${fft_libs}")" \
-		--with-timer-flavor="abinit" \
-		FC="${MY_FC}" \
-		CC="${MY_CC}" \
-		CXX="${MY_CXX}" \
-		LD="$(tc-getLD)" \
-		FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} ${modules} -I/usr/include"
-}
-
-src_compile() {
-	emake || die
-}
-
-src_test() {
-	einfo "The tests take quite a while, on the order of 1-2 hours"
-	einfo "on an Intel Penryn (2.5 GHz)."
-	cd "${S}"/tests
-	emake tests_min || ewarn "Minimal tests failed"
-	emake tests_paw || ewarn "PAW tests failed"
-	emake tests_gw || ewarn "GW tests failed"
-	emake tests_gw_paw || ewarn "GW-PAW tests failed"
-	emake tests tdft || ewarn "TDFT tests failed"
-	emake tests_bench || ewarn "Benchmarks failed"
-
-	local REPORT
-	for REPORT in $(find . -name report); do
-		REPORT=${REPORT#*/}
-		elog "Parameters and unusual results for ${REPORT%%/*} tests"
-		echo "Parameters and unusual results for ${REPORT%%/*} tests" >>tests_summary.txt
-		while read line; do
-			elog "${line}"
-			echo "${line}" >>tests_summary.txt
-		done \
-			< <(grep -v -e succeeded -e passed ${REPORT})
-	done
-
-	local testdir
-	find . -name "tmp-test*" -print | \
-		while read testdir; do
-			if [ -e summary_of_tests.tar ]; then
-				tar rvf summary_of_tests.tar ${testdir}
-			else tar cvf summary_of_tests.tar ${testdir}
-			fi
-		done
-
-	elog "The full test results will be installed as summary_of_tests.tar.bz2."
-	elog "Also a concise report tests_summary.txt is installed."
-}
-
-src_install() {
-	emake DESTDIR="${D}" install || die "make install failed"
-
-	if use test; then
-		dodoc tests/tests_summary.txt || ewarn "Copying tests summary failed"
-		dodoc tests/summary_tests.tar || ewarn "Copying tests results failed"
-		dodoc tests/summary_of_tests.tar || ewarn "Copying tests results failed"
-	fi
-
-	dodoc KNOWN_PROBLEMS README || die "Copying doc files failed"
-}
-
-pkg_postinst() {
-	if use test; then
-		elog "The full test results will be installed as summary_tests.tar.bz2."
-		elog "Also a concise report tests_summary.txt is installed."
-	fi
-}

diff --git a/sci-physics/abinit/files/6.0.3-libxc-flags.patch b/sci-physics/abinit/files/6.0.3-libxc-flags.patch
deleted file mode 100644
index d93642f..0000000
--- a/sci-physics/abinit/files/6.0.3-libxc-flags.patch
+++ /dev/null
@@ -1,29 +0,0 @@
-diff -Naur tmp-old/src/56_xc/m_libxc_functionals.F90 tmp-new/src/56_xc/m_libxc_functionals.F90
---- src/56_xc/m_libxc_functionals.F90	2010-04-02 18:35:00.000000000 +0000
-+++ src/56_xc/m_libxc_functionals.F90	2010-04-07 15:06:14.000000000 +0000
-@@ -363,14 +363,14 @@
-         if (funcs(i)%id == 0) cycle
- 
-         !Get the potential (and possibly the energy)
--        if (iand(xc_f90_info_provides(funcs(i)%info), XC_PROVIDES_EXC) .ne. 0) then
-+        if (iand(xc_f90_info_flags(funcs(i)%info), XC_FLAGS_HAVE_EXC) .ne. 0) then
-           select case (funcs(i)%family)
-           case (XC_FAMILY_LDA)
-             call xc_f90_lda_exc_vxc(funcs(i)%conf,1,rhotmp(1),exctmp,vxctmp(1))
-           case (XC_FAMILY_GGA)
-             call xc_f90_gga_exc_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),exctmp,vxctmp(1),vsigma(1))
-           case (XC_FAMILY_MGGA)
--            call xc_f90_mgga_exc_vxc(funcs(i)%conf,rhotmp(1),sigma(1),lrhotmp(1),&
-+            call xc_f90_mgga_exc_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),lrhotmp(1),&
-                         tautmp(1),exctmp,vxctmp(1),vsigma(1),vxclrhotmp(1),vxctautmp(1))
- !            write(message, '(7a)' )ch10,&
- !                 &    ' libxc_functionals_init : ERROR -',ch10,&
-@@ -388,7 +388,7 @@
-           case (XC_FAMILY_GGA)
-             call xc_f90_gga_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),vxctmp(1),vsigma(1))
-           case (XC_FAMILY_MGGA)
--            call xc_f90_mgga_vxc(funcs(i)%conf,rhotmp(1),sigma(1),lrhotmp(1),&
-+            call xc_f90_mgga_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),lrhotmp(1),&
-                         tautmp(1),vxctmp(1),vsigma(1),vxclrhotmp(1),vxctautmp(1))
-           end select
-         end if

diff --git a/sci-physics/abinit/files/6.2.2-configure-fortran-calls.patch b/sci-physics/abinit/files/6.2.2-configure-fortran-calls.patch
deleted file mode 100644
index 9ed3469..0000000
--- a/sci-physics/abinit/files/6.2.2-configure-fortran-calls.patch
+++ /dev/null
@@ -1,26 +0,0 @@
-diff -Naur abinit-6.2.2_orig/config/m4/conn-trio.m4 abinit-6.2.2/config/m4/conn-trio.m4
---- config/m4/conn-trio.m4	2010-08-07 04:31:29.000000000 +0000
-+++ config/m4/conn-trio.m4	2010-08-11 15:03:20.000000000 +0000
-@@ -183,6 +183,10 @@
-     AC_MSG_CHECKING([whether the specified HDF library works])
-     AC_LINK_IFELSE([AC_LANG_PROGRAM([],
-       [[
--        call h5fcreate_f
-+        use hdf5
-+        character (len = 42) :: filename
-+        integer :: mode, hferr
-+        integer(hid_t) :: hfid
-+        call h5fcreate_f(filename, mode, hfid, hferr)
-       ]])], [abi_trio_hdf_has_libs="yes"], [abi_trio_hdf_has_libs="no"])
-     AC_MSG_RESULT([${abi_trio_hdf_has_libs}])
-@@ -250,7 +251,9 @@
-     AC_LINK_IFELSE([AC_LANG_PROGRAM([],
-       [[
-         use netcdf
--        call nf90_open
-+        character (len = 42) :: filename
-+        integer :: status, mode, ncid
-+        status=nf90_open(filename, mode, ncid)
-       ]])], [abi_trio_netcdf_has_libs="yes"], [abi_trio_netcdf_has_libs="no"])
-     AC_MSG_RESULT([${abi_trio_netcdf_has_libs}])
-   fi

diff --git a/sci-physics/abinit/files/6.2.2-long-message.patch b/sci-physics/abinit/files/6.2.2-long-message.patch
deleted file mode 100644
index 20965c7..0000000
--- a/sci-physics/abinit/files/6.2.2-long-message.patch
+++ /dev/null
@@ -1,23 +0,0 @@
-diff -Naur abinit-6.2.2_orig/src/66_paw/indgrid.F90 abinit-6.2.2/src/66_paw/indgrid.F90
---- src/66_paw/indgrid.F90	2010-08-07 04:31:29.000000000 +0000
-+++ src/66_paw/indgrid.F90	2010-08-11 17:16:01.000000000 +0000
-@@ -62,6 +62,7 @@
- !arrays
-  integer :: id(3)
-  integer,allocatable :: gc(:,:),gf(:,:)
-+ character(len=500) :: msg
- 
- ! *************************************************************************
- !
-@@ -117,7 +118,10 @@
- !Check coatofin to make sure there are no zeros!
-  do ii=1,ubound(coatofin,1)
-    if (coatofin(ii)==0) then
--     MSG_ERROR('A zero was found in coatofin. Check that the fine FFT mesh is finer in each dimension than the coarse FFT mesh.')
-+     msg='A zero was found in coatofin.&
-+& Check that the fine FFT mesh is finer&
-+& in each dimension than the coarse FFT mesh.'
-+     MSG_ERROR(msg)
-      stop
-    end if
-  end do

diff --git a/sci-physics/abinit/files/6.2.2-non-plugin-libs.patch b/sci-physics/abinit/files/6.2.2-non-plugin-libs.patch
deleted file mode 100644
index b5d99fe..0000000
--- a/sci-physics/abinit/files/6.2.2-non-plugin-libs.patch
+++ /dev/null
@@ -1,260 +0,0 @@
-diff -Naur abinit-6.2.2_orig/config/m4/conn-fft.m4 abinit-6.2.2/config/m4/conn-fft.m4
---- config/m4/conn-fft.m4	2010-08-07 04:31:29.000000000 +0000
-+++ config/m4/conn-fft.m4	2010-08-12 08:53:17.000000000 +0000
-@@ -393,6 +393,12 @@
-     AC_DEFINE([HAVE_FFT_MPI],1,[Define to 1 if you have an optimized MPI-parallel FFT library.])
-   fi
- 
-+  dnl Transmit information
-+  lib_fft_fcflags="${abi_fft_fcflags}"
-+  lib_fft_ldflags="${abi_fft_ldflags}"
-+  lib_fft_incs="${abi_fft_incs}"
-+  lib_fft_libs="${abi_fft_libs}"
-+
-   dnl Restore build environment
-   AC_LANG_POP
-   LIBS="${abi_saved_LIBS}"
-diff -Naur abinit-6.2.2_orig/src/98_main/Makefile.am abinit-6.2.2/src/98_main/Makefile.am
---- src/98_main/Makefile.am	2010-08-07 04:32:39.000000000 +0000
-+++ src/98_main/Makefile.am	2010-08-12 08:43:42.000000000 +0000
-@@ -101,8 +101,10 @@
- LIB_ETSF_IO = @lib_etsf_io_libs@
- LIB_FOX = @lib_fox_libs@
- LIB_LIBXC = @lib_libxc_libs@
-+LIB_DFT = @lib_dft_libs@
- LIB_NETCDF = @lib_netcdf_libs@
- LIB_WANNIER90 = @lib_wannier90_libs@
-+LIB_TRIO = @lib_trio_libs@
- 
- # Binary list
- bin_PROGRAMS = \
-@@ -131,10 +133,12 @@
- abinetcdf_CPPFLAGS = \
- 	$(AM_CPPFLAGS) \
- 	$(CPPFLAGS) \
--	@lib_netcdf_incs@
-+	@lib_netcdf_incs@ \
-+	@lib_trio_incs@
- abinetcdf_LDADD = \
- 	$(LIB_10_DEFS) \
- 	$(LIB_NETCDF) \
-+	$(LIB_TRIO) \
- 	$(FC_LIBS)
- 
- # abinit.F90 ---> abinit
-@@ -144,9 +148,11 @@
- 	$(CPPFLAGS) \
- 	@lib_bigdft_incs@ \
- 	@lib_libxc_incs@ \
-+	@lib_dft_incs@ \
- 	@lib_fox_incs@ \
- 	@lib_etsf_io_incs@ \
- 	@lib_netcdf_incs@ \
-+	@lib_trio_incs@ \
- 	@lib_fft_incs@ \
- 	@lib_math_incs@ \
- 	@lib_linalg_incs@ \
-@@ -231,9 +237,11 @@
- 	$(LIB_WANNIER90) \
- 	$(LIB_BIGDFT) \
- 	$(LIB_LIBXC) \
-+	$(LIB_DFT) \
- 	$(LIB_FOX) \
- 	$(LIB_ETSF_IO) \
- 	$(LIB_NETCDF) \
-+	$(LIB_TRIO) \
- 	@lib_fft_libs@ \
- 	@lib_math_libs@ \
- 	@lib_linalg_libs@ \
-@@ -250,6 +258,7 @@
- 	$(CPPFLAGS) \
- 	@lib_bigdft_incs@ \
- 	@lib_netcdf_incs@ \
-+	@lib_trio_incs@ \
- 	@lib_linalg_incs@
- aim_FCFLAGS = \
- 	$(AM_FCFLAGS) \
-@@ -280,6 +289,7 @@
- 	$(LIB_01_INTERFACES_EXT) \
- 	$(LIB_BIGDFT) \
- 	$(LIB_NETCDF) \
-+	$(LIB_TRIO) \
- 	@lib_linalg_libs@ \
- 	$(FC_LIBS)
- 
-@@ -291,6 +301,7 @@
- 	@lib_bigdft_incs@ \
- 	@lib_etsf_io_incs@ \
- 	@lib_netcdf_incs@ \
-+	@lib_trio_incs@ \
- 	@lib_linalg_incs@
- anaddb_FCFLAGS = \
- 	$(AM_FCFLAGS) \
-@@ -339,6 +350,7 @@
- 	$(LIB_BIGDFT) \
- 	$(LIB_ETSF_IO) \
- 	$(LIB_NETCDF) \
-+	$(LIB_TRIO) \
- 	@lib_linalg_libs@ \
- 	$(FC_LIBS)
- 
-@@ -357,6 +369,7 @@
- 	@lib_etsf_io_incs@ \
- 	@lib_bigdft_incs@ \
- 	@lib_netcdf_incs@ \
-+	@lib_trio_incs@ \
- 	@lib_linalg_incs@
- conducti_FCFLAGS = \
- 	$(AM_FCFLAGS) \
-@@ -404,6 +417,7 @@
- 	$(LIB_ETSF_IO) \
- 	$(LIB_BIGDFT) \
- 	$(LIB_NETCDF) \
-+	$(LIB_TRIO) \
- 	@lib_linalg_libs@ \
- 	$(FC_LIBS)
- 
-@@ -415,6 +429,7 @@
- 	@lib_etsf_io_incs@ \
- 	@lib_bigdft_incs@ \
- 	@lib_netcdf_incs@ \
-+	@lib_trio_incs@ \
- 	@lib_fft_incs@ \
- 	@lib_linalg_incs@
- cut3d_FCFLAGS = \
-@@ -465,6 +480,7 @@
- 	$(LIB_ETSF_IO) \
- 	$(LIB_BIGDFT) \
- 	$(LIB_NETCDF) \
-+	$(LIB_TRIO) \
- 	@lib_fft_libs@ \
- 	@lib_linalg_libs@ \
- 	$(FC_LIBS)
-@@ -516,6 +532,7 @@
- 	$(CPPFLAGS) \
- 	@lib_bigdft_incs@ \
- 	@lib_netcdf_incs@ \
-+	@lib_trio_incs@ \
- 	@lib_linalg_incs@
- lwf_FCFLAGS = \
- 	$(AM_FCFLAGS) \
-@@ -539,6 +556,7 @@
- 	$(LIB_01_INTERFACES_EXT) \
- 	$(LIB_BIGDFT) \
- 	$(LIB_NETCDF) \
-+	$(LIB_TRIO) \
- 	@lib_linalg_libs@ \
- 	$(FC_LIBS)
- 
-@@ -550,6 +568,7 @@
- 	$(CPPFLAGS) \
- 	@lib_bigdft_incs@ \
- 	@lib_netcdf_incs@ \
-+	@lib_trio_incs@ \
- 	@lib_linalg_incs@
-  macroave_FCFLAGS = \
- 	$(AM_FCFLAGS) \
-@@ -576,6 +595,7 @@
- 	$(LIB_01_INTERFACES_EXT) \
- 	$(LIB_BIGDFT) \
- 	$(LIB_NETCDF) \
-+	$(LIB_TRIO) \
- 	@lib_linalg_libs@ \
- 	$(FC_LIBS)
- endif
-@@ -588,6 +608,7 @@
- 	@lib_bigdft_incs@ \
- 	@lib_etsf_io_incs@ \
- 	@lib_netcdf_incs@ \
-+	@lib_trio_incs@ \
- 	@lib_linalg_incs@
- mrgddb_FCFLAGS = \
- 	$(AM_FCFLAGS) \
-@@ -635,6 +656,7 @@
- 	$(LIB_BIGDFT) \
- 	$(LIB_ETSF_IO) \
- 	$(LIB_NETCDF) \
-+	$(LIB_TRIO) \
- 	@lib_linalg_libs@ \
- 	$(FC_LIBS)
- 
-@@ -646,6 +668,7 @@
- 	@lib_bigdft_incs@ \
- 	@lib_etsf_io_incs@ \
- 	@lib_netcdf_incs@ \
-+	@lib_trio_incs@ \
- 	@lib_linalg_incs@
- mrggkk_FCFLAGS = \
- 	$(AM_FCFLAGS) \
-@@ -673,6 +696,7 @@
- 	$(LIB_BIGDFT) \
- 	$(LIB_ETSF_IO) \
- 	$(LIB_NETCDF) \
-+	$(LIB_TRIO) \
- 	@lib_linalg_libs@ \
- 	$(FC_LIBS)
- 
-@@ -684,6 +708,7 @@
- 	@lib_bigdft_incs@ \
- 	@lib_etsf_io_incs@ \
- 	@lib_netcdf_incs@ \
-+	@lib_trio_incs@ \
- 	@lib_linalg_incs@
- mrgscr_FCFLAGS = \
- 	$(AM_FCFLAGS) \
-@@ -733,6 +758,7 @@
- 	$(LIB_BIGDFT) \
- 	$(LIB_ETSF_IO) \
- 	$(LIB_NETCDF) \
-+	$(LIB_TRIO) \
- 	@lib_linalg_libs@ \
- 	$(FC_LIBS)
- 
-@@ -744,6 +770,7 @@
- 	@lib_etsf_io_incs@ \
- 	@lib_bigdft_incs@ \
- 	@lib_netcdf_incs@ \
-+	@lib_trio_incs@ \
- 	@lib_linalg_incs@
- newsp_FCFLAGS = \
- 	$(AM_FCFLAGS) \
-@@ -791,6 +818,7 @@
- 	$(LIB_ETSF_IO) \
- 	$(LIB_BIGDFT) \
- 	$(LIB_NETCDF) \
-+	$(LIB_TRIO) \
- 	@lib_linalg_libs@ \
- 	$(FC_LIBS)
- 
-@@ -802,6 +830,7 @@
- 	@lib_etsf_io_incs@ \
- 	@lib_bigdft_incs@ \
- 	@lib_netcdf_incs@ \
-+	@lib_trio_incs@ \
- 	@lib_linalg_incs@
- optic_FCFLAGS = \
- 	$(AM_FCFLAGS) \
-@@ -848,6 +877,7 @@
- 	$(LIB_ETSF_IO) \
- 	$(LIB_BIGDFT) \
- 	$(LIB_NETCDF) \
-+	$(LIB_TRIO) \
- 	@lib_linalg_libs@ \
- 	$(FC_LIBS)
- 
-@@ -858,6 +888,7 @@
- 	$(CPPFLAGS) \
- 	@lib_etsf_io_incs@ \
- 	@lib_netcdf_incs@ \
-+	@lib_trio_incs@ \
- 	@lib_linalg_incs@
- ujdet_FCFLAGS = \
- 	$(AM_FCFLAGS) \
-@@ -912,6 +943,7 @@
- 	$(LIB_01_GSL_EXT) \
- 	$(LIB_ETSF_IO) \
- 	$(LIB_NETCDF) \
-+	$(LIB_TRIO) \
- 	@lib_linalg_libs@ \
- 	$(FC_LIBS)
- 

diff --git a/sci-physics/abinit/files/6.4.2-openmp.patch b/sci-physics/abinit/files/6.4.2-openmp.patch
deleted file mode 100644
index e3e882e..0000000
--- a/sci-physics/abinit/files/6.4.2-openmp.patch
+++ /dev/null
@@ -1,3096 +0,0 @@
-diff -Naur abinit-6.4.2.bak/src/10_defs/defs_datatypes.F90 abinit-6.4.2/src/10_defs/defs_datatypes.F90
---- src/10_defs/defs_datatypes.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/10_defs/defs_datatypes.F90	2011-01-05 09:39:41.000000000 +0000
-@@ -169,10 +169,10 @@
-   integer :: nsppol                ! number of spin-polarizations
-   integer :: occopt                ! Occupation option, see input variable.
- 
--  !$integer :: kptopt
--  !$real(dp) :: tolwfr
--  !$real(dp),pointer :: resid(mband*nkpt*nsppol)
--  !$resid(mband*nkpt*nsppol)=residuals (hartree**2)
-+  !%integer :: kptopt
-+  !%real(dp) :: tolwfr
-+  !%real(dp),pointer :: resid(mband*nkpt*nsppol)
-+  !%resid(mband*nkpt*nsppol)=residuals (hartree**2)
- 
-   real(dp) :: entropy              ! Entropy associated with the smearing (adimensional)
-   real(dp) :: fermie               ! Fermi energy
-@@ -278,7 +278,7 @@
- 
-  type coeff2_type
- 
--  !$integer :: size(2)
-+  !%integer :: size(2)
-   real(dp), pointer :: value(:,:)   !SET2NULL
- 
-  end type coeff2_type
-@@ -295,7 +295,7 @@
- 
-  type coeff2c_type
- 
--  !$integer :: size(2)
-+  !%integer :: size(2)
-   complex(dpc), pointer :: value(:,:)  !SET2NULL
- 
-  end type coeff2c_type
-@@ -312,7 +312,7 @@
- 
-  type coeff3_type
- 
--  !$integer :: size(3)
-+  !%integer :: size(3)
-   real(dp), pointer :: value(:,:,:)  !SET2NULL
- 
-  end type coeff3_type
-@@ -329,7 +329,7 @@
- 
-  type coeff4_type
- 
--  !$integer :: size(4)
-+  !%integer :: size(4)
-   real(dp), pointer :: value(:,:,:,:)   !SET2NULL
- 
-  end type coeff4_type
-@@ -348,7 +348,7 @@
- 
-  type coeff5_type
- 
--  !$integer :: size(5)
-+  !%integer :: size(5)
-   real(dp), pointer :: value(:,:,:,:,:)   !SET2NULL
- 
-  end type coeff5_type
-@@ -1757,7 +1757,7 @@
-   integer :: cplex_dij
-    ! cplex=1 if dij are real, 2 if they are complex
- 
--  !$integer :: has_dijexxcore
-+  !%integer :: has_dijexxcore
-    ! 1 if dijexxcore is allocated
-    ! 2 if dijexxcore is already computed
- 
-@@ -1839,7 +1839,7 @@
-    !  dij(:,:,3) contains Dij^up-dn (only if nspinor=2)
-    !  dij(:,:,4) contains Dij^dn-up (only if nspinor=2)
- 
--  !$real(dp),pointer :: dijexxcore(:,:)
-+  !%real(dp),pointer :: dijexxcore(:,:)
-   ! dijexxcore(cplex_dij*lmn2_size,ndij)
-   ! Onsite matrix elements of the Fock operator generated by core electrons
- 
-@@ -2551,21 +2551,21 @@
- 
- ! All the energies are in Hartree, obtained "per unit cell".
-   type(energies_type) :: energies
--!!$  real(dp) :: eei      ! local pseudopotential energy (Hartree)
--!!$  real(dp) :: eeig     ! sum of eigenvalue energy (Hartree)
--!!$  real(dp) :: eew      ! Ewald energy (Hartree)
--!!$  real(dp) :: ehart    ! Hartree part of total energy (Hartree)
--!!$  real(dp) :: eii      ! pseudopotential core-core energy
--!!$  real(dp) :: ek       ! kinetic energy (Hartree)
--!!$  real(dp) :: enefield ! the term of the energy functional that depends
--!!$                       ! explicitely on the electric field
--!!$                       ! enefield = -ucvol*E*P
--!!$  real(dp) :: enl      ! nonlocal pseudopotential energy (Hartree)
-+!!%  real(dp) :: eei      ! local pseudopotential energy (Hartree)
-+!!%  real(dp) :: eeig     ! sum of eigenvalue energy (Hartree)
-+!!%  real(dp) :: eew      ! Ewald energy (Hartree)
-+!!%  real(dp) :: ehart    ! Hartree part of total energy (Hartree)
-+!!%  real(dp) :: eii      ! pseudopotential core-core energy
-+!!%  real(dp) :: ek       ! kinetic energy (Hartree)
-+!!%  real(dp) :: enefield ! the term of the energy functional that depends
-+!!%                       ! explicitely on the electric field
-+!!%                       ! enefield = -ucvol*E*P
-+!!%  real(dp) :: enl      ! nonlocal pseudopotential energy (Hartree)
-   real(dp) :: entropy  ! entropy (Hartree)
--!!$  real(dp) :: enxc     ! exchange-correlation energy (Hartree)
--!!$  real(dp) :: enxcdc   ! exchange-correlation double-counting energy (Hartree)
--!!$  real(dp) :: epaw     ! PAW spherical energy (Hartree)
--!!$  real(dp) :: epawdc   ! PAW spherical double-counting energy (Hartree)
-+!!%  real(dp) :: enxc     ! exchange-correlation energy (Hartree)
-+!!%  real(dp) :: enxcdc   ! exchange-correlation double-counting energy (Hartree)
-+!!%  real(dp) :: epaw     ! PAW spherical energy (Hartree)
-+!!%  real(dp) :: epawdc   ! PAW spherical double-counting energy (Hartree)
-   real(dp) :: etotal   ! total energy (Hartree)
-                        ! for fixed occupation numbers (occopt==0,1,or 2):
-                        !   etotal=ek+ehart+enxc+eei+eew+eii+enl+PAW_spherical_part
-@@ -3009,7 +3009,7 @@
- ! WARNING : if you modify this datatype, please check there there is no creation/destruction/copy routine,
- ! declared in another part of ABINIT, that might need to take into account your modification.
- 
--  integer :: stat = 1 !$=JPT_ISPOINTER  =1
-+  integer :: stat = 1 !%=JPT_ISPOINTER  =1
-   complex(gwpc),pointer :: datum(:,:)  SET2NULL
-  end type Jpt_gwpc_2D
- !!***
-@@ -3034,7 +3034,7 @@
- ! WARNING : if you modify this datatype, please check there there is no creation/destruction routine,
- ! declared in another part of ABINIT, that might need to take into account your modification.
- 
--  integer :: stat = 1 !$=JPT_ISPOINTER  =1
-+  integer :: stat = 1 !%=JPT_ISPOINTER  =1
-   complex(gwpc),pointer :: datum(:,:,:)  SET2NULL
-  end type Jpt_gwpc_3D
- !!***
-@@ -3071,8 +3071,8 @@
-    logical :: save_memory_devel=.FALSE.
- 
-    ! Use in-place storage of the PPm parameters, should be FALSE for non-developers.
--   !$real(dp) :: zcut
--   !$real(dp),pointer :: qibz(:,:)
-+   !%real(dp) :: zcut
-+   !%real(dp),pointer :: qibz(:,:)
- 
-    !logical :: has_inversion
-    !logical :: has_time_reversal
-diff -Naur abinit-6.4.2.bak/src/10_defs/defs_fftdata.F90 abinit-6.4.2/src/10_defs/defs_fftdata.F90
---- src/10_defs/defs_fftdata.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/10_defs/defs_fftdata.F90	2011-01-05 09:40:20.000000000 +0000
-@@ -181,8 +181,8 @@
-   write(msg,'(4a,i8)')ch10,&
- &  ' size_goed_fft : BUG-',ch10,&
- &  ' nbest = ',nbest 
--  !$call wrtout(std_out,msg,'COLL') 
--  !$call leave_new('COLL')
-+  !%call wrtout(std_out,msg,'COLL') 
-+  !%call leave_new('COLL')
-   write(std_out,*)msg
-   STOP
-  end if
-@@ -192,8 +192,8 @@
- &  ' size_goed_fft : ERROR-',ch10,&
- &  ' nbest = ',nbest,ch10,&
- &  ' is larger than any allowable FFT'
--  !$call wrtout(std_out,msg,'COLL') 
--  !$call leave_new('COLL')
-+  !%call wrtout(std_out,msg,'COLL') 
-+  !%call leave_new('COLL')
-   write(std_out,*)msg
-   STOP
-  end if
-diff -Naur abinit-6.4.2.bak/src/12_hide_mpi/m_xmpi.F90 abinit-6.4.2/src/12_hide_mpi/m_xmpi.F90
---- src/12_hide_mpi/m_xmpi.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/12_hide_mpi/m_xmpi.F90	2011-01-05 09:02:11.000000000 +0000
-@@ -86,7 +86,7 @@
-   integer :: nprocs = xmpi_undefined
-   ! The number of processors in the communicator.
- 
--  !$integer,pointer :: ranks_in_world(:)   SET2NULL
-+  !%integer,pointer :: ranks_in_world(:)   SET2NULL
-   ! The MPI ranks in MPI_COMM_WORLD of the nodes beloging to the communicator.
- 
-  end type mpicomm_t
-diff -Naur abinit-6.4.2.bak/src/18_timing/m_timer.F90 abinit-6.4.2/src/18_timing/m_timer.F90
---- src/18_timing/m_timer.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/18_timing/m_timer.F90	2011-01-05 17:23:06.000000000 +0000
-@@ -21,7 +21,7 @@
- MODULE m_timer
- 
-  use defs_basis
-- !$use m_errors TODO move m_timer to a lower level
-+ !%use m_errors TODO move m_timer to a lower level
- 
-  implicit none
- 
-@@ -261,7 +261,7 @@
-  CASE DEFAULT
-    write(std_out,'(a,i0)')" Wrong value for topt: ",topt
-    stop
--   !$MSG_ERROR(msg)
-+   !%MSG_ERROR(msg)
-  END SELECT
- 
- end subroutine timing
-diff -Naur abinit-6.4.2.bak/src/27_toolbox_oop/m_errors.F90 abinit-6.4.2/src/27_toolbox_oop/m_errors.F90
---- src/27_toolbox_oop/m_errors.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/27_toolbox_oop/m_errors.F90	2011-01-05 17:33:42.000000000 +0000
-@@ -748,7 +748,7 @@
- &  TRIM(my_msg),toupper(level),ch10,&
- &  TRIM(message)
-   call wrtout(std_out,sbuf,mode_paral) 
--  !$call dump_config(std_out)
-+  !%call dump_config(std_out)
-   call dump_config_fake()
-   call leave_new('COLL')
- 
-diff -Naur abinit-6.4.2.bak/src/32_util/m_radmesh.F90 abinit-6.4.2/src/32_util/m_radmesh.F90
---- src/32_util/m_radmesh.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/32_util/m_radmesh.F90	2011-01-05 08:51:17.000000000 +0000
-@@ -451,7 +451,7 @@
-  !gg = zero
- 
-  int_meshsz=Pawrad%int_meshsz
-- !$int_meshsz=Pawrad%mesh_size
-+ !%int_meshsz=Pawrad%mesh_size
- 
-  ! the line below requires hh as work array. 
-  hh = ff2  
-diff -Naur abinit-6.4.2.bak/src/32_util/m_special_funcs.F90 abinit-6.4.2/src/32_util/m_special_funcs.F90
---- src/32_util/m_special_funcs.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/32_util/m_special_funcs.F90	2011-01-05 08:51:59.000000000 +0000
-@@ -232,7 +232,7 @@
- 
-  r=SQRT(kcart(1)**2+kcart(2)**2+kcart(3)**2)
-  if (r<PPAD) r=r+PPAD
-- !$if (r<tol10) RETURN
-+ !%if (r<tol10) RETURN
- 
-  rxy=SQRT(kcart(1)**2+kcart(2)**2)
-  if (rxy<PPAD)rxy=r+PPAD
-@@ -391,7 +391,7 @@
- 
-  r=SQRT(kcart(1)**2+kcart(2)**2+kcart(3)**2)
-  if (r<PPAD) r=r+PPAD
-- !$if (r<tol10) RETURN
-+ !%if (r<tol10) RETURN
- 
-  rxy=SQRT(kcart(1)**2+kcart(2)**2)
-  if (rxy<PPAD) rxy=r+PPAD
-diff -Naur abinit-6.4.2.bak/src/42_geometry/m_crystal.F90 abinit-6.4.2/src/42_geometry/m_crystal.F90
---- src/42_geometry/m_crystal.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/42_geometry/m_crystal.F90	2011-01-05 09:25:18.000000000 +0000
-@@ -76,7 +76,7 @@
-   integer :: ntypat   
-   ! Number of type of atoms
- 
--  !$integer :: ntypalch,ntyppure
-+  !%integer :: ntypalch,ntyppure
- 
-   integer :: npsp  
-   ! No. of pseudopotentials
-diff -Naur abinit-6.4.2.bak/src/43_ptgroups/m_defs_ptgroups.F90 abinit-6.4.2/src/43_ptgroups/m_defs_ptgroups.F90
---- src/43_ptgroups/m_defs_ptgroups.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/43_ptgroups/m_defs_ptgroups.F90	2011-01-05 16:44:37.000000000 +0000
-@@ -147,11 +147,11 @@
-    ! NB: operations are referred to the standard coordinate system.
-    ! Page 815-816 of International Tables for crystallography Vol.A.
- 
--   !$integer,pointer :: symafm(:)   SET2NULL
-+   !%integer,pointer :: symafm(:)   SET2NULL
-    ! symafm(nsym)
-    ! AFM part of the symmetry operation
- 
--   !$real(dp),pointer :: tnons(:,:)  SET2NULL
-+   !%real(dp),pointer :: tnons(:,:)  SET2NULL
-    ! tnons(3,nsym)
-    ! fractional translations.
- 
-diff -Naur abinit-6.4.2.bak/src/43_ptgroups/m_ptgroups.F90 abinit-6.4.2/src/43_ptgroups/m_ptgroups.F90
---- src/43_ptgroups/m_ptgroups.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/43_ptgroups/m_ptgroups.F90	2011-01-05 16:45:10.000000000 +0000
-@@ -894,7 +894,7 @@
-    read(unt,*,ERR=10) nirreps_k
-    ABI_CHECK(Gk%nclass == nirreps_k,"Gk%nclass /= nirreps_k")
- 
--   !$$ allocate(Gk%class_names(Gk%nclass)) 
-+   !%$$ allocate(Gk%class_names(Gk%nclass)) 
-    allocate(Gk%Irreps(nirreps_k))
- 
-    do irp=1,nirreps_k
-diff -Naur abinit-6.4.2.bak/src/49_gw_toolbox_oop/m_bs_defs.F90 abinit-6.4.2/src/49_gw_toolbox_oop/m_bs_defs.F90
---- src/49_gw_toolbox_oop/m_bs_defs.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/49_gw_toolbox_oop/m_bs_defs.F90	2011-01-05 16:37:04.000000000 +0000
-@@ -43,23 +43,23 @@
- !!***
- 
- ! Approximation for the excitonic Hamiltonian
--!$ integer,public,parameter :: BSE_HRPA = 1   
--!$ integer,public,parameter :: BSE_HGW  = 2
--!$ integer,public,parameter :: BSE_HEXC = 3
-+!% integer,public,parameter :: BSE_HRPA = 1   
-+!% integer,public,parameter :: BSE_HGW  = 2
-+!% integer,public,parameter :: BSE_HEXC = 3
- 
- ! Treatment of the resontant and coupling blocks of the Hamiltonian
--!$? integer,public,parameter :: BSE_HRPA = 1   
--!$? integer,public,parameter :: BSE_HGW  = 2
-+!%? integer,public,parameter :: BSE_HRPA = 1   
-+!%? integer,public,parameter :: BSE_HGW  = 2
- 
--!$
--!$! Treatment of W(G1,G2)
--!$ integer,public,parameter :: BSE_WGG_DIAGONAL=1
--!$ integer,public,parameter :: BSE_WGG_FULL    =2
--
--!$! Treatment of W(omega)
--!$ integer,public,parameter :: BSE_WFREQ_STATIC=1
--!$ integer,public,parameter :: BSE_WFREQ_PPM   =2
--!$ integer,public,parameter :: BSE_WFREQ_FULL  =2
-+!%
-+!%! Treatment of W(G1,G2)
-+!% integer,public,parameter :: BSE_WGG_DIAGONAL=1
-+!% integer,public,parameter :: BSE_WGG_FULL    =2
-+
-+!%! Treatment of W(omega)
-+!% integer,public,parameter :: BSE_WFREQ_STATIC=1
-+!% integer,public,parameter :: BSE_WFREQ_PPM   =2
-+!% integer,public,parameter :: BSE_WFREQ_FULL  =2
- 
- !----------------------------------------------------------------------
- 
-@@ -85,7 +85,7 @@
-   logical :: wdiag             ! Use diagonal approximation for W.
-   logical :: wfull             ! Use full inverse dielectric matrix.
-   logical :: use_haydock       ! Use haydock iterative method to calculate epsilon.
--  !$logical :: use_cg          ! Use conjugate gradient minimization techniques to calculate the eigenstates.
-+  !%$logical :: use_cg          ! Use conjugate gradient minimization techniques to calculate the eigenstates.
-   logical :: gwterm            ! Add QP corrections to the band structure either with scissors or GW file.
-   logical :: exchangeterm      ! Include exchange terms in the BS Hamiltonian.
-   logical :: coulombterm       ! Include W term in the BS Hamiltonian.
-@@ -99,7 +99,7 @@
- 
-   integer :: npweps            ! No. of G in the Screening.
-   integer :: npwwfn            ! No. of G for wave functions.
--  !$integer :: npwx              ! No. of G for the exchange part.
-+  !%integer :: npwx              ! No. of G for the exchange part.
-   integer :: npwvec            ! MAX between npwwfn and npweps
-   integer :: nsh               ! Number of shells corresponding to npwvec=MAX(npwwfn,npweps)
-   integer :: nbnds             ! Total number of bands considered.
-diff -Naur abinit-6.4.2.bak/src/51_manage_mpi/mpi_enreg_tools.F90 abinit-6.4.2/src/51_manage_mpi/mpi_enreg_tools.F90
---- src/51_manage_mpi/mpi_enreg_tools.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/51_manage_mpi/mpi_enreg_tools.F90	2011-01-05 08:53:13.000000000 +0000
-@@ -675,8 +675,8 @@
-    MSG_ERROR(" %paral_compil_kpt/=1")
-  end if
- 
--!$spaceComm=MPI_enreg%spaceComm
--!$nprocs = xcomm_size(spaceComm)
-+!%spaceComm=MPI_enreg%spaceComm
-+!%nprocs = xcomm_size(spaceComm)
-  nprocs  = MPI_enreg%nproc
-  my_rank = MPI_enreg%me
- 
-diff -Naur abinit-6.4.2.bak/src/52_fft_mpi_noabirule/accrho.F90 abinit-6.4.2/src/52_fft_mpi_noabirule/accrho.F90
---- src/52_fft_mpi_noabirule/accrho.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/52_fft_mpi_noabirule/accrho.F90	2011-01-06 16:08:27.000000000 +0000
-@@ -91,14 +91,14 @@
-         integer unused
-         unused=0
- ! *************************************************************************
--!$      interface
--!$        integer ( kind=4 ) function omp_get_num_threads ( )
--!$        end function omp_get_num_threads
--!$      end interface
--!$      interface
--!$        integer ( kind=4 ) function omp_get_thread_num ( )
--!$        end function omp_get_thread_num
--!$      end interface
-+!%      interface
-+!%        integer ( kind=4 ) function omp_get_num_threads ( )
-+!%        end function omp_get_num_threads
-+!%      end interface
-+!%      interface
-+!%        integer ( kind=4 ) function omp_get_thread_num ( )
-+!%        end function omp_get_thread_num
-+!%      end interface
- 
-         write(6,*)' accrho : enter '
- 
-diff -Naur abinit-6.4.2.bak/src/52_fft_mpi_noabirule/applypot.F90 abinit-6.4.2/src/52_fft_mpi_noabirule/applypot.F90
---- src/52_fft_mpi_noabirule/applypot.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/52_fft_mpi_noabirule/applypot.F90	2011-01-06 16:09:25.000000000 +0000
-@@ -91,14 +91,14 @@
-     integer unused
-         unused=0
- 
--!$      interface
--!$        integer ( kind=4 ) function omp_get_num_threads ( )
--!$        end function omp_get_num_threads
--!$      end interface
--!$      interface
--!$        integer ( kind=4 ) function omp_get_thread_num ( )
--!$        end function omp_get_thread_num
--!$      end interface
-+!%      interface
-+!%        integer ( kind=4 ) function omp_get_num_threads ( )
-+!%        end function omp_get_num_threads
-+!%      end interface
-+!%      interface
-+!%        integer ( kind=4 ) function omp_get_thread_num ( )
-+!%        end function omp_get_thread_num
-+!%      end interface
- 
-         write(6,*)' applypot : enter '
- 
-diff -Naur abinit-6.4.2.bak/src/52_fft_mpi_noabirule/back.F90 abinit-6.4.2/src/52_fft_mpi_noabirule/back.F90
---- src/52_fft_mpi_noabirule/back.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/52_fft_mpi_noabirule/back.F90	2011-01-07 14:21:34.000000000 +0000
-@@ -90,14 +90,14 @@
- #endif
- ! *************************************************************************
- 
--!$      interface
--!$        integer ( kind=4 ) function omp_get_num_threads ( )
--!$        end function omp_get_num_threads
--!$      end interface
--!$      interface
--!$        integer ( kind=4 ) function omp_get_thread_num ( )
--!$        end function omp_get_thread_num
--!$      end interface
-+!%      interface
-+!%        integer ( kind=4 ) function omp_get_num_threads ( )
-+!%        end function omp_get_num_threads
-+!%      end interface
-+!%      interface
-+!%        integer ( kind=4 ) function omp_get_thread_num ( )
-+!%        end function omp_get_thread_num
-+!%      end interface
- 
- !DEBUG
- !       write(6,*)' back : enter '
-@@ -121,7 +121,8 @@
- 
-         lock=0
- !$omp parallel  default(private) &
--!$omp shared(ndat,n1,n2,n3,nd1,nd2,nd3,nd2proc,nd3proc,mpi_enreg%me_fft,mpi_enreg%nproc_fft,ncache,zr,zf,lock,icplex)
-+!%omp shared(ndat,n1,n2,n3,nd1,nd2,nd3,nd2proc,nd3proc,mpi_enreg%me_fft,mpi_enreg%nproc_fft,ncache,zr,zf,lock,icplex)
-+!$omp shared(ndat,n1,n2,n3,nd1,nd2,nd3,nd2proc,nd3proc,mpi_enreg,ncache,zr,zf,lock,icplex)
- 
-         iam=0
-         npr=1
-diff -Naur abinit-6.4.2.bak/src/52_fft_mpi_noabirule/back_wf.F90 abinit-6.4.2/src/52_fft_mpi_noabirule/back_wf.F90
---- src/52_fft_mpi_noabirule/back_wf.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/52_fft_mpi_noabirule/back_wf.F90	2011-01-07 14:18:09.000000000 +0000
-@@ -98,14 +98,14 @@
-         real(KIND=8) :: tsec(2)
-         type(MPI_type),intent(inout) :: mpi_enreg
-         integer :: old_paral_level
--!$      interface
--!$        integer ( kind=4 ) function omp_get_num_threads ( )
--!$        end function omp_get_num_threads
--!$      end interface
--!$      interface
--!$        integer ( kind=4 ) function omp_get_thread_num ( )
--!$        end function omp_get_thread_num
--!$      end interface
-+!%      interface
-+!%        integer ( kind=4 ) function omp_get_num_threads ( )
-+!%        end function omp_get_num_threads
-+!%      end interface
-+!%      interface
-+!%        integer ( kind=4 ) function omp_get_thread_num ( )
-+!%        end function omp_get_thread_num
-+!%      end interface
- 
-         if(.false.)write(6,*)iproc,nproc
-         if(mpi_enreg%mode_para=='b') ioption=1
-diff -Naur abinit-6.4.2.bak/src/52_fft_mpi_noabirule/forw.F90 abinit-6.4.2/src/52_fft_mpi_noabirule/forw.F90
---- src/52_fft_mpi_noabirule/forw.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/52_fft_mpi_noabirule/forw.F90	2011-01-07 14:21:49.000000000 +0000
-@@ -95,14 +95,14 @@
-         integer :: old_paral_level
- #endif
- ! *************************************************************************
--!$      interface
--!$        integer ( kind=4 ) function omp_get_num_threads ( )
--!$        end function omp_get_num_threads
--!$      end interface
--!$      interface
--!$        integer ( kind=4 ) function omp_get_thread_num ( )
--!$        end function omp_get_thread_num
--!$      end interface
-+!%      interface
-+!%        integer ( kind=4 ) function omp_get_num_threads ( )
-+!%        end function omp_get_num_threads
-+!%      end interface
-+!%      interface
-+!%        integer ( kind=4 ) function omp_get_thread_num ( )
-+!%        end function omp_get_thread_num
-+!%      end interface
- 
- !DEBUG
- !       write(6,*)' forw : enter '
-@@ -134,7 +134,8 @@
- 
-         lock=0
- !$omp parallel  default(private) &
--!$omp shared(ndat,n1,n2,n3,nd1,nd2,nd3,nd2proc,nd3proc,mpi_enreg%me_fft,mpi_enreg%nproc_fft,ncache,zr,zf,lock,icplex)
-+!%omp shared(ndat,n1,n2,n3,nd1,nd2,nd3,nd2proc,nd3proc,mpi_enreg%me_fft,mpi_enreg%nproc_fft,ncache,zr,zf,lock,icplex)
-+!$omp shared(ndat,n1,n2,n3,nd1,nd2,nd3,nd2proc,nd3proc,mpi_enreg,ncache,zr,zf,lock,icplex)
- 
-         iam=0
-         npr=1
-diff -Naur abinit-6.4.2.bak/src/52_fft_mpi_noabirule/forw_wf.F90 abinit-6.4.2/src/52_fft_mpi_noabirule/forw_wf.F90
---- src/52_fft_mpi_noabirule/forw_wf.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/52_fft_mpi_noabirule/forw_wf.F90	2011-01-07 14:18:58.000000000 +0000
-@@ -98,14 +98,14 @@
-         type(MPI_type),intent(inout) :: mpi_enreg
-          integer :: old_paral_level
- 
--!$      interface
--!$        integer ( kind=4 ) function omp_get_num_threads ( )
--!$        end function omp_get_num_threads
--!$      end interface
--!$      interface
--!$        integer ( kind=4 ) function omp_get_thread_num ( )
--!$        end function omp_get_thread_num
--!$      end interface
-+!%      interface
-+!%        integer ( kind=4 ) function omp_get_num_threads ( )
-+!%        end function omp_get_num_threads
-+!%      end interface
-+!%      interface
-+!%        integer ( kind=4 ) function omp_get_thread_num ( )
-+!%        end function omp_get_thread_num
-+!%      end interface
- 
-         if(mpi_enreg%mode_para=='b') ioption=1
- !       call timab(542,1,tsec)
-diff -Naur abinit-6.4.2.bak/src/52_fft_mpi_noabirule/m_fftw3.F90 abinit-6.4.2/src/52_fft_mpi_noabirule/m_fftw3.F90
---- src/52_fft_mpi_noabirule/m_fftw3.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/52_fft_mpi_noabirule/m_fftw3.F90	2011-01-05 09:58:51.000000000 +0000
-@@ -156,7 +156,7 @@
-    !integer,pointer :: n(:) rank
-    !integer,pointer :: inembed(:) rank     
-    !integer,pointer :: onembed(:) rank
--   !$integer(C_INT) :: alignment(2)                ! The alignment of the arrays used to costruct the plan.
-+   !%integer(C_INT) :: alignment(2)                ! The alignment of the arrays used to costruct the plan.
-                                                    ! needed because we cannot use fftw_malloc.
-    integer :: ndiv(3)=-1                           ! The number of FFT divisions.
-  end type fftw_plan_type
-@@ -1022,10 +1022,10 @@
-  allocate(ff(nx*ny*nz*ndat),gg(2,nx*ny*nz*ndat))
- 
-  ! These calls seem to make the code stuck if we link against MKL
-- !$call fftw3_r2c_op(nx,ny,nz,nx,ny,nz,ndat,ff,gg,fftw_flags=wisdom_flag)
-- !$call fftw3_c2r_op(nx,ny,nz,nx,ny,nz,ndat,ff,gg,fftw_flags=wisdom_flag)
-- !$write(msg,'(a)')" fftw3_c2r_op done"
-- !$call wrtout(std_out,msg,"COLL")
-+ !%call fftw3_r2c_op(nx,ny,nz,nx,ny,nz,ndat,ff,gg,fftw_flags=wisdom_flag)
-+ !%call fftw3_c2r_op(nx,ny,nz,nx,ny,nz,ndat,ff,gg,fftw_flags=wisdom_flag)
-+ !%write(msg,'(a)')" fftw3_c2r_op done"
-+ !%call wrtout(std_out,msg,"COLL")
- 
-  deallocate(ff,gg)
- 
-diff -Naur abinit-6.4.2.bak/src/53_abiutil/m_abilasi.F90 abinit-6.4.2/src/53_abiutil/m_abilasi.F90
---- src/53_abiutil/m_abilasi.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/53_abiutil/m_abilasi.F90	2011-01-05 17:36:48.000000000 +0000
-@@ -567,36 +567,36 @@
- 
-   MSG_PERS_ERROR("Not coded yet")
- 
--!$$  call init_scalapack(Slk_processor,comm)
--!$$  istwf_k=1
--!$$
--!$$  ! Initialize and fill Scalapack matrix from the global one.
--!$$  tbloc=SLK_BLOCK_SIZE
--!$$  call init_matrix_scalapack(Slk_mat,n,n,Slk_processor,istwf_k,tbloc=tbloc)
--!$$
--!$$  write(msg,'(2(a,i0))')" Using scaLAPACK version with nprocs= ",nprocs,"; block size= ",tbloc
--!$$  call wrtout(std_out,msg,"PERS")
--!$$
--!$$  call slk_matrix_from_global_dpc_2D(Slk_mat,uplo,a)
--!$$
--!$$  want_eigenvectors = starts_with(jobz,(/"V","v"/))
--!$$  if (want_eigenvectors) then ! Initialize the distributed vectors.
--!$$   call init_matrix_scalapack(Slk_vec,n,n,Slk_processor,istwf_k,tbloc=tbloc) 
--!$$  end if
--!$$
--!$$  ! Solve the problem with scaLAPACK.
--!$$  call slk_pzheev(jobz,uplo,Slk_mat,Slk_vec,w)
--!$$
--!$$  call destruction_matrix_scalapack(Slk_mat)
--!$$  
--!$$  if (want_eigenvectors) then ! A is overwritten with the eigenvectors 
--!$$   a = czero  
--!$$   call slk_matrix_to_global_dpc_2D(Slk_vec,"All",a) ! Fill the entries calculated by this node.
--!$$   call destruction_matrix_scalapack(Slk_vec)
--!$$   call xsum_mpi(a,comm,ierr)                        ! Fill the remaing entries of the global matrix
--!$$  end if
--!$$
--!$$  call end_scalapack(Slk_processor)
-+!%%  call init_scalapack(Slk_processor,comm)
-+!%%  istwf_k=1
-+!%%
-+!%%  ! Initialize and fill Scalapack matrix from the global one.
-+!%%  tbloc=SLK_BLOCK_SIZE
-+!%%  call init_matrix_scalapack(Slk_mat,n,n,Slk_processor,istwf_k,tbloc=tbloc)
-+!%%
-+!%%  write(msg,'(2(a,i0))')" Using scaLAPACK version with nprocs= ",nprocs,"; block size= ",tbloc
-+!%%  call wrtout(std_out,msg,"PERS")
-+!%%
-+!%%  call slk_matrix_from_global_dpc_2D(Slk_mat,uplo,a)
-+!%%
-+!%%  want_eigenvectors = starts_with(jobz,(/"V","v"/))
-+!%%  if (want_eigenvectors) then ! Initialize the distributed vectors.
-+!%%   call init_matrix_scalapack(Slk_vec,n,n,Slk_processor,istwf_k,tbloc=tbloc) 
-+!%%  end if
-+!%%
-+!%%  ! Solve the problem with scaLAPACK.
-+!%%  call slk_pzheev(jobz,uplo,Slk_mat,Slk_vec,w)
-+!%%
-+!%%  call destruction_matrix_scalapack(Slk_mat)
-+!%%  
-+!%%  if (want_eigenvectors) then ! A is overwritten with the eigenvectors 
-+!%%   a = czero  
-+!%%   call slk_matrix_to_global_dpc_2D(Slk_vec,"All",a) ! Fill the entries calculated by this node.
-+!%%   call destruction_matrix_scalapack(Slk_vec)
-+!%%   call xsum_mpi(a,comm,ierr)                        ! Fill the remaing entries of the global matrix
-+!%%  end if
-+!%%
-+!%%  call end_scalapack(Slk_processor)
- 
-   RETURN 
- #endif
-@@ -1086,7 +1086,7 @@
-   ! Solve the problem with scaLAPACK.
-   MSG_ERROR("slk_pZHEGV not yet coded")
-   ! TODO
--  !$call slk_pzhegv(itype,jobz,uplo,Slk_matA,Slk_matB,w)
-+  !%call slk_pzhegv(itype,jobz,uplo,Slk_matA,Slk_matB,w)
- 
-   call destruction_matrix_scalapack(Slk_matB)
-   
-@@ -1324,37 +1324,37 @@
- 
-   MSG_ERROR("Not coded yet")
- 
--  !$$ call init_scalapack(Slk_processor,comm)
--  !$$ istwf_k=1
-+  !%% call init_scalapack(Slk_processor,comm)
-+  !%% istwf_k=1
- 
--  !$$ ! Initialize and fill Scalapack matrix from the global one.
--  !$$ tbloc=SLK_BLOCK_SIZE
-+  !%% ! Initialize and fill Scalapack matrix from the global one.
-+  !%% tbloc=SLK_BLOCK_SIZE
- 
--  !$$ write(msg,'(2(a,i0))')" Using scaLAPACK version with nprocs= ",nprocs,"; block size= ",tbloc
--  !$$ call wrtout(std_out,msg,"PERS")
-+  !%% write(msg,'(2(a,i0))')" Using scaLAPACK version with nprocs= ",nprocs,"; block size= ",tbloc
-+  !%% call wrtout(std_out,msg,"PERS")
- 
--  !$$ call init_matrix_scalapack(Slk_matA,n,n,Slk_processor,istwf_k,tbloc=tbloc)
--  !$$ call slk_matrix_from_global_dpc_2D(Slk_matA,uplo,a)
-+  !%% call init_matrix_scalapack(Slk_matA,n,n,Slk_processor,istwf_k,tbloc=tbloc)
-+  !%% call slk_matrix_from_global_dpc_2D(Slk_matA,uplo,a)
- 
--  !$$ call init_matrix_scalapack(Slk_matB,n,n,Slk_processor,istwf_k,tbloc=tbloc) 
--  !$$ call slk_matrix_from_global_dpc_2D(Slk_matB,uplo,b)
-+  !%% call init_matrix_scalapack(Slk_matB,n,n,Slk_processor,istwf_k,tbloc=tbloc) 
-+  !%% call slk_matrix_from_global_dpc_2D(Slk_matB,uplo,b)
- 
--  !$$ ! Solve the problem with scaLAPACK.
--  !$$ MSG_ERROR("slk_pZHEGV not yet coded")
--  !$$ ! TODO
--  !$$ !$call slk_pzhegv(itype,jobz,uplo,Slk_matA,Slk_matB,w)
-+  !%% ! Solve the problem with scaLAPACK.
-+  !%% MSG_ERROR("slk_pZHEGV not yet coded")
-+  !%% ! TODO
-+  !%% !%call slk_pzhegv(itype,jobz,uplo,Slk_matA,Slk_matB,w)
- 
--  !$$ call destruction_matrix_scalapack(Slk_matB)
--  !$$ 
--  !$$ if (starts_with(jobz,(/"V","v"/))) then ! A is overwritten with the eigenvectors 
--  !$$  a = czero  
--  !$$  call slk_matrix_to_global_dpc_2D(Slk_matA,"All",a) ! Fill the entries calculated by this node.
--  !$$  call xsum_mpi(a,comm,ierr)                         ! Fill the remaing entries of the global matrix
--  !$$ end if
-+  !%% call destruction_matrix_scalapack(Slk_matB)
-+  !%% 
-+  !%% if (starts_with(jobz,(/"V","v"/))) then ! A is overwritten with the eigenvectors 
-+  !%%  a = czero  
-+  !%%  call slk_matrix_to_global_dpc_2D(Slk_matA,"All",a) ! Fill the entries calculated by this node.
-+  !%%  call xsum_mpi(a,comm,ierr)                         ! Fill the remaing entries of the global matrix
-+  !%% end if
- 
--  !$$ call destruction_matrix_scalapack(Slk_matA)
-+  !%% call destruction_matrix_scalapack(Slk_matA)
- 
--  !$$ call end_scalapack(Slk_processor)
-+  !%% call end_scalapack(Slk_processor)
- 
-   RETURN 
- #endif
-@@ -1868,36 +1868,36 @@
- #if defined HAVE_LINALG_MPI
- 
-   MSG_ERROR("Not coded yet")
--  !$$ call init_scalapack(Slk_processor,comm)
--  !$$ istwf_k=1
-+  !%% call init_scalapack(Slk_processor,comm)
-+  !%% istwf_k=1
- 
--  !$$ ! Initialize and fill Scalapack matrix from the global one.
--  !$$ tbloc=SLK_BLOCK_SIZE
--  !$$ call init_matrix_scalapack(Slk_mat,n,n,Slk_processor,istwf_k,tbloc=tbloc)
--
--  !$$ write(msg,'(2(a,i0))')" Using scaLAPACK version with nprocs= ",nprocs,"; block size= ",tbloc
--  !$$ call wrtout(std_out,msg,"PERS")
--
--  !$$ call slk_matrix_from_global_dpc_2D(Slk_mat,uplo,a)
--
--  !$$ want_eigenvectors = starts_with(jobz,(/"V","v"/))
--  !$$ if (want_eigenvectors) then ! Initialize the distributed vectors.
--  !$$  call init_matrix_scalapack(Slk_vec,n,n,Slk_processor,istwf_k,tbloc=tbloc) 
--  !$$ end if
--
--  !$$ ! Solve the problem.
--  !$$ call slk_pzheevx(jobz,range,uplo,Slk_mat,vl,vu,il,iu,abstol,Slk_vec,m,w)
--
--  !$$ call destruction_matrix_scalapack(Slk_mat)
--  !$$ 
--  !$$ if (want_eigenvectors) then ! A is overwritten with the eigenvectors 
--  !$$  z = czero  
--  !$$  call slk_matrix_to_global_dpc_2D(Slk_vec,"All",z) ! Fill the entries calculated by this node.
--  !$$  call destruction_matrix_scalapack(Slk_vec)
--  !$$  call xsum_mpi(z,comm,ierr)                        ! Fill the remaing entries of the global matrix
--  !$$ end if
-+  !%% ! Initialize and fill Scalapack matrix from the global one.
-+  !%% tbloc=SLK_BLOCK_SIZE
-+  !%% call init_matrix_scalapack(Slk_mat,n,n,Slk_processor,istwf_k,tbloc=tbloc)
-+
-+  !%% write(msg,'(2(a,i0))')" Using scaLAPACK version with nprocs= ",nprocs,"; block size= ",tbloc
-+  !%% call wrtout(std_out,msg,"PERS")
-+
-+  !%% call slk_matrix_from_global_dpc_2D(Slk_mat,uplo,a)
-+
-+  !%% want_eigenvectors = starts_with(jobz,(/"V","v"/))
-+  !%% if (want_eigenvectors) then ! Initialize the distributed vectors.
-+  !%%  call init_matrix_scalapack(Slk_vec,n,n,Slk_processor,istwf_k,tbloc=tbloc) 
-+  !%% end if
-+
-+  !%% ! Solve the problem.
-+  !%% call slk_pzheevx(jobz,range,uplo,Slk_mat,vl,vu,il,iu,abstol,Slk_vec,m,w)
-+
-+  !%% call destruction_matrix_scalapack(Slk_mat)
-+  !%% 
-+  !%% if (want_eigenvectors) then ! A is overwritten with the eigenvectors 
-+  !%%  z = czero  
-+  !%%  call slk_matrix_to_global_dpc_2D(Slk_vec,"All",z) ! Fill the entries calculated by this node.
-+  !%%  call destruction_matrix_scalapack(Slk_vec)
-+  !%%  call xsum_mpi(z,comm,ierr)                        ! Fill the remaing entries of the global matrix
-+  !%% end if
- 
--  !$$ call end_scalapack(Slk_processor)
-+  !%% call end_scalapack(Slk_processor)
- 
-   RETURN 
- #endif
-@@ -2159,7 +2159,7 @@
-   ! Solve the problem.
-   MSG_ERROR("slk_pZHEGVX not coded yet")
-   ! TODO write the scaLAPACK wrapper.
--  !$call slk_pZHEGVX(itype,jobz,range,uplo,Slk_matA,Slk_matB,vl,vu,il,iu,abstol,Slk_vec,m,w)
-+  !%call slk_pZHEGVX(itype,jobz,range,uplo,Slk_matA,Slk_matB,vl,vu,il,iu,abstol,Slk_vec,m,w)
- 
-   call destruction_matrix_scalapack(Slk_matA)
-   call destruction_matrix_scalapack(Slk_matB)
-@@ -2466,44 +2466,44 @@
- #if defined HAVE_LINALG_MPI
- 
-   MSG_ERROR("not coded yet")
--  !$$ call init_scalapack(Slk_processor,comm)
--  !$$ istwf_k=1
-+  !%% call init_scalapack(Slk_processor,comm)
-+  !%% istwf_k=1
- 
--  !$$ ! Initialize and fill Scalapack matrix from the global one.
--  !$$ tbloc=SLK_BLOCK_SIZE
-+  !%% ! Initialize and fill Scalapack matrix from the global one.
-+  !%% tbloc=SLK_BLOCK_SIZE
- 
--  !$$ write(msg,'(2(a,i0))')" Using scaLAPACK version with nprocs= ",nprocs,"; block size= ",tbloc
--  !$$ call wrtout(std_out,msg,"PERS")
-+  !%% write(msg,'(2(a,i0))')" Using scaLAPACK version with nprocs= ",nprocs,"; block size= ",tbloc
-+  !%% call wrtout(std_out,msg,"PERS")
- 
--  !$$ call init_matrix_scalapack(Slk_matA,n,n,Slk_processor,istwf_k,tbloc=tbloc)
--  !$$ call slk_matrix_from_global_dpc_2D(Slk_matA,uplo,a)
--
--  !$$ call init_matrix_scalapack(Slk_matB,n,n,Slk_processor,istwf_k,tbloc=tbloc)
--  !$$ call slk_matrix_from_global_dpc_2D(Slk_matB,uplo,b)
--
--  !$$ want_eigenvectors = starts_with(jobz,(/"V","v"/))
--  !$$ if (want_eigenvectors) then ! Initialize the distributed vectors.
--  !$$  call init_matrix_scalapack(Slk_vec,n,n,Slk_processor,istwf_k,tbloc=tbloc) 
--  !$$ end if
--
--  !$$ ! Solve the problem.
--  !$$ MSG_ERROR("slk_pZHEGVX not coded yet")
--  !$$ ! TODO write the scaLAPACK wrapper.
--  !$$ !$call slk_pZHEGVX(itype,jobz,range,uplo,Slk_matA,Slk_matB,vl,vu,il,iu,abstol,Slk_vec,m,w)
--
--  !$$ call destruction_matrix_scalapack(Slk_matA)
--  !$$ call destruction_matrix_scalapack(Slk_matB)
--  !$$ 
--  !$$ if (want_eigenvectors) then ! A is overwritten with the eigenvectors 
--  !$$  z = czero  
--  !$$  call slk_matrix_to_global_dpc_2D(Slk_vec,"All",z) ! Fill the entries calculated by this node.
--  !$$  call destruction_matrix_scalapack(Slk_vec)
--  !$$  call xsum_mpi(z,comm,ierr)                        ! Fill the remaing entries of the global matrix
--  !$$ end if
-+  !%% call init_matrix_scalapack(Slk_matA,n,n,Slk_processor,istwf_k,tbloc=tbloc)
-+  !%% call slk_matrix_from_global_dpc_2D(Slk_matA,uplo,a)
-+
-+  !%% call init_matrix_scalapack(Slk_matB,n,n,Slk_processor,istwf_k,tbloc=tbloc)
-+  !%% call slk_matrix_from_global_dpc_2D(Slk_matB,uplo,b)
-+
-+  !%% want_eigenvectors = starts_with(jobz,(/"V","v"/))
-+  !%% if (want_eigenvectors) then ! Initialize the distributed vectors.
-+  !%%  call init_matrix_scalapack(Slk_vec,n,n,Slk_processor,istwf_k,tbloc=tbloc) 
-+  !%% end if
-+
-+  !%% ! Solve the problem.
-+  !%% MSG_ERROR("slk_pZHEGVX not coded yet")
-+  !%% ! TODO write the scaLAPACK wrapper.
-+  !%% !%call slk_pZHEGVX(itype,jobz,range,uplo,Slk_matA,Slk_matB,vl,vu,il,iu,abstol,Slk_vec,m,w)
-+
-+  !%% call destruction_matrix_scalapack(Slk_matA)
-+  !%% call destruction_matrix_scalapack(Slk_matB)
-+  !%% 
-+  !%% if (want_eigenvectors) then ! A is overwritten with the eigenvectors 
-+  !%%  z = czero  
-+  !%%  call slk_matrix_to_global_dpc_2D(Slk_vec,"All",z) ! Fill the entries calculated by this node.
-+  !%%  call destruction_matrix_scalapack(Slk_vec)
-+  !%%  call xsum_mpi(z,comm,ierr)                        ! Fill the remaing entries of the global matrix
-+  !%% end if
- 
--  !$$ call end_scalapack(Slk_processor)
-+  !%% call end_scalapack(Slk_processor)
- 
--  !$$ RETURN 
-+  !%% RETURN 
- #endif
- 
-   MSG_PERS_BUG("You should not be here!")
-@@ -2927,7 +2927,7 @@
-    MSG_PERS_ERROR(msg)
-   end if
- 
--  !$call slk_matrix_from_global_dpc_2D(Slk_mat,"All",a)
-+  !%call slk_matrix_from_global_dpc_2D(Slk_mat,"All",a)
- 
-   ipiv_size = my_locr(Slk_mat) + Slk_mat%descript%tab(MB_)  
-   allocate(ipiv(ipiv_size))
-@@ -2968,7 +2968,7 @@
- 
-   ! Reconstruct the global matrix from the distributed one.
-   a = czero
--  !$call slk_matrix_to_global_dpc_2D(Slk_mat,"All",a)  ! Fill the entries calculated by this node.
-+  !%call slk_matrix_to_global_dpc_2D(Slk_mat,"All",a)  ! Fill the entries calculated by this node.
-   call destruction_matrix_scalapack(Slk_mat)
- 
-   call xsum_mpi(a,comm,ierr)                         ! Fill the remaing entries of the global matrix
-diff -Naur abinit-6.4.2.bak/src/53_ffts/fftw3_fourwf.F90 abinit-6.4.2/src/53_ffts/fftw3_fourwf.F90
---- src/53_ffts/fftw3_fourwf.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/53_ffts/fftw3_fourwf.F90	2011-01-05 17:22:28.000000000 +0000
-@@ -432,8 +432,8 @@
-  end do
- 
-  cplex=0; istwf_k=1; option=3
--!$   call sg_fftrisc(cplex,dum_denpot,fofgin,dum_fofgin,fofr,gbound,gbound,istwf_k,dum_gvec,gvec,&
--!$&    mgfft,ngfft,npwwfn,npwwfn,ldx,ldy,ldz,option,weight)
-+!%   call sg_fftrisc(cplex,dum_denpot,fofgin,dum_fofgin,fofr,gbound,gbound,istwf_k,dum_gvec,gvec,&
-+!%&    mgfft,ngfft,npwwfn,npwwfn,ldx,ldy,ldz,option,weight)
- 
-  allocate(ftarr(2,ldx,ldy,ldz))
- !This call gives weird results for R-->G, while G-->R is ok!!!!
-diff -Naur abinit-6.4.2.bak/src/53_ffts/sphere_fft.F90 abinit-6.4.2/src/53_ffts/sphere_fft.F90
---- src/53_ffts/sphere_fft.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/53_ffts/sphere_fft.F90	2011-01-09 11:05:00.000000000 +0000
-@@ -99,7 +99,7 @@
- !ENDDEBUG
- 
- !Insert cg into cfft with extra 0 s around outside:
--!$OMP PARALLEL DO PRIVATE(i1,i2,i3) SHARED(cfft,ndat,n1,n2,n3)
-+!%$OMP PARALLEL DO PRIVATE(i1,i2,i3) SHARED(cfft,ndat,n1,n2,n3)
- !do i2=1,nd2proc*ndat
- !do i3=1,n3
- !do i1=1,n1
-@@ -108,7 +108,7 @@
- !end do
- !end do
- !end do
--!$OMP END PARALLEL DO
-+!%$OMP END PARALLEL DO
-  cfft(:,:,:,:)=zero
- !$OMP PARALLEL DO PRIVATE(i1,i2,i3,idat,ipw) SHARED(cfft,cg,kg_k,ndat,npw)
- !write(6,*)'In sphere fft,i1,i2,i3,ipw,cfft=cg'
-@@ -229,7 +229,7 @@
- !ENDDEBUG
- 
- !Insert cg into cfft with extra 0 s around outside:
--!$OMP PARALLEL DO PRIVATE(i1,i2,i3) SHARED(cfft,ndat,n1,n2,n3)
-+!%$OMP PARALLEL DO PRIVATE(i1,i2,i3) SHARED(cfft,ndat,n1,n2,n3)
- !do i2=1,nd2proc*ndat
- !do i3=1,n3
- !do i1=1,n1
-@@ -238,7 +238,7 @@
- !end do
- !end do
- !end do
--!$OMP END PARALLEL DO
-+!%$OMP END PARALLEL DO
-  cfft(:,:,:,:)=zero
- !$OMP PARALLEL DO PRIVATE(i1,i2,i3,idat,ipw) SHARED(cfft,cg,kg_k,ndat,npw)
- !write(6,*)'In sphere fft,i1,i2,i3,ipw,cfft=cg'
-diff -Naur abinit-6.4.2.bak/src/57_iovars/invars2.F90 abinit-6.4.2/src/57_iovars/invars2.F90
---- src/57_iovars/invars2.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/57_iovars/invars2.F90	2011-01-05 16:51:21.000000000 +0000
-@@ -72,7 +72,7 @@
-  use defs_datatypes
-  use defs_abitypes
- 
-- !$use m_gwdefs,      only: gw_sctype_from_name
-+ !%use m_gwdefs,      only: gw_sctype_from_name
- 
- !This section has been created automatically by the script Abilint (TD).
- !Do not modify the following lines by hand.
-diff -Naur abinit-6.4.2.bak/src/59_io_mpi/hdr_io.F90 abinit-6.4.2/src/59_io_mpi/hdr_io.F90
---- src/59_io_mpi/hdr_io.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/59_io_mpi/hdr_io.F90	2011-01-05 08:53:52.000000000 +0000
-@@ -209,7 +209,7 @@
-  use defs_basis
-  use defs_abitypes
-  use m_errors
--!$use m_header
-+!%use m_header
- 
-  use m_io_tools, only : flush_unit
- 
-diff -Naur abinit-6.4.2.bak/src/64_atompaw/m_lmn_indices.F90 abinit-6.4.2/src/64_atompaw/m_lmn_indices.F90
---- src/64_atompaw/m_lmn_indices.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/64_atompaw/m_lmn_indices.F90	2011-01-05 08:54:53.000000000 +0000
-@@ -251,10 +251,10 @@
-    indklmn(6,klmn)=jlm                       ! jlm
- 
-    ! TODO additional mapping (At present it is in klmntomn)
--   !$indklmn(7 ,klmn)=indlmn(2,ilmn)+il+1  ! im
--   !$indklmn(8 ,klmn)=indlmn(2,jlmn)+jl+1  ! jm
--   !$indklmn(9 ,klmn)=indlmn(3,ilmn)       ! in
--   !$indklmn(10,klmn)=indlmn(3,jlmn)       ! jn
-+   !%indklmn(7 ,klmn)=indlmn(2,ilmn)+il+1  ! im
-+   !%indklmn(8 ,klmn)=indlmn(2,jlmn)+jl+1  ! jm
-+   !%indklmn(9 ,klmn)=indlmn(3,ilmn)       ! in
-+   !%indklmn(10,klmn)=indlmn(3,jlmn)       ! jn
- 
-    if (ilm==jlm) klm_diag(klmn)=1
-   end do
-@@ -329,8 +329,8 @@
- 
-      il= indlmn(1,ilmn); iln=indlmn(5,ilmn)
-      jl= indlmn(1,jlmn); jln=indlmn(5,jlmn)
--     !$in = indklmn(9 ,klmn) !=indlmn(3,ilmn)
--     !$jn = indklmn(10,klmn) !=indlmn(3,jlmn)
-+     !%in = indklmn(9 ,klmn) !=indlmn(3,ilmn)
-+     !%jn = indklmn(10,klmn) !=indlmn(3,jlmn)
- 
-      in = indlmn(3,ilmn)
-      jn = indlmn(3,jlmn)
-diff -Naur abinit-6.4.2.bak/src/65_nonlocal/m_hamiltonian.F90 abinit-6.4.2/src/65_nonlocal/m_hamiltonian.F90
---- src/65_nonlocal/m_hamiltonian.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/65_nonlocal/m_hamiltonian.F90	2011-01-05 16:38:16.000000000 +0000
-@@ -142,7 +142,7 @@
-    ! "V": all eigenvalues in the half-open interval (VL,VU] will be found.
-    ! "I": the IL-th through IU-th eigenvalues will be found.
- 
--  !$character(len=fnlen) :: fname
-+  !%character(len=fnlen) :: fname
-   ! The name of the file storing the eigenvectors and eigenvalues (only if jobz="V")
- 
-  end type ddiago_ctl_type
-@@ -391,7 +391,7 @@
-  gs_hamk%nfft       =nfft
-  gs_hamk%ngfft(:)   =ngfft(:)
-  gs_hamk%nloalg(:)  =nloalg(:)
-- !$gs_hamk%matblk=nloalg(4); if (nloalg(1)>0) gs_hamk%matblk=natom
-+ !%gs_hamk%matblk=nloalg(4); if (nloalg(1)>0) gs_hamk%matblk=natom
-  gs_hamk%nspinor    =nspinor
-  gs_hamk%ntypat     =ntypat
- 
-diff -Naur abinit-6.4.2.bak/src/65_psp/psp5lo.F90 abinit-6.4.2/src/65_psp/psp5lo.F90
---- src/65_psp/psp5lo.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/65_psp/psp5lo.F90	2011-01-05 16:38:46.000000000 +0000
-@@ -111,8 +111,8 @@
-  call ctrap(mmax,work,al,result)
- !Do integral from r(mmax) to infinity
- !compute decay length lambda at r(mmax)
--!$\lambda=-\log((rad(im1)*vloc(im1)+zion)$/ &
--!$(rad(imat)*vloc(imat)+zion))/(rad(im1)-rad(imat))$
-+!%\lambda=-\log((rad(im1)*vloc(im1)+zion)$/ &
-+!%(rad(imat)*vloc(imat)+zion))/(rad(im1)-rad(imat))$
- !rmtoin=$(rad(mmax)*vloc(mmax)+zion)*(rad(mmax)+1.d0/\lambda)/\lambda$
- !Due to inability to fit exponential decay to r*V(r)+Zv
- !in tail, NO TAIL CORRECTION IS APPLIED
-diff -Naur abinit-6.4.2.bak/src/66_paw/m_paw_slater.F90 abinit-6.4.2/src/66_paw/m_paw_slater.F90
---- src/66_paw/m_paw_slater.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/66_paw/m_paw_slater.F90	2011-01-05 08:57:00.000000000 +0000
-@@ -352,7 +352,7 @@
-      Slatang3l(klm)%sggselect = 0
- 
-      do ilsl=lslat_min,lslat_max
--     !$do ilsl=lslat_min,lslat_max,2
-+     !%do ilsl=lslat_min,lslat_max,2
-        lsl = ilsl-1
-        do ilc=1,lc_max
-          lc = ilc-1
-@@ -695,7 +695,7 @@
-  end if
- 
-  indlmn  => Psps%indlmn(1:6,1:lmn_size,itypat)
-- !$indlmn => Pawtab%indklmn(1:6,1:lmn2_size) !TODO indlmn should be in Pawtab!!!
-+ !%indlmn => Pawtab%indklmn(1:6,1:lmn2_size) !TODO indlmn should be in Pawtab!!!
-  indklmn => Pawtab%indklmn(1:6,1:lmn2_size)
- 
-  allocate(kln2ln(6,ln2_size))
-@@ -874,7 +874,7 @@
-  lm2_size  = lm_size*(lm_size+1)/2
- 
-  indlmn  => Psps%indlmn(1:6,1:lmn_size,itypat) !this is the reason why we still need itypat
-- !$indlmn => Pawtab%indlmn(1:6,1:lmn_size)     !TODO indlmn should be in Pawtab!!!
-+ !%indlmn => Pawtab%indlmn(1:6,1:lmn_size)     !TODO indlmn should be in Pawtab!!!
-  indklmn => Pawtab%indklmn(1:6,1:lmn2_size)
- 
-  ! * Setup of useful tables.
-@@ -1327,7 +1327,7 @@
-  !
-  ! Useful table for looping.
-  indlmn  => Psps%indlmn(1:6,1:lmn_size,itypat)
-- !$indlmn => Pawtab%indlmn(1:6,1:lmn2_size) !TODO indlmn should be in Pawtab!!!
-+ !%indlmn => Pawtab%indlmn(1:6,1:lmn2_size) !TODO indlmn should be in Pawtab!!!
-  indklmn => Pawtab%indklmn(1:6,1:lmn2_size)
- 
-  allocate(kln2ln(6,ln2_size))
-@@ -1822,7 +1822,7 @@
-  slat_intg=zero
-  if (Slatrad4(slt_idx)%nintgl>0) then
-    do ilsum=Slatrad4(slt_idx)%lslat_min,Slatrad4(slt_idx)%lslat_max
--   !$do ilsum=Slatrad4(slt_idx)%lslat_min,Slatrad4(slt_idx)%lslat_max,2
-+   !%do ilsum=Slatrad4(slt_idx)%lslat_min,Slatrad4(slt_idx)%lslat_max,2
-      isel = Slatrad4(slt_idx)%intgl_select(ilsum)
-      if (isel/=0) then
-        sltL_ijkl = Slatrad4(slt_idx)%intgl(isel)
-diff -Naur abinit-6.4.2.bak/src/66_paw/m_paw_toolbox.F90 abinit-6.4.2/src/66_paw/m_paw_toolbox.F90
---- src/66_paw/m_paw_toolbox.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/66_paw/m_paw_toolbox.F90	2011-01-05 08:57:50.000000000 +0000
-@@ -1102,8 +1102,8 @@
- !MG This is the coding PRESENTLY used in pawdenpot but the commented code should be the correct one
- !MT: don't agreee for nspden (there is no dependance of vH^(1) with nspden)
-     allocate(Paw_an(iat)%vh1(cplex*Pawtab(itypat)%mesh_size,1,1))
--    !$allocate(Paw_an(iat)%vh1 (cplex*Pawtab(itypat)%mesh_size,lm_size,nspden))
--    !$allocate(Paw_an(iat)%vht1(cplex*Pawtab(itypat)%mesh_size,lm_size,nspden))
-+    !%allocate(Paw_an(iat)%vh1 (cplex*Pawtab(itypat)%mesh_size,lm_size,nspden))
-+    !%allocate(Paw_an(iat)%vht1(cplex*Pawtab(itypat)%mesh_size,lm_size,nspden))
-    end if
-   end if
- 
-diff -Naur abinit-6.4.2.bak/src/66_paw/pawmkaewf.F90 abinit-6.4.2/src/66_paw/pawmkaewf.F90
---- src/66_paw/pawmkaewf.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/66_paw/pawmkaewf.F90	2011-01-04 17:16:03.000000000 +0000
-@@ -99,7 +99,7 @@
- 
- #if defined HAVE_ETSF_IO
-  use etsf_io
-- !use etsf_io_file,     only : etsf_io_file_merge
-+ use etsf_io_file,     only : etsf_io_file_merge
-  use m_abi_etsf,       only : abi_etsf_dims_init
- #endif
- 
-@@ -890,7 +890,7 @@
-      out_file="test_merge"
-      write(msg,'(2a)')'Master node is merging NETCDF partial files into: ',TRIM(out_file)
-      call wrtout(std_out, msg,'COLL')
--     !$call etsf_io_file_merge(out_file,merge_files,lstat,Error)
-+     call etsf_io_file_merge(out_file,merge_files,lstat,Error)
-      if (.not.lstat) goto 1000
-    end if
-    call xbarrier_mpi(spaceComm)
-diff -Naur abinit-6.4.2.bak/src/66_wfs/envlop.F90 abinit-6.4.2/src/66_wfs/envlop.F90
---- src/66_wfs/envlop.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/66_wfs/envlop.F90	2011-01-05 16:40:07.000000000 +0000
-@@ -67,7 +67,7 @@
- 
- ! *************************************************************************
- 
--!$(k+G)^2$ evaluated using metric and kpoint
-+!%$(k+G)^2$ evaluated using metric and kpoint
-  gsq(i1,i2,i3)=gmet(1,1)*(kpoint(1)+dble(i1))**2+&
- & gmet(2,2)*(kpoint(2)+dble(i2))**2+&
- & gmet(3,3)*(kpoint(3)+dble(i3))**2+&
-@@ -78,7 +78,7 @@
- !cutoff function
-  fcut(gs)=(1.0_dp-(gs/cutoff))**power
- 
--!$(k+G)^2$ cutoff from $(1/2)(2 Pi (k+G))^2 = ecut$
-+!%$(k+G)^2$ cutoff from $(1/2)(2 Pi (k+G))^2 = ecut$
-  kpgsqc=ecut/(2.0_dp*pi**2)
-  cutoff = kpgsqc
- 
-diff -Naur abinit-6.4.2.bak/src/66_wfs/m_bands_sym.F90 abinit-6.4.2/src/66_wfs/m_bands_sym.F90
---- src/66_wfs/m_bands_sym.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/66_wfs/m_bands_sym.F90	2011-01-05 16:43:49.000000000 +0000
-@@ -172,7 +172,7 @@
-   ! Number of states in each degenerate subspace. Cannot be larger that nclass provided
-   ! that no accidental degeneracy occurs.
- 
--  !$integer,pointer :: class_ids(:,:)   SET2NULL 
-+  !%integer,pointer :: class_ids(:,:)   SET2NULL 
-   ! class_ids(2,nclass)
-   ! (1,icl) = index of the first symmetry of class icl
-   ! (2,icl) = index of the last symmetry of class icl
-@@ -498,12 +498,12 @@
-      MSG_ERROR("Not coded")
- 
-      ! Read little groups from the external database.
--     !$call init_groupk_from_file(Lgrp,spgroup,lgroup_fname,ierr)
-+     !%call init_groupk_from_file(Lgrp,spgroup,lgroup_fname,ierr)
- 
-      ! Save the irreducible representations in BSym.
-      ! Reorder symmetries such that they correspond to the Bilbao database.
--     !$allocate(BSym%Ref_irreps(BSym%nclass)) 
--     !$call copy_irrep(Irreps, BSym%Ref_irreps)
-+     !%allocate(BSym%Ref_irreps(BSym%nclass)) 
-+     !%call copy_irrep(Irreps, BSym%Ref_irreps)
- 
-    else 
-      write(msg,'(7a)')&
-@@ -769,8 +769,8 @@
- 
-  deallocate(sgk,tr_sgk,elements_idx)
- 
-- !$allocate(BSym%irrep2b(0:BSym%nclass))
-- !$call nullify_coeff(BSym%irrep2b)
-+ !%allocate(BSym%irrep2b(0:BSym%nclass))
-+ !%call nullify_coeff(BSym%irrep2b)
-  !
-  ! 1) Allocate space for the irreducible representations.
- 
-diff -Naur abinit-6.4.2.bak/src/66_wfs/m_wfs.F90 abinit-6.4.2/src/66_wfs/m_wfs.F90
---- src/66_wfs/m_wfs.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/66_wfs/m_wfs.F90	2011-01-05 16:42:27.000000000 +0000
-@@ -95,7 +95,7 @@
-    ! The boundary of the basis sphere of G vectors at a given k point.
-    ! for use in improved zero padding of ffts in 3 dimensions.
- 
--   !$real(dp) :: kpoint(3)
-+   !%real(dp) :: kpoint(3)
- 
-    !real(dp),pointer :: ph1d(:,:)    SET2NULL
-    ! ph1d(2,3*(2*mgfft+1)*natom) 
-@@ -113,20 +113,20 @@
-    ! fnlylm(npw,dim_fnlylm,lmnmax,ntypat)
-    ! nonlocal form factors
- 
--   !$real(dp),pointer :: ylm(:,:)        SET2NULL
-+   !%real(dp),pointer :: ylm(:,:)        SET2NULL
-    ! ylm(npw,mpsang**2*useylm)
-    ! Real spherical harmonics for each G
- 
--   !$integer :: ngfft(18)
-+   !%integer :: ngfft(18)
-    ! Information about 3D FFT, see ~abinit/doc/input_variables/vargs.htm#ngfft.
- 
--   !$integer :: mgfft  
-+   !%integer :: mgfft  
-    ! MAXVAL(ngfft(1:3)), used to dimension some arrays.
- 
--   !$integer :: nfftot 
-+   !%integer :: nfftot 
-    ! PRODUCT(ngfft(1:3)), ie the total number of FFT points. 
- 
--   !$integer :: nfft   
-+   !%integer :: nfft   
-    ! The number of points treated by this node.
- 
-  end type kdata_t
-@@ -229,7 +229,7 @@
-   integer :: lmnmax
-   integer :: mband              ! MAX(nband)
-   integer :: mgfft              ! Maximum size of 1D FFTs
--  !$integer :: mpsang
-+  !%integer :: mpsang
-   integer :: natom
-   integer :: nfft               ! Number of FFT points treated by this processor
-   integer :: nfftot             ! Total number of points in the FFT grid
-@@ -247,7 +247,7 @@
-   integer :: my_rank            ! The rank of my processor inside the MPI communicator comm.
-   integer :: nproc              ! The number of processors in MPI comm.
-   
--  !$ integer :: cplex
-+  !% integer :: cplex
-   ! cplex= if 1 , wavefunctions are real, if 2 they are complex
-   ! In systems with time-reversal and spatial inversion, wavefunctions are real.
-   ! One might use this to reduce memory in wave_t.
-@@ -311,7 +311,7 @@
-   ! nlmn_type(ntypat)
-   ! Number of (n,l,m) channels for each type of atom. Only for PAW.
- 
--  !$integer,pointer :: typat(:)  SET2NULL
-+  !%integer,pointer :: typat(:)  SET2NULL
-   ! typat(natom) 
-   ! The type of each atom.
- 
-@@ -343,7 +343,7 @@
-   ! keep(mband,nkibz,nsppol)
-   ! Storage strategy: keep or not keep calculated u(r) in memory.
- 
--  !$type(mpicomm_t),pointer :: comm_spin(:)
-+  !%type(mpicomm_t),pointer :: comm_spin(:)
-   ! comm(0:nsppol)
-   ! MPI communicators. 
-   ! comm(1), comm(2) are the MPI communicators of the nodes treating the different spins.
-@@ -978,7 +978,7 @@
- 
- #if 0 
-    ! TODO enable this call when k-centered G-spheres are used.
--   !$if (wfd_ihave_ug(Wfd,0,ik_ibz,0)) then
-+   !%if (wfd_ihave_ug(Wfd,0,ik_ibz,0)) then
-    call kdata_init(Wfd%Kdata(ik_ibz),Cryst,Psps,kpoint,istwf_k,ngfft,Wfd%MPI_enreg,kg_k=Wfd%gvec)
-    !endif
- #else
-@@ -1735,12 +1735,12 @@
-  dimffnl =  Wfd%Kdata(ik_ibz)%dim_fnlylm 
-  ph3d    => Wfd%Kdata(ik_ibz)%ph3d
-  ffnl    => Wfd%Kdata(ik_ibz)%fnlylm
-- !$phkxred => Wfd%Kdata(ik_ibz)%phkxred
-+ !%phkxred => Wfd%Kdata(ik_ibz)%phkxred
- 
- ! Compute (k+G) vectors
-  nkpg=0
-- !$if (choice==3.or.choice==2.or.choice==23) nkpg=3*Wfd%nloalg(5)
-- !$if (choice==4.or.choice==24) nkpg=9*Wfd%nloalg(5)
-+ !%if (choice==3.or.choice==2.or.choice==23) nkpg=3*Wfd%nloalg(5)
-+ !%if (choice==4.or.choice==24) nkpg=9*Wfd%nloalg(5)
-  allocate(kpg(npw_k,nkpg)); if (nkpg>0) call mkkpg(kg_k,kpg,kpoint,nkpg,npw_k)
- 
-  ! Allocate and compute the arrays phkxred and ph3d
-@@ -3793,11 +3793,11 @@
-    end if
-  end do
- 
-- !$mcg = npw_k*Wfd%nspinor*(Wfd%my_maxb-Wfd%my_minb+1)
-+ !%mcg = npw_k*Wfd%nspinor*(Wfd%my_maxb-Wfd%my_minb+1)
-  ABI_CHECK(SIZE(cg,DIM=2)>=(mcg+ikg),"cg too small")
- 
-  do band=1,Wfd%nband(ik_ibz,spin) 
--   !$cg_bpad=npw_k*Wfd%nspinor*(band-Wfd%my_minb)
-+   !%cg_bpad=npw_k*Wfd%nspinor*(band-Wfd%my_minb)
-    do ispinor=1,Wfd%nspinor
-      cg_spad=(ispinor-1)*npw_k
-      gw_spad=(ispinor-1)*Wfd%npwwfn
-diff -Naur abinit-6.4.2.bak/src/67_common/hartre1.F90 abinit-6.4.2/src/67_common/hartre1.F90
---- src/67_common/hartre1.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/67_common/hartre1.F90	2011-01-05 17:31:18.000000000 +0000
-@@ -213,7 +213,7 @@
- !numerator:   $1/2$ [double counting] $\times  4\pi$ [Poisson eq] $= 2\pi$
- !denominator: $2\pi$ [reciprocal lattice vectors] squared         $= (2\pi)^2$
- !gives the same result as real space evaluation via
--!$\frac{1}{2}\int n(\vec r)*V_{H}(\vec r) d^3r$
-+!%$\frac{1}{2}\int n(\vec r)*V_{H}(\vec r) d^3r$
-  sum(:)=sum(:)*ucvol*2*pi/(2*pi)**2
- !MF
- 
-diff -Naur abinit-6.4.2.bak/src/67_common/ks_ddiago.F90 abinit-6.4.2/src/67_common/ks_ddiago.F90
---- src/67_common/ks_ddiago.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/67_common/ks_ddiago.F90	2011-01-05 17:32:44.000000000 +0000
-@@ -199,7 +199,7 @@
-  isppol  = Diago_ctl%isppol
-  kpoint  = Diago_ctl%kpoint
-  istwf_k = Diago_ctl%istwf_k
--!$nband_k = Diago_ctl%nband_k
-+!%nband_k = Diago_ctl%nband_k
-  npw_k   = Diago_ctl%npw_k
-  nloalg  = Diago_ctl%nloalg
-  ecut    = Diago_ctl%ecut
-@@ -405,7 +405,7 @@
-    end do
-  end if
- 
--!$call finalize_hamiltonian(gs_hamk,isppol,npw_k,istwfk,kpoint,Paw_ij)
-+!%call finalize_hamiltonian(gs_hamk,isppol,npw_k,istwfk,kpoint,Paw_ij)
- 
- !Prepare the call to getghc.
-  ndat=1; lambda=zero; type_calc=0         ! For applying the whole Hamiltonian
-diff -Naur abinit-6.4.2.bak/src/67_common/m_coulombian.F90 abinit-6.4.2/src/67_common/m_coulombian.F90
---- src/67_common/m_coulombian.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/67_common/m_coulombian.F90	2011-01-05 17:28:43.000000000 +0000
-@@ -1950,7 +1950,7 @@
-  real(dp) :: F3
- !************************************************************************
- 
-- !$F3(z)=z*\sin(qpg_para_*z)/\sqrt(rcut^2+z^2)$
-+ !%$F3(z)=z*\sin(qpg_para_*z)/\sqrt(rcut^2+z^2)$
-  F3=xx*SIN(qpg_para_*xx)/SQRT(rcut_**2+xx**2)
- 
- end function F3
-@@ -2039,7 +2039,7 @@
-  real(dp) :: k0,rho,arg
- !************************************************************************
- 
-- !$K0cos(y)=K0(\rho*|qpg_z|)*COS(x.qpg_x+y*qpg_y)$
-+ !%$K0cos(y)=K0(\rho*|qpg_z|)*COS(x.qpg_x+y*qpg_y)$
-  rho=SQRT(xx_**2+yy**2) ; arg=qpg_para_*rho
-  call CALCK0(arg,k0,1)
-  K0cos=k0*COS(qpgx_*xx_+qpgy_*yy)
-@@ -2065,7 +2065,7 @@
-  real(dp) :: quad
- !************************************************************************
- 
-- !$ K0cos_dy(x)=\int_{-b/2}^{b/2} K0(|qpg_z|\rho)cos(x.qpg_x+y.qpg_y)dy$
-+ !%$K0cos_dy(x)=\int_{-b/2}^{b/2} K0(|qpg_z|\rho)cos(x.qpg_x+y.qpg_y)dy$
-  xx_=xx 
-  call quadrature(K0cos,-hb_,+hb_,qopt_,quad,ierr,ntrial_,accuracy_,npts_)
-  if (ierr/=0) then 
-diff -Naur abinit-6.4.2.bak/src/67_common/m_io_kss.F90 abinit-6.4.2/src/67_common/m_io_kss.F90
---- src/67_common/m_io_kss.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/67_common/m_io_kss.F90	2011-01-05 17:30:48.000000000 +0000
-@@ -706,7 +706,7 @@
- 
-  write(msg,'(3a)')ch10,' Opening file for KS structure output: ',TRIM(filekss)
-  call wrtout(std_out,msg,'COLL')
-- !$call wrtout(ab_out,msg,'COLL')
-+ !%call wrtout(ab_out,msg,'COLL')
- 
-  write(msg,'(a,i6)') ' number of Gamma centered plane waves ',npwkss
-  call wrtout(std_out,msg,'COLL') 
-diff -Naur abinit-6.4.2.bak/src/67_common/m_oscillators.F90 abinit-6.4.2/src/67_common/m_oscillators.F90
---- src/67_common/m_oscillators.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/67_common/m_oscillators.F90	2011-01-05 17:29:29.000000000 +0000
-@@ -725,7 +725,7 @@
-  Osc%iq_bz = iq_bz
-  Osc%q_bz  = Qmesh%bz(:,iq_bz)
- 
-- !$call get_BZ_item(Qmesh,Osc%iq_bz,Osc%q_bz,Osc%iq_ibz,Osc%isym_q,Osc%itim_q,Osc%ph_mqt)
-+ !%call get_BZ_item(Qmesh,Osc%iq_bz,Osc%q_bz,Osc%iq_ibz,Osc%isym_q,Osc%itim_q,Osc%ph_mqt)
- 
-  ! Get index of k-q = BZ(k-q) + g0. Note that k-q might fall outside the first BZ.
-  call get_BZ_diff(Kmesh,Osc%k_bz,Osc%q_bz,Osc%ikmq_bz,Osc%g0,nfound) 
-diff -Naur abinit-6.4.2.bak/src/67_common/outkss.F90 abinit-6.4.2/src/67_common/outkss.F90
---- src/67_common/outkss.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/67_common/outkss.F90	2011-01-05 17:23:51.000000000 +0000
-@@ -132,7 +132,7 @@
- #endif
- 
-  use m_io_tools,         only : get_unit
-- !$use m_numeric_tools,  only : bisect
-+ !%use m_numeric_tools,  only : bisect
-  use m_gsphere,          only : merge_and_sort_kg, table_gbig2kg, get_kg
-  use m_io_kss,           only : write_kss_wfgk, write_kss_header, k2gamma_centered
-  use m_hamiltonian,      only : ddiago_ctl_type, init_ddiago_ctl
-@@ -461,7 +461,7 @@
-      EXIT
-    end if
-  end do
--!$ ishm=bisect(shlim,npwkss)
-+!% ishm=bisect(shlim,npwkss)
- 
-  if (shlim(ishm)/=npwkss) then
-    nrst1=shlim(ishm)
-diff -Naur abinit-6.4.2.bak/src/68_gw/bloch_interp.F90 abinit-6.4.2/src/68_gw/bloch_interp.F90
---- src/68_gw/bloch_interp.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/bloch_interp.F90	2011-01-05 16:23:50.000000000 +0000
-@@ -466,7 +466,7 @@
- 
-      call get_BZ_item(Kmesh,ik2_bz,kk2,ik2_ibz,k2_sym,k2_tim,k2_eimkt,k2_umklp)
- 
--     !$ik2_ibz = Kmesh%tab(ik2_bz)
-+     !%ik2_ibz = Kmesh%tab(ik2_bz)
-      nband_k2 = Wfd%nband(ik2_ibz,spin)
- 
-      inv_k2_sym = toinv(1,k2_sym)
-@@ -567,19 +567,19 @@
-    write(*,*)"with_sym",with_sym," without_sym",without_sym
- #endif
- 
--   !$if (Wfd%usepaw==1) then
--   !$  allocate(Cp_k1 (Wfd%natom,nspinor))
--   !$  call cprj_alloc(Cp_k1,0,Wfd%nlmn_atm)
--
--   !$  allocate(Cp_k2 (Wfd%natom,nspinor))
--   !$  call cprj_alloc(Cp_k2,0,Wfd%nlmn_atm)
--   !$end if
-+   !%if (Wfd%usepaw==1) then
-+   !%  allocate(Cp_k1 (Wfd%natom,nspinor))
-+   !%  call cprj_alloc(Cp_k1,0,Wfd%nlmn_atm)
-+
-+   !%  allocate(Cp_k2 (Wfd%natom,nspinor))
-+   !%  call cprj_alloc(Cp_k2,0,Wfd%nlmn_atm)
-+   !%end if
- 
-    call wrtout(std_out,"Using version without symmetries","COLL")
-    do ik2_bz=1,Kmesh%nbz
-      call get_BZ_item(Kmesh,ik2_bz,kk2,ik2_ibz,k2_sym,k2_tim,k2_eimkt,k2_umklp,k2_isirred)
- 
--     !$ik2_ibz = Kmesh%tab(ik2_bz)
-+     !%ik2_ibz = Kmesh%tab(ik2_bz)
- 
-      nband_k2 = Wfd%nband(ik2_ibz,spin)
- 
-@@ -597,7 +597,7 @@
- 
-        do ik1_bz=1,ik2_bz 
- 
--         !$ik1_ibz = Kmesh%tab(ik1_bz)
-+         !%ik1_ibz = Kmesh%tab(ik1_bz)
-          call get_BZ_item(Kmesh,ik1_bz,kk1,ik1_ibz,k1_sym,k1_tim,k1_eimkt,k1_umklp,k1_isirred)
- 
-          nband_k1 = Wfd%nband(ik1_ibz,spin)
-@@ -616,7 +616,7 @@
-            end if
- 
-            if (Wfd%usepaw==1) then
--             !$call paw_symcprj(ik1_bz,nspinor,1,Cryst,Kmesh,Psps,Pawtab,Pawang,Cp_k1) 
-+             !%call paw_symcprj(ik1_bz,nspinor,1,Cryst,Kmesh,Psps,Pawtab,Pawang,Cp_k1) 
-              Cp_k1 => Pku_bz(:,:,band1,ik1_bz)
-              ovlp_paw = paw_overlap(Cp_k1,Cp_k2,typat_sort,Pawtab) ! Be careful as Cp are always sorted.
-              blk_ovlp = blk_ovlp + DCMPLX(ovlp_paw(1),ovlp_paw(2))
-@@ -671,8 +671,8 @@
-        end do
-      end do
-      deallocate(Pku_bz)
--     !$call cprj_free(Cp_k1); deallocate(Cp_k1)
--     !$call cprj_free(Cp_k2); deallocate(Cp_k2)
-+     !%call cprj_free(Cp_k1); deallocate(Cp_k1)
-+     !%call cprj_free(Cp_k2); deallocate(Cp_k2)
-    end if
-    !
-    ! ========================================
-@@ -718,8 +718,8 @@
-    !
- 
-    !istwfk=1; nsppol_=1; nkibz_=1: nband_(:,:)=blc_size
--   !$call wfd_init(Wlcd,Cryst,Pawtab,Psps,keep_ur,Wfd%paral_kgb,Wfd%npwwfn,blc_size,nband_,nkibz_,nsppol_,bks_mask,&
--   !$&  Wfd%nspden,Wfd%nspinor,istwfk,kibz,ngfft,mg0,gvec,nloalg,comm)
-+   !%call wfd_init(Wlcd,Cryst,Pawtab,Psps,keep_ur,Wfd%paral_kgb,Wfd%npwwfn,blc_size,nband_,nkibz_,nsppol_,bks_mask,&
-+   !%&  Wfd%nspden,Wfd%nspinor,istwfk,kibz,ngfft,mg0,gvec,nloalg,comm)
- 
-    allocate(blc_ug(Wfd%npwwfn*nspinor,blc_size))
-    allocate(sum_ur(Wfd%nfft*nspinor))
-@@ -799,7 +799,7 @@
- 
-      write(blc_unt,rec=1)reclen,Wfd%npwwfn,nspinor,blc_size,spin
-      do blc=1,blc_size 
--       !$write(blc_unt,rec=1+blc)blc_ug(:,blc)
-+       !%write(blc_unt,rec=1+blc)blc_ug(:,blc)
-      end do
- 
-      close(unit=blc_unt)
-@@ -1274,11 +1274,11 @@
- 
-  ! Recalculate new occupation numbers and new Fermi level.
-  ! FIXME Have to calculate new occ for semiconductors
-- !$call update_occ(ioBSt,Dtset%fixmom,Dtset%stmbias,Dtset%prtvol)
-+ !%call update_occ(ioBSt,Dtset%fixmom,Dtset%stmbias,Dtset%prtvol)
- 
-  call bst_write_bands(ioBSt,Cryst%gmet,"interpolated",ierr)
- 
-- !$call bst_print_fs(ioBst,Cryst,Dtset%kptrlatt,Dtset%nshiftk,Dtset%shiftk,"Fermi_surface",ierr)            
-+ !%call bst_print_fs(ioBst,Cryst,Dtset%kptrlatt,Dtset%nshiftk,Dtset%shiftk,"Fermi_surface",ierr)            
-  !
-  ! ===================================
-  ! ==== Optionally Write WFK file ====
-@@ -1380,8 +1380,8 @@
-        end do
-        deallocate(umat_k)
-        
--       !$call XGEMM('N','N',nsize,sizegw,rangeb,cone_gw,wf_ks(:,lowerb:upperb),nsize,&
--       !$&          umat_k,rangeb,czero_gw,wf_qp(spad+1:spad+nsize,b1gw:b2gw),nsize)
-+       !%call XGEMM('N','N',nsize,sizegw,rangeb,cone_gw,wf_ks(:,lowerb:upperb),nsize,&
-+       !%&          umat_k,rangeb,czero_gw,wf_qp(spad+1:spad+nsize,b1gw:b2gw),nsize)
- 
- #if 0
-        ! * Perform conversion of the basis set.
-diff -Naur abinit-6.4.2.bak/src/68_gw/calc_density.F90 abinit-6.4.2/src/68_gw/calc_density.F90
---- src/68_gw/calc_density.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/calc_density.F90	2011-01-05 16:15:05.000000000 +0000
-@@ -336,8 +336,8 @@
-  end if
-  call wrtout(std_out,msg,'COLL') ; call wrtout(ab_out,msg,'COLL')
- 
--!$write(msg,'(a,f9.4)')' Renormalizing smooth charge density using nratio = ',nratio
--!$ rhor(:,:)=nratio*rhor(:,:)
-+!%write(msg,'(a,f9.4)')' Renormalizing smooth charge density using nratio = ',nratio
-+!% rhor(:,:)=nratio*rhor(:,:)
- 
-  write(msg,'(a,f9.6)')' average of density, n = ',rhoav
-  call wrtout(std_out,msg,'COLL') ; call wrtout(ab_out,msg,'COLL')
-diff -Naur abinit-6.4.2.bak/src/68_gw/calc_sigc_cd.F90 abinit-6.4.2/src/68_gw/calc_sigc_cd.F90
---- src/68_gw/calc_sigc_cd.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/calc_sigc_cd.F90	2011-01-05 16:28:20.000000000 +0000
-@@ -137,7 +137,7 @@
-      call spline(DBLE(omega(1:nomegaer)),DBLE(epsrho(ig,1:nomegaer)),nomegaer,zero,zero,rtmp_r)
-      call spline(DBLE(omega(1:nomegaer)),DBLE(AIMAG(epsrho(ig,1:nomegaer))),nomegaer,zero,zero,rtmp_i)
- 
--     !$call spline_complex( DBLE(omega(1:nomegaer)), epsrho(ig,1:nomegaer), nomegaer, zero, zero, rtmp )
-+     !%call spline_complex( DBLE(omega(1:nomegaer)), epsrho(ig,1:nomegaer), nomegaer, zero, zero, rtmp )
- 
-      do ios=1,nomega
- 
-@@ -150,7 +150,7 @@
-        call splint(nomegaer,DBLE(omega(1:nomegaer)),DBLE(AIMAG(epsrho(ig,1:nomegaer))),rtmp_i,1,tmp_x,tmp_y)
-        rt_imag = tmp_y(1)
- 
--       !$call splint_complex(nomegaer,DBLE(omega(1:nomegaer)),epsrho(ig,1:nomegaer),rtmp,1,tmp_x,yfit)
-+       !%call splint_complex(nomegaer,DBLE(omega(1:nomegaer)),epsrho(ig,1:nomegaer),rtmp,1,tmp_x,yfit)
- 
-        ct=DCMPLX(rt_real,rt_imag)
- 
-diff -Naur abinit-6.4.2.bak/src/68_gw/calc_sigc_me.F90 abinit-6.4.2/src/68_gw/calc_sigc_me.F90
---- src/68_gw/calc_sigc_me.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/calc_sigc_me.F90	2011-01-05 16:35:54.000000000 +0000
-@@ -266,7 +266,7 @@
-  ! Index of the GW point in the BZ array, its image in IBZ and time-reversal ===
-  jk_bz=Sigp%kptgw2bz(ikcalc)
-  call get_BZ_item(Kmesh,jk_bz,kgw,jk_ibz,isym_kgw,jik,ph_mkgwt)
-- !$call get_IBZ_item(Kmesh,jk_ibz,kibz,wtk)
-+ !%call get_IBZ_item(Kmesh,jk_ibz,kibz,wtk)
-  spinrot_kgw=Cryst%spinrot(:,isym_kgw)
-  !
-  ib1=minbnd
-@@ -450,10 +450,10 @@
-    !   pass it to the setup_ppmodel
-    ! * It would be possible to calculate rho(G) using Paw_pwff though. Maybe faster but
-    !   results would depend on the expression used for the matrix elements. This is safer.
--!$   allocate(ks_rhor_paw(rho_nfftot,Dtset%nspden))
--!$   call denfgr(Cryst%natom,Dtset%nspden,ks_nhat,Cryst%ntypat,Pawfgr,Pawfgrtab,Pawrad,KS_pawrhoij,Pawtab,&
--!$   &   ks_rhor,ks_rhor_paw,Psps,Cryst%typat)
--!$   deallocate(ks_rhor_paw)
-+!%   allocate(ks_rhor_paw(rho_nfftot,Dtset%nspden))
-+!%   call denfgr(Cryst%natom,Dtset%nspden,ks_nhat,Cryst%ntypat,Pawfgr,Pawfgrtab,Pawrad,KS_pawrhoij,Pawtab,&
-+!%   &   ks_rhor,ks_rhor_paw,Psps,Cryst%typat)
-+!%   deallocate(ks_rhor_paw)
-  end if ! usepaw==1
-  !
-  !
-@@ -640,8 +640,8 @@
- #ifdef HAVE_CLIB
-    call clib_progress_bar(ik_bz,Kmesh%nbz)
- #else
--   !$write(msg,'(2(a,i4),a,i3)')' csigme : ik_bz ',ik_bz,'/',Kmesh%nbz,' done by processor ',Wfd%my_rank
--   !$call wrtout(std_out,msg,'PERS')
-+   !%write(msg,'(2(a,i4),a,i3)')' csigme : ik_bz ',ik_bz,'/',Kmesh%nbz,' done by processor ',Wfd%my_rank
-+   !%call wrtout(std_out,msg,'PERS')
- #endif
-    !
-    ! === Find the corresponding irred q-point ===
-diff -Naur abinit-6.4.2.bak/src/68_gw/calc_sigx_me.F90 abinit-6.4.2/src/68_gw/calc_sigx_me.F90
---- src/68_gw/calc_sigx_me.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/calc_sigx_me.F90	2011-01-05 10:06:07.000000000 +0000
-@@ -237,7 +237,7 @@
-  ! === Index of the GW point in the BZ array, its image in IBZ and time-reversal ===
-  jk_bz=Sigp%kptgw2bz(ikcalc)
-  call get_BZ_item(Kmesh,jk_bz,kgw,jk_ibz,isym_kgw,jik,ph_mkgwt)
-- !$call get_IBZ_item(Kmesh,jk_ibz,kibz,wtk)
-+ !%call get_IBZ_item(Kmesh,jk_ibz,kibz,wtk)
-  spinrot_kgw(:)=Cryst%spinrot(:,isym_kgw)
-  !
-  write(msg,'(2a,3f8.3,2a,2(i3,a))')ch10,&
-@@ -486,8 +486,8 @@
- #ifdef HAVE_CLIB
-      call clib_progress_bar(ik_bz,Kmesh%nbz)
- #else
--     !$write(msg,'(2(a,i4),a,i3)')' calc_sigx_me : ik_bz ',ik_bz,'/',Kmesh%nbz,' done by processor ',Wfd%my_rank
--     !$call wrtout(std_out,msg,'PERS')
-+     !%write(msg,'(2(a,i4),a,i3)')' calc_sigx_me : ik_bz ',ik_bz,'/',Kmesh%nbz,' done by processor ',Wfd%my_rank
-+     !%call wrtout(std_out,msg,'PERS')
- #endif
-      !
-      ! * Find the corresponding irreducible q-point.
-diff -Naur abinit-6.4.2.bak/src/68_gw/cchi0.F90 abinit-6.4.2/src/68_gw/cchi0.F90
---- src/68_gw/cchi0.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/cchi0.F90	2011-01-05 10:06:42.000000000 +0000
-@@ -417,7 +417,7 @@
-      call clib_progress_bar(ik_bz,Kmesh%nbz)
- #else
-      write(msg,'(2(a,i4),a,i2,a,i3)')' ik = ',ik_bz,' / ',Kmesh%nbz,' is = ',is,' done by processor ',Wfd%my_rank
--     !$call wrtout(std_out,msg,'PERS')
-+     !%call wrtout(std_out,msg,'PERS')
- #endif
-      !
-      ! * Get ik_ibz, non-symmorphic phase, ph_mkt, and symmetries from ik_bz.
-diff -Naur abinit-6.4.2.bak/src/68_gw/classify_bands.F90 abinit-6.4.2/src/68_gw/classify_bands.F90
---- src/68_gw/classify_bands.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/classify_bands.F90	2011-01-05 16:28:45.000000000 +0000
-@@ -253,7 +253,7 @@
-      !tmp_sym(:,:,isym) = Cryst%symrec(:,:,isym)
-      !tmp_sym(:,:,isym) = TRANSPOSE(Cryst%symrec(:,:,isym))
-    end do
--   !$call setsymrhoij(Cryst%rprimd,lmax,Cryst%nsym,3,Cryst%gprimd,tmp_sym,zarot)
-+   !%call setsymrhoij(Cryst%rprimd,lmax,Cryst%nsym,3,Cryst%gprimd,tmp_sym,zarot)
-    !call setsymrhoij(Cryst%gprimd,lmax,Cryst%nsym,1,Cryst%rprimd,tmp_sym,zarot)
-    deallocate(tmp_sym)
-    zarot = Pawang%zarot
-diff -Naur abinit-6.4.2.bak/src/68_gw/cohsex_me.F90 abinit-6.4.2/src/68_gw/cohsex_me.F90
---- src/68_gw/cohsex_me.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/cohsex_me.F90	2011-01-05 10:14:27.000000000 +0000
-@@ -228,7 +228,7 @@
-  ! Index of the GW point in the BZ array, its image in IBZ and time-reversal ===
-  jk_bz=Sigp%kptgw2bz(ikcalc)
-  call get_BZ_item(Kmesh,jk_bz,kgw,jk_ibz,isym_kgw,jik,ph_mkgwt)
-- !$call get_IBZ_item(Kmesh,jk_ibz,kibz,wtk)
-+ !%call get_IBZ_item(Kmesh,jk_ibz,kibz,wtk)
-  spinrot_kgw=Cryst%spinrot(:,isym_kgw)
-  !
-  ib1=minbnd
-@@ -559,8 +559,8 @@
- #ifdef HAVE_CLIB
-      call clib_progress_bar(ik_bz,Kmesh%nbz)
- #else
--     !$write(msg,'(2(a,i4),a,i3)')' csigme : ik_bz ',ik_bz,'/',Kmesh%nbz,' done by processor ',Wfd%my_rank
--     !$call wrtout(std_out,msg,'PERS')
-+     !%write(msg,'(2(a,i4),a,i3)')' csigme : ik_bz ',ik_bz,'/',Kmesh%nbz,' done by processor ',Wfd%my_rank
-+     !%call wrtout(std_out,msg,'PERS')
- #endif
-      !
-      ! === Find the corresponding irred q-point ===
-diff -Naur abinit-6.4.2.bak/src/68_gw/debug_tools.F90 abinit-6.4.2/src/68_gw/debug_tools.F90
---- src/68_gw/debug_tools.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/debug_tools.F90	2011-01-05 16:31:28.000000000 +0000
-@@ -624,9 +624,9 @@
-    ! FIXME should check the expression in case of non zero tnons.
-    ! /***********************************************************************/
- 
--   !$all init_oscillator(Osc,isppol,jkbz,Kmesh,iq_bz,Qmesh,Ep%npwe,nspinor,(/ib,ib/),(/ib1,ib2/) )
--   !$call calc_pw_oscillator(Wf_info,Cryst,Osc,MPI_enreg)
--   !$call destroy_oscillator(Osc)
-+   !%all init_oscillator(Osc,isppol,jkbz,Kmesh,iq_bz,Qmesh,Ep%npwe,nspinor,(/ib,ib/),(/ib1,ib2/) )
-+   !%call calc_pw_oscillator(Wf_info,Cryst,Osc,MPI_enreg)
-+   !%call destroy_oscillator(Osc)
- 
-    do ib1=1,Ep%nbnds ! Loop over "conduction" states.
-     do ib2=1,Ep%nbnds ! Loop over "valence" states.
-diff -Naur abinit-6.4.2.bak/src/68_gw/gw_tools.F90 abinit-6.4.2/src/68_gw/gw_tools.F90
---- src/68_gw/gw_tools.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/gw_tools.F90	2011-01-05 10:04:31.000000000 +0000
-@@ -760,7 +760,7 @@
-        if (ABS(deltaf_b1kmq_b2k) >= GW_TOL_DOCC) then 
-          bbp_mask(ib1,ib2)=.TRUE.
-          if (deltaeGW_b1kmq_b2k<zero) bbp_mask(ib1,ib2)=.FALSE.  ! Only positive frequencies are needed for the Hilbert transform.
--         !$if (use_tr .and. ib1<ib2) bbp_mask(ib1,ib2)=.FALSE. ! GAIN a factor ~2 thanks to time-reversal.
-+         !%if (use_tr .and. ib1<ib2) bbp_mask(ib1,ib2)=.FALSE. ! GAIN a factor ~2 thanks to time-reversal.
-        end if
- 
-      CASE  DEFAULT
-diff -Naur abinit-6.4.2.bak/src/68_gw/m_dyson_solver.F90 abinit-6.4.2/src/68_gw/m_dyson_solver.F90
---- src/68_gw/m_dyson_solver.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/m_dyson_solver.F90	2011-01-05 10:04:58.000000000 +0000
-@@ -172,7 +172,7 @@
-  ! Index of this k-point in the IBZ array.
-  ikbz_gw=Sigp%kptgw2bz(ikcalc) 
-  call get_BZ_item(Kmesh,ikbz_gw,kbz_gw,jkibz,isym,itim,phase)
-- !$call get_IBZ_item(Kmesh,jkibz,kibz,wtk)
-+ !%call get_IBZ_item(Kmesh,jkibz,kibz,wtk)
- 
-  sigc=czero; dsigc=czero
- 
-diff -Naur abinit-6.4.2.bak/src/68_gw/m_fft_prof.F90 abinit-6.4.2/src/68_gw/m_fft_prof.F90
---- src/68_gw/m_fft_prof.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/m_fft_prof.F90	2011-01-05 10:05:26.000000000 +0000
-@@ -64,11 +64,11 @@
-  type,public :: FFT_prof_t
-    !private
-    integer :: ncalls
--   !$integer :: ndat
-+   !%integer :: ndat
-    character(len=TNAME_LEN) :: test_name   
-    real(dp) :: cpu_time
-    real(dp) :: wall_time
--   !$integer :: ngfft(18)=-1
-+   !%integer :: ngfft(18)=-1
-    real(dp),pointer :: results(:,:,:)  SET2NULL
-  end type FFT_prof_t
- 
-diff -Naur abinit-6.4.2.bak/src/68_gw/m_gwannier.F90 abinit-6.4.2/src/68_gw/m_gwannier.F90
---- src/68_gw/m_gwannier.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/m_gwannier.F90	2011-01-05 16:34:34.000000000 +0000
-@@ -365,8 +365,8 @@
-  call destroy_BZ_mesh_type(Kpath)
-  call bstruct_clean(KS_BSt) 
-  call bstruct_clean(QP_BSt) 
-- !$call bstruct_clean(QP_intp) 
-- !$call bstruct_clean(KS_intp) 
-+ !%call bstruct_clean(QP_intp) 
-+ !%call bstruct_clean(KS_intp) 
-  call hdr_clean(Hdr)
- 
-  STOP 'myGWannier OK'
-diff -Naur abinit-6.4.2.bak/src/68_gw/m_io_screening.F90 abinit-6.4.2/src/68_gw/m_io_screening.F90
---- src/68_gw/m_io_screening.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/m_io_screening.F90	2011-01-05 16:19:49.000000000 +0000
-@@ -66,69 +66,69 @@
- !!
- !! SOURCE
- 
--!$ type,public :: ScrHdr_type
--!$
--!$  !Other variables that can be added are, for the moment, commented out. 
--!$  !Most of them are related to the Abinit implementation  and should not compare in the ETSF specs
--!$
--!$  !Index of the qlwl section?
--!$  !gwcomp, gwencomp  ! Info on the extrapolar algorithm
--!$ 
--!$  integer :: ID           ! Matrix identifier: O if not yet defined, 1 for chi0, 
--!$                            ! 2 for chi, 3 for epsilon, 4 for espilon^{-1}
--!$  integer :: ikxc         ! Kxc kernel used, 0 for None (RPA), >0 for static TDDFT (=ixc), <0 for frequency-dependent TDDFT 
--!$  integer :: inclvkb      ! q-->0 treatment, 0 for None, 1-2 for transversal gauge, 3 for longitudinal
--!$  integer :: headform     ! format of the SCR header
--!$  integer :: fform        ! File format:
--!$  integer :: gwcalctyp    ! Calculation type (G0W0, G0W, GW ...)
--!$  integer :: nI,nJ        ! Number of spin components (rows,columns) in chi|eps^-1. (1,1) if collinear. 
--!$                          !  The internal representation of the matrix is eps(nI*npwe,nJ*npwe) 
--!$  integer :: nqibz        ! Number of q-points in the IBZ.
--!$  integer :: nqlwl        ! Number of points for the treatment of the long wavelength limit.
--!$  integer :: nomega       ! Total number of frequencies.
--!$  integer :: nbnds_used   ! Number of bands used during the screening calculation (only for info)
--!$  integer :: npwe         ! Number of G vectors reported on the file.
--!$  integer :: npwwfn_used  ! Number of G vectors for wavefunctions used during the screening calculation (only for info)
--!$  integer :: spmeth       ! Method used to approximate the delta function in the expression for Im Chi_0
--!$  integer :: test_type    ! 0 for None, 1 for TEST-PARTICLE, 2 for TEST-ELECTRON (only for TDDFT)
--!$  integer :: tordering    ! 0 if not defined, 1 for Time-Ordered, 2 for Advanced, 3 for Retarded.
--!$
--!$  real(dp) :: soenergy    ! Scissor Energy, zero if not used
--!$  real(dp) :: spsmear     ! Smearing of the delta in case of spmeth==2
--!$  real(dp) :: zcut        ! Imaginary shift to avoid the poles along the real axis.
--!$
--!$  type(Hdr_type) :: Hdr   ! The abinit header.
--!$
--!$!arrays
--!$  character(len=80) :: title(2)
--!$  ! Title describing the content of the file.
--!$
--!$  integer,pointer  :: gvec(:,:)                 
--!$  ! gvec(3,npwe) 
--!$  ! G vectors in r.l.u.
--!$
--!$  real(dp),pointer :: qibz(:,:)
--!$  ! qibz(3,nqibz)
--!$  ! q-points in r.l.u.
--!$
--!$  real(dp),pointer :: qlwl(:,:)                 
--!$  ! qlwl(3,nqlwl)
--!$  ! q-points for the long wave-length limit treatment (r.l.u)
--!$
--!$  complex(dpc),pointer :: lwing(:,:,:)         
--!$  ! lwing(npwe,nomega,nqlwl)
--!$  ! Lower wings for the different q"s -->0 
--!$
--!$  complex(dpc),pointer :: omega(:)             
--!$  ! omega(nomega) 
--!$  ! All frequencies calculated both along the real and the imaginary axis.
--!$
--!$  complex(dpc),pointer :: uwing(:,:,:)   
--!$  ! uwing(npwe,nomega,nqlwl)
--!$  ! Upper wings for the different q"s -->0 
--!$
--!$ end type ScrHdr_type
--!$!!***
-+!% type,public :: ScrHdr_type
-+!%
-+!%  !Other variables that can be added are, for the moment, commented out. 
-+!%  !Most of them are related to the Abinit implementation  and should not compare in the ETSF specs
-+!%
-+!%  !Index of the qlwl section?
-+!%  !gwcomp, gwencomp  ! Info on the extrapolar algorithm
-+!% 
-+!%  integer :: ID           ! Matrix identifier: O if not yet defined, 1 for chi0, 
-+!%                            ! 2 for chi, 3 for epsilon, 4 for espilon^{-1}
-+!%  integer :: ikxc         ! Kxc kernel used, 0 for None (RPA), >0 for static TDDFT (=ixc), <0 for frequency-dependent TDDFT 
-+!%  integer :: inclvkb      ! q-->0 treatment, 0 for None, 1-2 for transversal gauge, 3 for longitudinal
-+!%  integer :: headform     ! format of the SCR header
-+!%  integer :: fform        ! File format:
-+!%  integer :: gwcalctyp    ! Calculation type (G0W0, G0W, GW ...)
-+!%  integer :: nI,nJ        ! Number of spin components (rows,columns) in chi|eps^-1. (1,1) if collinear. 
-+!%                          !  The internal representation of the matrix is eps(nI*npwe,nJ*npwe) 
-+!%  integer :: nqibz        ! Number of q-points in the IBZ.
-+!%  integer :: nqlwl        ! Number of points for the treatment of the long wavelength limit.
-+!%  integer :: nomega       ! Total number of frequencies.
-+!%  integer :: nbnds_used   ! Number of bands used during the screening calculation (only for info)
-+!%  integer :: npwe         ! Number of G vectors reported on the file.
-+!%  integer :: npwwfn_used  ! Number of G vectors for wavefunctions used during the screening calculation (only for info)
-+!%  integer :: spmeth       ! Method used to approximate the delta function in the expression for Im Chi_0
-+!%  integer :: test_type    ! 0 for None, 1 for TEST-PARTICLE, 2 for TEST-ELECTRON (only for TDDFT)
-+!%  integer :: tordering    ! 0 if not defined, 1 for Time-Ordered, 2 for Advanced, 3 for Retarded.
-+!%
-+!%  real(dp) :: soenergy    ! Scissor Energy, zero if not used
-+!%  real(dp) :: spsmear     ! Smearing of the delta in case of spmeth==2
-+!%  real(dp) :: zcut        ! Imaginary shift to avoid the poles along the real axis.
-+!%
-+!%  type(Hdr_type) :: Hdr   ! The abinit header.
-+!%
-+!%!arrays
-+!%  character(len=80) :: title(2)
-+!%  ! Title describing the content of the file.
-+!%
-+!%  integer,pointer  :: gvec(:,:)                 
-+!%  ! gvec(3,npwe) 
-+!%  ! G vectors in r.l.u.
-+!%
-+!%  real(dp),pointer :: qibz(:,:)
-+!%  ! qibz(3,nqibz)
-+!%  ! q-points in r.l.u.
-+!%
-+!%  real(dp),pointer :: qlwl(:,:)                 
-+!%  ! qlwl(3,nqlwl)
-+!%  ! q-points for the long wave-length limit treatment (r.l.u)
-+!%
-+!%  complex(dpc),pointer :: lwing(:,:,:)         
-+!%  ! lwing(npwe,nomega,nqlwl)
-+!%  ! Lower wings for the different q"s -->0 
-+!%
-+!%  complex(dpc),pointer :: omega(:)             
-+!%  ! omega(nomega) 
-+!%  ! All frequencies calculated both along the real and the imaginary axis.
-+!%
-+!%  complex(dpc),pointer :: uwing(:,:,:)   
-+!%  ! uwing(npwe,nomega,nqlwl)
-+!%  ! Upper wings for the different q"s -->0 
-+!%
-+!% end type ScrHdr_type
-+!%!!***
- 
-  public :: scr_hdr_io        ! I/O of the header (read/write/echo).
-  public :: print_ScrHdr      ! Print the SCR related part of the header.
-@@ -748,7 +748,7 @@
-  Hscr%ikxc       =ikxc         
-  Hscr%inclvkb    =Ep%inclvkb      
-  Hscr%fform      =1002
-- !$Hscr%fform      =1102
-+ !%Hscr%fform      =1102
-  Hscr%headform   =HSCR_LATEST_HEADFORM
-  Hscr%gwcalctyp  =Ep%gwcalctyp
-  Hscr%nI         =Ep%nI
-diff -Naur abinit-6.4.2.bak/src/68_gw/m_qparticles.F90 abinit-6.4.2/src/68_gw/m_qparticles.F90
---- src/68_gw/m_qparticles.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/m_qparticles.F90	2011-01-05 16:22:01.000000000 +0000
-@@ -333,7 +333,7 @@
-  ! =====================
-  
-  ! Dump info on the crystal structure.
-- !$call abi_crystal_put(Cryst,filetsf)
-+ !%call abi_crystal_put(Cryst,filetsf)
- 
-  call etsf_io_low_set_write_mode(ncid,lstat,Error_data=Error)
-  if (.not.lstat) goto 1000
-@@ -500,7 +500,7 @@
-  ABI_CHECK(dimrho==0.or.dimrho==1,'dimrho must be 0 or 1')
- 
-  ! This does not work in parallel !!?
-- !$my_rank = xcomm_rank(MPI_enreg%spaceComm)
-+ !%my_rank = xcomm_rank(MPI_enreg%spaceComm)
-  call xme_init(MPI_enreg,my_rank)
-  master=0
-  !
-@@ -691,7 +691,7 @@
- 
-        call rhoij_io(pawrhoij,unqps,BSt%nsppol,BSt%nspinor,nspden,nlmn_type,Cryst%typat,&
- &                    HDR_LATEST_HEADFORM,"Read",form="formatted")
--       !$call rhoij_io(pawrhoij,std_out,BSt%nsppol,BSt%nspinor,nspden,nlmn_type,Cryst%typat,HDR_LATEST_HEADFORM,"Echo")
-+       !%call rhoij_io(pawrhoij,std_out,BSt%nsppol,BSt%nspinor,nspden,nlmn_type,Cryst%typat,HDR_LATEST_HEADFORM,"Echo")
- 
-        deallocate(nlmn_type,typatR)
-      end if ! usepaw
-@@ -739,9 +739,9 @@
-   deallocate(full_rmtmp)
- 
-   ! Read energies.
--  !$call etsf_io_low_read_var(ncid,'m_lda_to_qp',m_lda_to_qp,lstat,Error_data=Error)
--  !$if (.not.lstat) goto 1000
--  !$BSt%eig(1:nbsc,ik,isppol)=en_tmp(1:nbsc)
-+  !%call etsf_io_low_read_var(ncid,'m_lda_to_qp',m_lda_to_qp,lstat,Error_data=Error)
-+  !%if (.not.lstat) goto 1000
-+  !%BSt%eig(1:nbsc,ik,isppol)=en_tmp(1:nbsc)
- 
-   if ( ALL(ngfftf(1:3)==(/n1,n2,n3/)) ) then
-    call etsf_io_low_read_var(ncid,'qp_density',rhor_out,lstat,Error_data=Error)
-diff -Naur abinit-6.4.2.bak/src/68_gw/m_screening.F90 abinit-6.4.2/src/68_gw/m_screening.F90
---- src/68_gw/m_screening.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/m_screening.F90	2011-01-05 16:30:36.000000000 +0000
-@@ -360,7 +360,7 @@
-    end do
- 
-    rdwr=4
--   !$call hdr_io_int(Er%fform,Er%Hscr%Hdr,rdwr,unt)
-+   !%call hdr_io_int(Er%fform,Er%Hscr%Hdr,rdwr,unt)
-  end if ! verbose>0
- 
- end subroutine print_epsilonm1_results 
-@@ -712,7 +712,7 @@
- 
-  call metric(gmet,gprimd,-1,rmet,Vcp%rprimd,ucvol)
- 
-- !$ if (Er%ID/=0) call reset_Epsilonm1(Er)
-+ !% if (Er%ID/=0) call reset_Epsilonm1(Er)
-  Er%ID=id_required
- 
-  if (Er%ID==Er%Hscr%ID) then
-@@ -1790,7 +1790,7 @@
-    end if
- 
-    if (iqibz==1) then 
--     !$vc_sqrt => Vcp%vcqlwl_sqrt(:,iqlwl)  ! Use Coulomb term for q-->0
-+     !%vc_sqrt => Vcp%vcqlwl_sqrt(:,iqlwl)  ! Use Coulomb term for q-->0
-      vc_sqrt => Vcp%vcqlwl_sqrt(:,1)  ! TODO add treatment of non-Analytic behavior
-    else 
-      vc_sqrt => Vcp%vc_sqrt(:,iqibz)  
-@@ -2169,7 +2169,7 @@
-    !
-    ! Change the body but do not add the corrections due to the head and the wings.
-    ! since they can be obtained on the fly from eps_body and the wings of eps^{-1}.
--   !$chi0(2:,2:,iomega) = eps_body
-+   !%chi0(2:,2:,iomega) = eps_body
-  end do !iomega
- 
-  deallocate(modg_inv,cvec)
-diff -Naur abinit-6.4.2.bak/src/68_gw/m_sigma_results.F90 abinit-6.4.2/src/68_gw/m_sigma_results.F90
---- src/68_gw/m_sigma_results.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/m_sigma_results.F90	2011-01-05 16:32:15.000000000 +0000
-@@ -1220,7 +1220,7 @@
-  allocate(gw_corrections(2,KS_BSt%mband,KS_BSt%nkpt,KS_BSt%nsppol))
-  gw_corrections=zero
-  gw_corrections(1,:,:,:) = QP_BSt%eig - KS_BSt%eig
-- !$gw_corrections = c2r(Sr%degw)
-+ !%gw_corrections = c2r(Sr%degw)
-  GWdata%gw_corrections%data4D => gw_corrections
- 
-  call etsf_io_gwdata_put(ncid,GWdata,lstat,Error_data)
-diff -Naur abinit-6.4.2.bak/src/68_gw/print_psps.F90 abinit-6.4.2/src/68_gw/print_psps.F90
---- src/68_gw/print_psps.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/print_psps.F90	2011-01-05 16:29:06.000000000 +0000
-@@ -182,7 +182,7 @@
-   !  If mpspso is 2, lmnmax takes into account the spin-orbit projectors,
-   !  so, it is equal to the max of lmnprojso or lnprojso, see pspheader_type
- 
--!$integer, pointer :: indlmn(:,:,:)
-+!%integer, pointer :: indlmn(:,:,:)
- ! indlmn(6,lmnmax,ntypat)
- ! For each type of psp,
- ! array giving l,m,n,lm,ln,spin for i=ln  (if useylm=0)
-diff -Naur abinit-6.4.2.bak/src/68_gw/setup_screening.F90 abinit-6.4.2/src/68_gw/setup_screening.F90
---- src/68_gw/setup_screening.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/setup_screening.F90	2011-01-05 16:27:08.000000000 +0000
-@@ -238,10 +238,10 @@
-  call print_BZ_mesh(Kmesh,"K-mesh for the wavefunctions",std_out,Dtset%prtvol,"COLL")
-  call print_BZ_mesh(Kmesh,"K-mesh for the wavefunctions",ab_out, 0,           "COLL")
- 
-- !$call nullify_BZ_mesh(Kmesh4test)
-- !$call make_mesh(Kmesh4test,Cryst,Dtset%kptopt,Dtset%kptrlatt,Dtset%nshiftk,Dtset%shiftk)
-- !$call print_BZ_mesh(Kmesh4test,"Kmesh4test",std_out,prtvol=10)
-- !$call destroy_BZ_mesh_type(Kmesh4test)
-+ !%call nullify_BZ_mesh(Kmesh4test)
-+ !%call make_mesh(Kmesh4test,Cryst,Dtset%kptopt,Dtset%kptrlatt,Dtset%nshiftk,Dtset%shiftk)
-+ !%call print_BZ_mesh(Kmesh4test,"Kmesh4test",std_out,prtvol=10)
-+ !%call destroy_BZ_mesh_type(Kmesh4test)
-  !
-  ! === Find Q-mesh, and do setup for long wavelength limit ===
-  ! * Stop if a nonzero umklapp is needed to reconstruct the BZ. In this case, indeed, 
-@@ -465,7 +465,7 @@
- 
-  ! To write the SCR header correctly, with heads and wings, we have 
-  ! to make sure that q==0, if present, is the first q-point in the list.
-- !$has_q0=(ANY(normv(Ep%qcalc(:,:),gmet,'G')<GW_TOLQ0)) !commented to avoid problems with sunstudio12
-+ !%has_q0=(ANY(normv(Ep%qcalc(:,:),gmet,'G')<GW_TOLQ0)) !commented to avoid problems with sunstudio12
-  has_q0=.FALSE.
-  do iq=1,Ep%nqcalc
-    if (normv(Ep%qcalc(:,iq),gmet,'G')<GW_TOLQ0) then
-@@ -522,7 +522,7 @@
-  !write(*,*)MAXVAL(ABS(occfact(:)-KS_BSt%occ(:))) 
- 
-  !TODO call update_occ here
-- !$call update_occ(KS_BSt,fixmom,stmbias,Dtset%prtvol)
-+ !%call update_occ(KS_BSt,fixmom,stmbias,Dtset%prtvol)
- 
-  deallocate(doccde,eigen,npwarr)
- 
-diff -Naur abinit-6.4.2.bak/src/68_gw/setup_sigma.F90 abinit-6.4.2/src/68_gw/setup_sigma.F90
---- src/68_gw/setup_sigma.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/setup_sigma.F90	2011-01-05 16:33:32.000000000 +0000
-@@ -421,7 +421,7 @@
- &  Kmesh%nibz,npwarr,Dtset%nsppol,Dtset%nspinor,Dtset%tphysel,Dtset%tsmear,Dtset%occopt,occfact,Kmesh%wt) 
- 
-  !TODO call update_occ here
-- !$call update_occ(KS_BSt,fixmom,stmbias,Dtset%prtvol)
-+ !%call update_occ(KS_BSt,fixmom,stmbias,Dtset%prtvol)
- 
-  ! this fails simply because in case of NSCF occ are zero
-  ! TODO outkss should calculate occ factors in case of NSCF run. 
-diff -Naur abinit-6.4.2.bak/src/68_gw/trashme.F90 abinit-6.4.2/src/68_gw/trashme.F90
---- src/68_gw/trashme.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_gw/trashme.F90	2011-01-05 16:29:33.000000000 +0000
-@@ -911,7 +911,7 @@
-  deallocate(umat_k)
-  deallocate(wf_ks,wf_qp)
- 
-- !$call wfd_reset_ur(Wf_info)
-+ !%call wfd_reset_ur(Wf_info)
- 
-  DBG_EXIT("COLL")
- 
-diff -Naur abinit-6.4.2.bak/src/68_rsprc/ladielmt.F90 abinit-6.4.2/src/68_rsprc/ladielmt.F90
---- src/68_rsprc/ladielmt.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_rsprc/ladielmt.F90	2011-01-05 09:31:41.000000000 +0000
-@@ -246,9 +246,9 @@
- 
- 
- !***********************************************************************************
--!Getting the localy averaged non-local potential                                ***
--!$Vnl(r) = [\sum_{n,k} f_{n,k} \psi_{n,k}(r) (Vnl(r,r') |\psi_{n,k}(r')>)]/n(r)$***
--!**********************************************************************************
-+! Getting the localy averaged non-local potential                                ***
-+!%$Vnl(r) = [\sum_{n,k} f_{n,k} \psi_{n,k}(r) (Vnl(r,r') |\psi_{n,k}(r')>)]/n(r)$***
-+!***********************************************************************************
- 
-  qphon=zero
- 
-@@ -671,36 +671,36 @@
- 
- 
- !    lavnlr(:,ispden) = -min
--!    !$        write(filapp,*) 'orig-lavnl-0.00'
--!    !$        call out1line(filapp,lavnlr,dtset,0,0)
--!    !$        write(filapp,*) 'orig-lavnl-0.25'
--!    !$        call out1line(filapp,lavnlr,dtset,dtset%ngfft(1)/4,dtset%ngfft(2)/4)
--!    !$        write(filapp,*) 'orig-lavnl-0.50'
--!    !$        call out1line(filapp,lavnlr,dtset,dtset%ngfft(1)/2,dtset%ngfft(2)/2)
--!    !$        lavnlr=lavnlr*(rhor+0.0001_dp)
--!    !$ !DEBUG
--!    !$write(0,*) "DEBUG ================ lavnl ==========================="
--!    !$write(0,*) "DEBUG lavnl: density analysis"
--!    !$ !ENDDEBUG
--!    !$        do ifft=1,dtset%nfft
--!    !$           if((rhor(ifft,ispden)+0.0001_dp > zero).and.(lavnlr(ifft,ispden) >= zero)) then
--!    !$              lavnlr(ifft,ispden) = lavnlr(ifft,ispden)/(rhor(ifft,ispden)+0.0001_dp)
--!    !$           else
--!    !$ !DEBUG
--!    !$              !write(0,*) "DEBUG lavnl: for ifft=",ifft,"(rhor(ifft,ispden)+0.0001_dp)=",&
--!    !$              !     & (rhor(ifft,ispden)+0.0001_dp),'lavnlr=',lavnlr(ifft,ispden)
--!    !$ !ENDDEBUG
--!    !$              lavnlr(ifft,ispden)=zero
--!    !$              !lavnlr(ifft,ispden) = lavnlr(ifft,ispden)/(rhor(ifft,ispden)+0.0001_dp)
--!    !$           end if
--!    !$        end do
--!    !$
--!    !$        write(filapp,*) 'neww-lavnl-0.00'
--!    !$        call out1line(filapp,lavnlr,dtset,0,0)
--!    !$        write(filapp,*) 'neww-lavnl-0.25'
--!    !$        call out1line(filapp,lavnlr,dtset,dtset%ngfft(1)/4,dtset%ngfft(2)/4)
--!    !$        write(filapp,*) 'neww-lavnl-0.50'
--!    !$        call out1line(filapp,lavnlr,dtset,dtset%ngfft(1)/2,dtset%ngfft(2)/2)
-+!    !%        write(filapp,*) 'orig-lavnl-0.00'
-+!    !%        call out1line(filapp,lavnlr,dtset,0,0)
-+!    !%        write(filapp,*) 'orig-lavnl-0.25'
-+!    !%        call out1line(filapp,lavnlr,dtset,dtset%ngfft(1)/4,dtset%ngfft(2)/4)
-+!    !%        write(filapp,*) 'orig-lavnl-0.50'
-+!    !%        call out1line(filapp,lavnlr,dtset,dtset%ngfft(1)/2,dtset%ngfft(2)/2)
-+!    !%        lavnlr=lavnlr*(rhor+0.0001_dp)
-+!    !% !DEBUG
-+!    !%write(0,*) "DEBUG ================ lavnl ==========================="
-+!    !%write(0,*) "DEBUG lavnl: density analysis"
-+!    !% !ENDDEBUG
-+!    !%        do ifft=1,dtset%nfft
-+!    !%           if((rhor(ifft,ispden)+0.0001_dp > zero).and.(lavnlr(ifft,ispden) >= zero)) then
-+!    !%              lavnlr(ifft,ispden) = lavnlr(ifft,ispden)/(rhor(ifft,ispden)+0.0001_dp)
-+!    !%           else
-+!    !% !DEBUG
-+!    !%              !write(0,*) "DEBUG lavnl: for ifft=",ifft,"(rhor(ifft,ispden)+0.0001_dp)=",&
-+!    !%              !     & (rhor(ifft,ispden)+0.0001_dp),'lavnlr=',lavnlr(ifft,ispden)
-+!    !% !ENDDEBUG
-+!    !%              lavnlr(ifft,ispden)=zero
-+!    !%              !lavnlr(ifft,ispden) = lavnlr(ifft,ispden)/(rhor(ifft,ispden)+0.0001_dp)
-+!    !%           end if
-+!    !%        end do
-+!    !%
-+!    !%        write(filapp,*) 'neww-lavnl-0.00'
-+!    !%        call out1line(filapp,lavnlr,dtset,0,0)
-+!    !%        write(filapp,*) 'neww-lavnl-0.25'
-+!    !%        call out1line(filapp,lavnlr,dtset,dtset%ngfft(1)/4,dtset%ngfft(2)/4)
-+!    !%        write(filapp,*) 'neww-lavnl-0.50'
-+!    !%        call out1line(filapp,lavnlr,dtset,dtset%ngfft(1)/2,dtset%ngfft(2)/2)
- 
- !    i1=1
- !    i2=1
-diff -Naur abinit-6.4.2.bak/src/68_rsprc/lavnl.F90 abinit-6.4.2/src/68_rsprc/lavnl.F90
---- src/68_rsprc/lavnl.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_rsprc/lavnl.F90	2011-01-05 09:30:40.000000000 +0000
-@@ -172,9 +172,9 @@
- ! *************************************************************************
- 
- !***********************************************************************************
--!Getting the localy averaged non-local potential                                ***
--!$Vnl(r) = [\sum_{n,k} f_{n,k} \psi_{n,k}(r) (Vnl(r,r') |\psi_{n,k}(r')>)]/n(r)$***
--!**********************************************************************************
-+! Getting the localy averaged non-local potential                                ***
-+!%$Vnl(r) = [\sum_{n,k} f_{n,k} \psi_{n,k}(r) (Vnl(r,r') |\psi_{n,k}(r')>)]/n(r)$***
-+!***********************************************************************************
- 
-  qphon=zero
- 
-@@ -567,36 +567,36 @@
-      end do
-      lavnlr(:,ispden) = lavnlr(:,ispden)-min
- !    lavnlr(:,ispden) = -min
--!    !$        write(filapp,*) 'orig-lavnl-0.00'
--!    !$        call out1line(filapp,lavnlr,dtset,0,0)
--!    !$        write(filapp,*) 'orig-lavnl-0.25'
--!    !$        call out1line(filapp,lavnlr,dtset,dtset%ngfft(1)/4,dtset%ngfft(2)/4)
--!    !$        write(filapp,*) 'orig-lavnl-0.50'
--!    !$        call out1line(filapp,lavnlr,dtset,dtset%ngfft(1)/2,dtset%ngfft(2)/2)
--!    !$        lavnlr=lavnlr*(rhor+0.0001_dp)
--!    !$ !DEBUG
--!    !$write(0,*) "DEBUG ================ lavnl ==========================="
--!    !$write(0,*) "DEBUG lavnl: density analysis"
--!    !$ !ENDDEBUG
--!    !$        do ifft=1,dtset%nfft
--!    !$           if((rhor(ifft,ispden)+0.0001_dp > zero).and.(lavnlr(ifft,ispden) >= zero)) then
--!    !$              lavnlr(ifft,ispden) = lavnlr(ifft,ispden)/(rhor(ifft,ispden)+0.0001_dp)
--!    !$           else
--!    !$ !DEBUG
--!    !$              !write(0,*) "DEBUG lavnl: for ifft=",ifft,"(rhor(ifft,ispden)+0.0001_dp)=",&
--!    !$              !     & (rhor(ifft,ispden)+0.0001_dp),'lavnlr=',lavnlr(ifft,ispden)
--!    !$ !ENDDEBUG
--!    !$              lavnlr(ifft,ispden)=zero
--!    !$              !lavnlr(ifft,ispden) = lavnlr(ifft,ispden)/(rhor(ifft,ispden)+0.0001_dp)
--!    !$           end if
--!    !$        end do
--!    !$
--!    !$        write(filapp,*) 'neww-lavnl-0.00'
--!    !$        call out1line(filapp,lavnlr,dtset,0,0)
--!    !$        write(filapp,*) 'neww-lavnl-0.25'
--!    !$        call out1line(filapp,lavnlr,dtset,dtset%ngfft(1)/4,dtset%ngfft(2)/4)
--!    !$        write(filapp,*) 'neww-lavnl-0.50'
--!    !$        call out1line(filapp,lavnlr,dtset,dtset%ngfft(1)/2,dtset%ngfft(2)/2)
-+!    !%        write(filapp,*) 'orig-lavnl-0.00'
-+!    !%        call out1line(filapp,lavnlr,dtset,0,0)
-+!    !%        write(filapp,*) 'orig-lavnl-0.25'
-+!    !%        call out1line(filapp,lavnlr,dtset,dtset%ngfft(1)/4,dtset%ngfft(2)/4)
-+!    !%        write(filapp,*) 'orig-lavnl-0.50'
-+!    !%        call out1line(filapp,lavnlr,dtset,dtset%ngfft(1)/2,dtset%ngfft(2)/2)
-+!    !%        lavnlr=lavnlr*(rhor+0.0001_dp)
-+!    !% !DEBUG
-+!    !%write(0,*) "DEBUG ================ lavnl ==========================="
-+!    !%write(0,*) "DEBUG lavnl: density analysis"
-+!    !% !ENDDEBUG
-+!    !%        do ifft=1,dtset%nfft
-+!    !%           if((rhor(ifft,ispden)+0.0001_dp > zero).and.(lavnlr(ifft,ispden) >= zero)) then
-+!    !%              lavnlr(ifft,ispden) = lavnlr(ifft,ispden)/(rhor(ifft,ispden)+0.0001_dp)
-+!    !%           else
-+!    !% !DEBUG
-+!    !%              !write(0,*) "DEBUG lavnl: for ifft=",ifft,"(rhor(ifft,ispden)+0.0001_dp)=",&
-+!    !%              !     & (rhor(ifft,ispden)+0.0001_dp),'lavnlr=',lavnlr(ifft,ispden)
-+!    !% !ENDDEBUG
-+!    !%              lavnlr(ifft,ispden)=zero
-+!    !%              !lavnlr(ifft,ispden) = lavnlr(ifft,ispden)/(rhor(ifft,ispden)+0.0001_dp)
-+!    !%           end if
-+!    !%        end do
-+!    !%
-+!    !%        write(filapp,*) 'neww-lavnl-0.00'
-+!    !%        call out1line(filapp,lavnlr,dtset,0,0)
-+!    !%        write(filapp,*) 'neww-lavnl-0.25'
-+!    !%        call out1line(filapp,lavnlr,dtset,dtset%ngfft(1)/4,dtset%ngfft(2)/4)
-+!    !%        write(filapp,*) 'neww-lavnl-0.50'
-+!    !%        call out1line(filapp,lavnlr,dtset,dtset%ngfft(1)/2,dtset%ngfft(2)/2)
- 
- !    i1=1
- !    i2=1
-diff -Naur abinit-6.4.2.bak/src/68_rsprc/prctfvw1.F90 abinit-6.4.2/src/68_rsprc/prctfvw1.F90
---- src/68_rsprc/prctfvw1.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_rsprc/prctfvw1.F90	2011-01-05 09:32:35.000000000 +0000
-@@ -209,9 +209,9 @@
-   type(cprj_type) :: cprj_dum(1,1)
- ! *************************************************************************
- !***********************************************************************************
--!Getting the localy averaged non-local potential                                ***
--!$Vnl(r) = [\sum_{n,k} f_{n,k} \psi_{n,k}(r) (Vnl(r,r') |\psi_{n,k}(r')>)]/n(r)$***
--!**********************************************************************************
-+! Getting the localy averaged non-local potential                                ***
-+!%$Vnl(r) = [\sum_{n,k} f_{n,k} \psi_{n,k}(r) (Vnl(r,r') |\psi_{n,k}(r')>)]/n(r)$***
-+!***********************************************************************************
-  znucl=1.0_dp
-  typat=1
-  xredcp = xred
-diff -Naur abinit-6.4.2.bak/src/68_rsprc/prctfvw2.F90 abinit-6.4.2/src/68_rsprc/prctfvw2.F90
---- src/68_rsprc/prctfvw2.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_rsprc/prctfvw2.F90	2011-01-05 09:30:14.000000000 +0000
-@@ -228,8 +228,8 @@
-  xredcp = xred
- !*************************************************************************
- !***********************************************************************************
--!Getting the localy averaged non-local potential                                ***
--!$Vnl(r) = [\sum_{n,k} f_{n,k} \psi_{n,k}(r) (Vnl(r,r') |\psi_{n,k}(r')>)]/n(r)$***
-+! Getting the localy averaged non-local potential                                ***
-+!%$Vnl(r) = [\sum_{n,k} f_{n,k} \psi_{n,k}(r) (Vnl(r,r') |\psi_{n,k}(r')>)]/n(r)$***
- !***********************************************************************************
- !Test size of FFT grids (1 grid in norm-conserving, 2 grids in PAW)
-  nfftotf=ngfftf(1)*ngfftf(2)*ngfftf(3)
-@@ -659,8 +659,8 @@
- !******************************************************************
- !Finding the density which minimizes the associated Energy      **
- !******************************************************************
--!!$  !compute the total charge number
--!!$  !first switch to the sqrt of the density...
-+!!%  !compute the total charge number
-+!!%  !first switch to the sqrt of the density...
-  cplex=1;
-  option=1;
-  call dotprod_vn(cplex,& !complex density/pot
-@@ -676,46 +676,46 @@
- &ucvol)          !cell volume
- !enable the use of the functions eneofrho_tfw and deneofrho_tfw
-  Z=real(nint(Z),dp)
--!!$  call init_eneofrho_tfw(dtset,dtset%intxc,dtset%ixc,psps%usepaw,n3xccc,ngfftf,&
--!!$       &nfftf,nkxc,nspden,mpi_enreg,deltaW,gprimd,gsqcut,&
--!!$       &lavnlfft,rhor,rprimd,ucvol,vout_unmixed,vpsp,vtrial,xccc3d,Z)
--!!$  !minimizes Etfw with respect to sqrtrhor instead of rhor
--!!$  !sqrtrhor(:,:)=two*Z/nfftf
--!!$  !call random_number(rhor)
--!!$  !eei=zero
--!!$  !do ifft=1,nfft
--!!$  !   eei=max(eei,sqrtrhor(ifft,1))
--!!$  !end do
--!!$  !eei=0.05_dp*eei
--!!$  !call newdensity(eei,rhor,sqrtrhor)
--!!$  call cgpr(eneofrho_tfw,deneofrho_tfw,newdensity,abs(deltae*real(0.001,dp)/etotal),55,sqrtrhor,dummy,dummy2)
--!!$  !dummy=eneofrho_tfw(sqrtrhor)
--!!$  ! free the dynamically allocated memory used by eneofrho_tfw and deneofrho_tfw
--!!$  call end_eneofrho_tfw()
--!!$  !new density from the minimised sqrtrhor
--!!$  count=0
--!!$  do ifft=1,nfftf
--!!$     if (sqrtrhor(ifft,1)<zero) then
--!!$        count=count+1
--!!$     end if
--!!$  end do
--!!$  write(0,*) 'nombre sous zero',count
--!!$  rhor(:,:)=sqrtrhor(:,:)*sqrtrhor(:,:)
--!!$
--!!$
--!!$  write(0,*) 'n1 n2 n3',n1,n2,n3
--!!$  i1=1
--!!$  i2=1
--!!$
--!!$  do i3=1,n3
--!!$  ifft=i1+n1*(i2-1+n2*(i3-1))
--!!$  ifft2=i1+6+n1*(i2+6-1+n2*(i3-1))
--!!$     write(79,*) deltaW(ifft,1),deltaW(ifft2,1),&
--!!$     &         lavnlfft(ifft,1),lavnlfft(ifft2,1),&
--!!$     &         vpsp(ifft)+vout_unmixed(ifft,1)-vtrial(ifft,1),&
--!!$     &   vpsp(ifft2)+vout_unmixed(ifft2,1)-vtrial(ifft2,1),&
--!!$     &         sqrtrhor(ifft,1),sqrtrhor(ifft2,1)
--!!$  end do
-+!!%  call init_eneofrho_tfw(dtset,dtset%intxc,dtset%ixc,psps%usepaw,n3xccc,ngfftf,&
-+!!%       &nfftf,nkxc,nspden,mpi_enreg,deltaW,gprimd,gsqcut,&
-+!!%       &lavnlfft,rhor,rprimd,ucvol,vout_unmixed,vpsp,vtrial,xccc3d,Z)
-+!!%  !minimizes Etfw with respect to sqrtrhor instead of rhor
-+!!%  !sqrtrhor(:,:)=two*Z/nfftf
-+!!%  !call random_number(rhor)
-+!!%  !eei=zero
-+!!%  !do ifft=1,nfft
-+!!%  !   eei=max(eei,sqrtrhor(ifft,1))
-+!!%  !end do
-+!!%  !eei=0.05_dp*eei
-+!!%  !call newdensity(eei,rhor,sqrtrhor)
-+!!%  call cgpr(eneofrho_tfw,deneofrho_tfw,newdensity,abs(deltae*real(0.001,dp)/etotal),55,sqrtrhor,dummy,dummy2)
-+!!%  !dummy=eneofrho_tfw(sqrtrhor)
-+!!%  ! free the dynamically allocated memory used by eneofrho_tfw and deneofrho_tfw
-+!!%  call end_eneofrho_tfw()
-+!!%  !new density from the minimised sqrtrhor
-+!!%  count=0
-+!!%  do ifft=1,nfftf
-+!!%     if (sqrtrhor(ifft,1)<zero) then
-+!!%        count=count+1
-+!!%     end if
-+!!%  end do
-+!!%  write(0,*) 'nombre sous zero',count
-+!!%  rhor(:,:)=sqrtrhor(:,:)*sqrtrhor(:,:)
-+!!%
-+!!%
-+!!%  write(0,*) 'n1 n2 n3',n1,n2,n3
-+!!%  i1=1
-+!!%  i2=1
-+!!%
-+!!%  do i3=1,n3
-+!!%  ifft=i1+n1*(i2-1+n2*(i3-1))
-+!!%  ifft2=i1+6+n1*(i2+6-1+n2*(i3-1))
-+!!%     write(79,*) deltaW(ifft,1),deltaW(ifft2,1),&
-+!!%     &         lavnlfft(ifft,1),lavnlfft(ifft2,1),&
-+!!%     &         vpsp(ifft)+vout_unmixed(ifft,1)-vtrial(ifft,1),&
-+!!%     &   vpsp(ifft2)+vout_unmixed(ifft2,1)-vtrial(ifft2,1),&
-+!!%     &         sqrtrhor(ifft,1),sqrtrhor(ifft2,1)
-+!!%  end do
- !******************************************************************
- !Finding the density which minimizes the first term             **
- !******************************************************************
-@@ -764,46 +764,46 @@
- !vrespc=vrespc/diemix
- !call laplacian(vrespc,lvres,ngfft,rprimd)
- !lvres=-lvres*(two*two_pi)
--!!$  write(0,*) 'efermi=',efermi
--!!$  write(filapp,770) 'myoutput-opA',1
--!!$  call out1dm(filapp,natom,nfftf,ngfftf,nspden,ntypat,&
--!!$       &  rhor,rprimd,&
--!!$       &  typat,ucvol,opA,xredcp,znucl)
--!!$  write(filapp,770) 'myoutput-opB',1
--!!$  call out1dm(filapp,natom,nfftf,ngfftf,nspden,ntypat,&
--!!$       &  rhor,rprimd,&
--!!$       &  typat,ucvol,opB,xredcp,znucl)
--!!$  write(filapp,770) 'myoutput-partial',1
--!!$  call out1dm(filapp,natom,nfftf,ngfftf,nspden,ntypat,&
--!!$       &  rhor,rprimd,&
--!!$       &  typat,ucvol,vpsp,xredcp,znucl)
--!!$  write(filapp,770) 'myoutput-partial',2
--!!$  call out1dm(filapp,natom,nfftf,ngfftf,nspden,ntypat,&
--!!$       &  rhor,rprimd,&
--!!$       &  typat,ucvol,vhartr,xredcp,znucl)
--!!$  write(filapp,770) 'myoutput-partial',3
--!!$  bla=seven/six*(alpha32*rhor(:,:))**(two_thirds)
--!!$  call out1dm(filapp,natom,nfftf,ngfftf,nspden,ntypat,&
--!!$       &  rhor,rprimd,&
--!!$       &  typat,ucvol,bla,xredcp,znucl)
--!!$  write(filapp,770) 'myoutput-partial',4
--!!$  bla(:,1)=2*kxc(:,1)*rhor(:,1)
--!!$  call out1dm(filapp,natom,nfftf,ngfftf,nspden,ntypat,&
--!!$       &  rhor,rprimd,&
--!!$       &  typat,ucvol,bla,xredcp,znucl)
--!!$  write(filapp,770) 'myoutput-partial',5
--!!$  call out1dm(filapp,natom,nfftf,ngfftf,nspden,ntypat,&
--!!$       &  rhor,rprimd,&
--!!$       &  typat,ucvol,lavnlfft,xredcp,znucl)
--!!$  write(filapp,770) 'myoutput-partial',6
--!!$  call out1dm(filapp,natom,nfftf,ngfftf,nspden,ntypat,&
--!!$       &  rhor,rprimd,&
--!!$       &  typat,ucvol,vxc,xredcp,znucl)
--!!$bla=efermi
--!!$  write(filapp,770) 'myoutput-partial',7
--!!$  call out1dm(filapp,natom,nfftf,ngfftf,nspden,ntypat,&
--!!$       &  rhor,rprimd,&
--!!$       &  typat,ucvol,bla,xredcp,znucl)
-+!!%  write(0,*) 'efermi=',efermi
-+!!%  write(filapp,770) 'myoutput-opA',1
-+!!%  call out1dm(filapp,natom,nfftf,ngfftf,nspden,ntypat,&
-+!!%       &  rhor,rprimd,&
-+!!%       &  typat,ucvol,opA,xredcp,znucl)
-+!!%  write(filapp,770) 'myoutput-opB',1
-+!!%  call out1dm(filapp,natom,nfftf,ngfftf,nspden,ntypat,&
-+!!%       &  rhor,rprimd,&
-+!!%       &  typat,ucvol,opB,xredcp,znucl)
-+!!%  write(filapp,770) 'myoutput-partial',1
-+!!%  call out1dm(filapp,natom,nfftf,ngfftf,nspden,ntypat,&
-+!!%       &  rhor,rprimd,&
-+!!%       &  typat,ucvol,vpsp,xredcp,znucl)
-+!!%  write(filapp,770) 'myoutput-partial',2
-+!!%  call out1dm(filapp,natom,nfftf,ngfftf,nspden,ntypat,&
-+!!%       &  rhor,rprimd,&
-+!!%       &  typat,ucvol,vhartr,xredcp,znucl)
-+!!%  write(filapp,770) 'myoutput-partial',3
-+!!%  bla=seven/six*(alpha32*rhor(:,:))**(two_thirds)
-+!!%  call out1dm(filapp,natom,nfftf,ngfftf,nspden,ntypat,&
-+!!%       &  rhor,rprimd,&
-+!!%       &  typat,ucvol,bla,xredcp,znucl)
-+!!%  write(filapp,770) 'myoutput-partial',4
-+!!%  bla(:,1)=2*kxc(:,1)*rhor(:,1)
-+!!%  call out1dm(filapp,natom,nfftf,ngfftf,nspden,ntypat,&
-+!!%       &  rhor,rprimd,&
-+!!%       &  typat,ucvol,bla,xredcp,znucl)
-+!!%  write(filapp,770) 'myoutput-partial',5
-+!!%  call out1dm(filapp,natom,nfftf,ngfftf,nspden,ntypat,&
-+!!%       &  rhor,rprimd,&
-+!!%       &  typat,ucvol,lavnlfft,xredcp,znucl)
-+!!%  write(filapp,770) 'myoutput-partial',6
-+!!%  call out1dm(filapp,natom,nfftf,ngfftf,nspden,ntypat,&
-+!!%       &  rhor,rprimd,&
-+!!%       &  typat,ucvol,vxc,xredcp,znucl)
-+!!%bla=efermi
-+!!%  write(filapp,770) 'myoutput-partial',7
-+!!%  call out1dm(filapp,natom,nfftf,ngfftf,nspden,ntypat,&
-+!!%       &  rhor,rprimd,&
-+!!%       &  typat,ucvol,bla,xredcp,znucl)
-  a=1.e9
-  b=1.e9
-  do ifft=1,nfftf
-@@ -837,17 +837,17 @@
- !******************************************************************
-  cplex=1;
-  option=1;
--!!$  call dotprod_vn(cplex,& !complex density/pot
--!!$       &phi2,&           !density
--!!$       &a,&              !resulting dorproduct integrated over r
--!!$       &doti,&           !imaginary part of the integral
--!!$       &mpi_enreg,&      !
--!!$       &size(rhor,1),&   !number of localy(cpu) attributed grid point
--!!$       &nfftotf,&        !real total number of grid point
--!!$       &size(rhor,2),&   !nspden
--!!$       &option,&         !1=compute only the real part 2=compute also the imaginary part
--!!$       &phi2,&           !density
--!!$       &ucvol)           !cell volume
-+!!%  call dotprod_vn(cplex,& !complex density/pot
-+!!%       &phi2,&           !density
-+!!%       &a,&              !resulting dorproduct integrated over r
-+!!%       &doti,&           !imaginary part of the integral
-+!!%       &mpi_enreg,&      !
-+!!%       &size(rhor,1),&   !number of localy(cpu) attributed grid point
-+!!%       &nfftotf,&        !real total number of grid point
-+!!%       &size(rhor,2),&   !nspden
-+!!%       &option,&         !1=compute only the real part 2=compute also the imaginary part
-+!!%       &phi2,&           !density
-+!!%       &ucvol)           !cell volume
-  call dotprod_vn(cplex,& !complex density/pot
- &phi2,&           !density
- &b,&              !resulting dorproduct integrated over r
-@@ -870,19 +870,19 @@
- &option,&         !1=compute only the real part 2=compute also the imaginary part
- &sqrtrhor,&           !density
- &ucvol)           !cell volume
--!!$  discr= b*b-four*a*c
--!!$  if(discr > zero) then
--!!$     discr=sqrt(discr)
--!!$     fermi1p=(-b+discr)/(two*a)
--!!$     fermi1m=(-b-discr)/(two*a)
--!!$  else if (discr == zero) then
--!!$     fermi1p=-b/(two*a)
--!!$     fermi1m=-b/(two*a)
--!!$  else
--!!$     fermi1p=zero
--!!$     fermi1m=zero
--!!$  end if
--!!$  dfermi=merge(fermi1p,fermi1m,abs(fermi1p) <= abs(fermi1m))
-+!!%  discr= b*b-four*a*c
-+!!%  if(discr > zero) then
-+!!%     discr=sqrt(discr)
-+!!%     fermi1p=(-b+discr)/(two*a)
-+!!%     fermi1m=(-b-discr)/(two*a)
-+!!%  else if (discr == zero) then
-+!!%     fermi1p=-b/(two*a)
-+!!%     fermi1m=-b/(two*a)
-+!!%  else
-+!!%     fermi1p=zero
-+!!%     fermi1m=zero
-+!!%  end if
-+!!%  dfermi=merge(fermi1p,fermi1m,abs(fermi1p) <= abs(fermi1m))
-  dfermi = -c/b !since the term in a must be neglected !(??)
-  sqrtrhor(:,:)=phi1+dfermi*phi2
- !****************************************************************** !
-@@ -1056,115 +1056,115 @@
- !vtrial fourier
- !vnewfourier
- !ref
--!!$  count=0
--!!$  count1=0
--!!$  count2=0
--!!$  count3=0
--!!$  count4=0
--!!$  count5=0
--!!$  count6=0
--!!$  count7=0
--!!$  count8=0
--!!$  count9=0
--!!$  count10=0
--!!$  count11=0
--!!$  count12=0
--!!$  count13=0
--!!$  count14=0
--!!$  count15=0
--!!$  count16=0
--!!$  count17=0
--!!$  count18=0
--!!$  do ispden=1,nspden
--!!$     do ifft=1,nfftf
--!!$        aa=vrefg(:,ifft,ispden)
--!!$        bb=vin_oldfourier(:,ifft,ispden)-aa
--!!$        cc=newvoutfourier(:,ifft,ispden)-aa
--!!$        principal: if((g2cart(ifft).lt.one).and.(vrefg(1,ifft,ispden)**2+vrefg(2,ifft,ispden)).gt.5d-5) then
--!!$           ong: if(g2cart(ifft).lt.one*0.2) then
--!!$              onv2:if(sqrt(vrefg(1,ifft,ispden)**2+vrefg(2,ifft,ispden)).gt.2d-1) then
--!!$                 if(bb(1)**2+bb(2)**2.lt.cc(1)**2+cc(2)**2) then
--!!$                    count15=count15+1
--!!$                 else
--!!$                    count16=count16+1
--!!$                 end if
--!!$              else if(sqrt(vrefg(1,ifft,ispden)**2+vrefg(2,ifft,ispden)).gt.5d-2) then
--!!$                 if(bb(1)**2+bb(2)**2.lt.cc(1)**2+cc(2)**2) then
--!!$                    count1=count1+1
--!!$                 else
--!!$                    count2=count2+1
--!!$                 end if
--!!$
--!!$              else if(sqrt(vrefg(1,ifft,ispden)**2+vrefg(2,ifft,ispden)).gt.5d-3) then
--!!$                 if(bb(1)**2+bb(2)**2.lt.cc(1)**2+cc(2)**2) then
--!!$                    count3=count3+1
--!!$                 else
--!!$                    count4=count4+1
--!!$                 end if
--!!$              else
--!!$                 if(bb(1)**2+bb(2)**2.lt.cc(1)**2+cc(2)**2) then
--!!$                    count5=count5+1
--!!$                 else
--!!$                    count6=count6+1
--!!$                 end if
--!!$              end if onv2
--!!$           else
--!!$              onv22:if(sqrt(vrefg(1,ifft,ispden)**2+vrefg(2,ifft,ispden)).gt.2d-1) then
--!!$                 if(bb(1)**2+bb(2)**2.lt.cc(1)**2+cc(2)**2) then
--!!$                    count17=count17+1
--!!$                 else
--!!$                    count18=count18+1
--!!$                 end if
--!!$              else if(sqrt(vrefg(1,ifft,ispden)**2+vrefg(2,ifft,ispden)).gt.5d-2) then
--!!$                 if(bb(1)**2+bb(2)**2.lt.cc(1)**2+cc(2)**2) then
--!!$                    count1=count1+1
--!!$                 else
--!!$                    count2=count2+1
--!!$                 end if
--!!$              else if(sqrt(vrefg(1,ifft,ispden)**2+vrefg(2,ifft,ispden)).gt.5d-3) then
--!!$                 if(bb(1)**2+bb(2)**2.lt.cc(1)**2+cc(2)**2) then
--!!$                    count9=count9+1
--!!$                 else
--!!$                    count10=count10+1
--!!$                 end if
--!!$              else
--!!$                 if(bb(1)**2+bb(2)**2.lt.cc(1)**2+cc(2)**2) then
--!!$                    count11=count11+1
--!!$                 else
--!!$                    count12=count12+1
--!!$                 end if
--!!$              end if onv22
--!!$           end if ong
--!!$        end if principal
--!!$        if(abs(vref(ifft,ispden)-vtrial(ifft,ispden)).gt.&
--!!$             &abs(vref(ifft,ispden)-vtrialold(ifft,ispden))) then
--!!$           count14=count14+1
--!!$        else
--!!$           count13=count13+1
--!!$        end if
--!!$
--!!$     end do
--!!$  end do
--!!$  write(1111,*),'---------------------------------------------------------------------------------'
--!!$  write(1111,*),'|           g2<0.2          |           g2<1.0          |'
--!!$  write(1111,*),'|     ok      |    bad      |     ok      |    bad      |  '
--!!$  write(1111,*),'|',count16,'|',count15,'|',count18,'|',count17,'|  ','||V||>2e-1'
--!!$  write(1111,*),'|',count2,'|',count1,'|',count8,'|',count7,'|  ','||V||>5e-2'
--!!$  write(1111,*),'|',count4,'|',count3,'|',count10,'|',count9,'|  ','||V||>5e-3'
--!!$  write(1111,*),'|',count6,'|',count5,'|',count12,'|',count11,'|  ','||V||>5e-5'
--!!$  write(1111,*),'---------------------------------------------------------------------------------'
--!!$  write(0,*),'---------------------------------------------------------------------------------'
--!!$  write(0,*),'|           g2<0.2          |           g2<1.0          |'
--!!$  write(0,*),'|     ok      |    bad      |     ok      |    bad      |  '
--!!$  write(0,*),'|',count16,'|',count15,'|',count18,'|',count17,'|  ','||V||>2e-1'
--!!$  write(0,*),'|',count2,'|',count1,'|',count8,'|',count7,'|  ','||V||>5e-2'
--!!$  write(0,*),'|',count4,'|',count3,'|',count10,'|',count9,'|  ','||V||>5e-3'
--!!$  write(0,*),'|',count6,'|',count5,'|',count12,'|',count11,'|  ','||V||>5e-5'
--!!$  write(0,*),'---------------------------------------------------------------------------------'
--!!$
--!!$
--!!$  write(0,*) 'les mauvais r:',count14,'les bons r',count13
--!!$  write(1111,*) 'les mauvais r:',count14,'les bons r',count13
-+!!%  count=0
-+!!%  count1=0
-+!!%  count2=0
-+!!%  count3=0
-+!!%  count4=0
-+!!%  count5=0
-+!!%  count6=0
-+!!%  count7=0
-+!!%  count8=0
-+!!%  count9=0
-+!!%  count10=0
-+!!%  count11=0
-+!!%  count12=0
-+!!%  count13=0
-+!!%  count14=0
-+!!%  count15=0
-+!!%  count16=0
-+!!%  count17=0
-+!!%  count18=0
-+!!%  do ispden=1,nspden
-+!!%     do ifft=1,nfftf
-+!!%        aa=vrefg(:,ifft,ispden)
-+!!%        bb=vin_oldfourier(:,ifft,ispden)-aa
-+!!%        cc=newvoutfourier(:,ifft,ispden)-aa
-+!!%        principal: if((g2cart(ifft).lt.one).and.(vrefg(1,ifft,ispden)**2+vrefg(2,ifft,ispden)).gt.5d-5) then
-+!!%           ong: if(g2cart(ifft).lt.one*0.2) then
-+!!%              onv2:if(sqrt(vrefg(1,ifft,ispden)**2+vrefg(2,ifft,ispden)).gt.2d-1) then
-+!!%                 if(bb(1)**2+bb(2)**2.lt.cc(1)**2+cc(2)**2) then
-+!!%                    count15=count15+1
-+!!%                 else
-+!!%                    count16=count16+1
-+!!%                 end if
-+!!%              else if(sqrt(vrefg(1,ifft,ispden)**2+vrefg(2,ifft,ispden)).gt.5d-2) then
-+!!%                 if(bb(1)**2+bb(2)**2.lt.cc(1)**2+cc(2)**2) then
-+!!%                    count1=count1+1
-+!!%                 else
-+!!%                    count2=count2+1
-+!!%                 end if
-+!!%
-+!!%              else if(sqrt(vrefg(1,ifft,ispden)**2+vrefg(2,ifft,ispden)).gt.5d-3) then
-+!!%                 if(bb(1)**2+bb(2)**2.lt.cc(1)**2+cc(2)**2) then
-+!!%                    count3=count3+1
-+!!%                 else
-+!!%                    count4=count4+1
-+!!%                 end if
-+!!%              else
-+!!%                 if(bb(1)**2+bb(2)**2.lt.cc(1)**2+cc(2)**2) then
-+!!%                    count5=count5+1
-+!!%                 else
-+!!%                    count6=count6+1
-+!!%                 end if
-+!!%              end if onv2
-+!!%           else
-+!!%              onv22:if(sqrt(vrefg(1,ifft,ispden)**2+vrefg(2,ifft,ispden)).gt.2d-1) then
-+!!%                 if(bb(1)**2+bb(2)**2.lt.cc(1)**2+cc(2)**2) then
-+!!%                    count17=count17+1
-+!!%                 else
-+!!%                    count18=count18+1
-+!!%                 end if
-+!!%              else if(sqrt(vrefg(1,ifft,ispden)**2+vrefg(2,ifft,ispden)).gt.5d-2) then
-+!!%                 if(bb(1)**2+bb(2)**2.lt.cc(1)**2+cc(2)**2) then
-+!!%                    count1=count1+1
-+!!%                 else
-+!!%                    count2=count2+1
-+!!%                 end if
-+!!%              else if(sqrt(vrefg(1,ifft,ispden)**2+vrefg(2,ifft,ispden)).gt.5d-3) then
-+!!%                 if(bb(1)**2+bb(2)**2.lt.cc(1)**2+cc(2)**2) then
-+!!%                    count9=count9+1
-+!!%                 else
-+!!%                    count10=count10+1
-+!!%                 end if
-+!!%              else
-+!!%                 if(bb(1)**2+bb(2)**2.lt.cc(1)**2+cc(2)**2) then
-+!!%                    count11=count11+1
-+!!%                 else
-+!!%                    count12=count12+1
-+!!%                 end if
-+!!%              end if onv22
-+!!%           end if ong
-+!!%        end if principal
-+!!%        if(abs(vref(ifft,ispden)-vtrial(ifft,ispden)).gt.&
-+!!%             &abs(vref(ifft,ispden)-vtrialold(ifft,ispden))) then
-+!!%           count14=count14+1
-+!!%        else
-+!!%           count13=count13+1
-+!!%        end if
-+!!%
-+!!%     end do
-+!!%  end do
-+!!%  write(1111,*),'---------------------------------------------------------------------------------'
-+!!%  write(1111,*),'|           g2<0.2          |           g2<1.0          |'
-+!!%  write(1111,*),'|     ok      |    bad      |     ok      |    bad      |  '
-+!!%  write(1111,*),'|',count16,'|',count15,'|',count18,'|',count17,'|  ','||V||>2e-1'
-+!!%  write(1111,*),'|',count2,'|',count1,'|',count8,'|',count7,'|  ','||V||>5e-2'
-+!!%  write(1111,*),'|',count4,'|',count3,'|',count10,'|',count9,'|  ','||V||>5e-3'
-+!!%  write(1111,*),'|',count6,'|',count5,'|',count12,'|',count11,'|  ','||V||>5e-5'
-+!!%  write(1111,*),'---------------------------------------------------------------------------------'
-+!!%  write(0,*),'---------------------------------------------------------------------------------'
-+!!%  write(0,*),'|           g2<0.2          |           g2<1.0          |'
-+!!%  write(0,*),'|     ok      |    bad      |     ok      |    bad      |  '
-+!!%  write(0,*),'|',count16,'|',count15,'|',count18,'|',count17,'|  ','||V||>2e-1'
-+!!%  write(0,*),'|',count2,'|',count1,'|',count8,'|',count7,'|  ','||V||>5e-2'
-+!!%  write(0,*),'|',count4,'|',count3,'|',count10,'|',count9,'|  ','||V||>5e-3'
-+!!%  write(0,*),'|',count6,'|',count5,'|',count12,'|',count11,'|  ','||V||>5e-5'
-+!!%  write(0,*),'---------------------------------------------------------------------------------'
-+!!%
-+!!%
-+!!%  write(0,*) 'les mauvais r:',count14,'les bons r',count13
-+!!%  write(1111,*) 'les mauvais r:',count14,'les bons r',count13
- !stop
- !----------------------------------------------------------------------------------------------------------
- !last FREE
-diff -Naur abinit-6.4.2.bak/src/68_rsprc/prctfw3.F90 abinit-6.4.2/src/68_rsprc/prctfw3.F90
---- src/68_rsprc/prctfw3.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/68_rsprc/prctfw3.F90	2011-01-05 09:33:04.000000000 +0000
-@@ -170,9 +170,9 @@
- ! *************************************************************************
- 
- !***********************************************************************************
--!Getting the localy averaged non-local potential                                ***
--!$Vnl(r) = [\sum_{n,k} f_{n,k} \psi_{n,k}(r) (Vnl(r,r') |\psi_{n,k}(r')>)]/n(r)$***
--!**********************************************************************************
-+! Getting the localy averaged non-local potential                                ***
-+!%$Vnl(r) = [\sum_{n,k} f_{n,k} \psi_{n,k}(r) (Vnl(r,r') |\psi_{n,k}(r')>)]/n(r)$***
-+!***********************************************************************************
-  rhor=rhor_in
-  qphon=zero
-  xred2=xred
-diff -Naur abinit-6.4.2.bak/src/69_bse/cexch_haydock.F90 abinit-6.4.2/src/69_bse/cexch_haydock.F90
---- src/69_bse/cexch_haydock.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/69_bse/cexch_haydock.F90	2011-01-05 16:47:03.000000000 +0000
-@@ -185,7 +185,7 @@
- ! There is no need to shift the G-sphere as we only have vertical transitions.
-  mgfft_osc   = MAXVAL(ngfft_osc(1:3))
-  fftalga_osc = ngfft_osc(7)/100 !; fftalgc_osc=MOD(ngfft_osc(7),10)
-- use_padfft=0; !$if (fftalga_osc==3) use_padfft=1  ! Padded FFTW3 is safe instead!
-+ use_padfft=0; !%if (fftalga_osc==3) use_padfft=1  ! Padded FFTW3 is safe instead!
-  allocate(gbound(2*mgfft_osc+8,2*use_padfft))
-  if (use_padfft==1) call sphereboundary(gbound,1,Gsph_Max%gvec,mgfft_osc,BSp%npweps)
- 
-@@ -315,8 +315,8 @@
-    do ic=BSp%lomo,BSp%nbnds ! loop over band C 
- !   Symmetry index for IBZ = 1 (in ktabr(:,1)
- 
--    !$call wfd_get_ur(Wfd,iv,ik,spin,wfr1)
--    !$call wfd_get_ur(Wfd,ic,ik,spin,wfr2)
-+    !%call wfd_get_ur(Wfd,iv,ik,spin,wfr1)
-+    !%call wfd_get_ur(Wfd,ic,ik,spin,wfr2)
- 
-     call rho_tw_g(paral_kgb,nspinor,BSp%npweps,nfftot_osc,ngfft_osc,map2sphere,use_padfft,igfftg0,gbound,&
- &     wfnr(:,iv,ik),1,ktabr(:,1),ph_mkt,spinrot_k,& 
-@@ -533,8 +533,8 @@
-       do iv=BSp%lomo,BSp%homo    ! loop over band V
-         do ivp=BSp%lomo,BSp%homo  ! loop over band VP
- 
--          !$call wfd_get_ur(Wfd,ivp,ikp_ibz,spin,wfr1)
--          !$call wfd_get_ur(Wfd,iv ,ik_ibz ,spin,wfr2)
-+          !%call wfd_get_ur(Wfd,ivp,ikp_ibz,spin,wfr1)
-+          !%call wfd_get_ur(Wfd,iv ,ik_ibz ,spin,wfr2)
- 
-           call rho_tw_g(paral_kgb,nspinor,BSp%npweps,nfftot_osc,ngfft_osc,map2sphere,use_padfft,igfftg0,gbound,&
- &           wfnr(:,ivp,ikp_ibz),itim_kp,ktabr_kp,ph_mkpt,spinrot_kp,&
-@@ -556,8 +556,8 @@
-       do icp=BSp%lumo,BSp%nbnds  ! loop over band C_prime
-         do ic=BSp%lumo,BSp%nbnds  ! loop over band C
- 
--          !$call wfd_get_ur(Wfd,icp,ikp_ibz,spin,wfr1)
--          !$call wfd_get_ur(Wfd,ic ,ik_ibz ,spin,wfr2)
-+          !%call wfd_get_ur(Wfd,icp,ikp_ibz,spin,wfr1)
-+          !%call wfd_get_ur(Wfd,ic ,ik_ibz ,spin,wfr2)
- 
-           call rho_tw_g(paral_kgb,nspinor,BSp%npweps,nfftot_osc,ngfft_osc,map2sphere,use_padfft,igfftg0,gbound,&
- &           wfnr(:,icp,ikp_ibz),itim_kp,ktabr_kp,ph_mkpt,spinrot_kp,&
-@@ -613,7 +613,7 @@
- 
- !           then sum on G': sum_G' (rho_c'c(G) W*(G,G'))* rho_v'v(G')
-             http = -faq * DOT_PRODUCT(ctccp(:),rhxtwg_vv(:,ivp,iv))
--            !$http = -faq * xdotc(BSp%npweps,ctccp,1,rhxtwg_vv(:,ivp,iv),1)
-+            !%http = -faq * xdotc(BSp%npweps,ctccp,1,rhxtwg_vv(:,ivp,iv),1)
- 
-             bsh_k(irv,irc,ikp,irvp,ircp) = http
- !           write(*,'("ik,ikp,iv,ivp,ic,icp, it, itp",8I3)')ik,ikp,iv,ivp,ic,icp, it, itp
-@@ -663,7 +663,7 @@
- 
-        ! sum over G
-        ctemp = DOT_PRODUCT(rhotwg1(2:),rhotwg2(2:))
--       !$ctemp = XDOTC(BSp%npweps-1,rhotwg1(2:),1,rhotwg2(2:),1)
-+       !%ctemp = XDOTC(BSp%npweps-1,rhotwg1(2:),1,rhotwg2(2:),1)
-        ctemp = two * ctemp * faq
-                
-        bsh_k(irv,irc,ikp,irvp,ircp)=bsh_k(irv,irc,ikp,irvp,ircp)+ctemp
-diff -Naur abinit-6.4.2.bak/src/69_bse/exceig.F90 abinit-6.4.2/src/69_bse/exceig.F90
---- src/69_bse/exceig.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/69_bse/exceig.F90	2011-01-05 16:48:51.000000000 +0000
-@@ -155,11 +155,11 @@
- 
-    ! Check the size of hamiltonian matrix
-    ! Not possible anymore, this info should be reported in the header.
--   !$read(hreso_unt,rec=((nh*nh + nh)/2)+1) itemp
--   !$if(itemp/=nh) then
--   !$ write(msg,'(a,i0,a,i0,a)')'nt should be ',nh,' but read ',itemp,' wrong file fort.55 *.exh'
--   !$ MSG_ERROR(msg)
--   !$end if
-+   !%read(hreso_unt,rec=((nh*nh + nh)/2)+1) itemp
-+   !%if(itemp/=nh) then
-+   !% write(msg,'(a,i0,a,i0,a)')'nt should be ',nh,' but read ',itemp,' wrong file fort.55 *.exh'
-+   !% MSG_ERROR(msg)
-+   !%end if
- 
-    ! Construct full excitonic Hamiltonian using Hermiticity. file is always in double precision.
-    do itp=1,nh
-@@ -181,7 +181,7 @@
-      call wrtout(std_out," Partial diagonalization via XHEEVX","COLL")
-      abstol=zero; ldz=nh
-      allocate(exc_vec(ldz,nh)) ! TODO Single precision is not available.
--     !$call xheevx("Vectors","All","Upper",nh,exc_mat,vl,vu,il,iu,abstol,mene_found,exc_ene,exc_vec,ldz)
-+     !%call xheevx("Vectors","All","Upper",nh,exc_mat,vl,vu,il,iu,abstol,mene_found,exc_ene,exc_vec,ldz)
-      exc_mat = exc_vec
-      deallocate(exc_vec)
-    end if
-@@ -287,28 +287,28 @@
- 
-    call wrtout(std_out,' Writing eigenvalues/vectors on file: '//TRIM(filbseig),"COLL")
- 
--   !$ Very inefficient coding. Allocate global array to store the distributed eigenvectors  
--   !$ Fill the matrix, then the master node writes the final results on file 
--   !$allocate(exc_mat_dpc(nh,nh), STAT=istat)
--   !$ABI_CHECK(istat==0,'out of memory: excitonic eigenvectors')
--   !$exc_mat_dpc = czero
--
--   !$call slk_matrix_to_global_dpc_2D(Slk_vec,"All",exc_mat_dpc)
--   !$call xsum_master(exc_mat_dpc,master,spaceComm,ierr)
--
--   !$if (my_rank==master) then
--   !$ eig_unt=get_unit()
--   !$ open(eig_unt,file=filbseig,form='unformatted')
--   !$                                                      
--   !$ write(eig_unt) nh
--   !$ write(eig_unt) CMPLX(exc_ene(1:nh),kind=dpc)
--   !$ do mi=1,nh
--   !$  write(eig_unt) CMPLX(exc_mat_dpc(1:nh,mi),kind=dpc)
--   !$ end do
--   !$ close(eig_unt)
--   !$end if
--   !$
--   !$deallocate(exc_mat_dpc)
-+   !% Very inefficient coding. Allocate global array to store the distributed eigenvectors  
-+   !% Fill the matrix, then the master node writes the final results on file 
-+   !%allocate(exc_mat_dpc(nh,nh), STAT=istat)
-+   !%ABI_CHECK(istat==0,'out of memory: excitonic eigenvectors')
-+   !%exc_mat_dpc = czero
-+
-+   !%call slk_matrix_to_global_dpc_2D(Slk_vec,"All",exc_mat_dpc)
-+   !%call xsum_master(exc_mat_dpc,master,spaceComm,ierr)
-+
-+   !%if (my_rank==master) then
-+   !% eig_unt=get_unit()
-+   !% open(eig_unt,file=filbseig,form='unformatted')
-+   !%                                                      
-+   !% write(eig_unt) nh
-+   !% write(eig_unt) CMPLX(exc_ene(1:nh),kind=dpc)
-+   !% do mi=1,nh
-+   !%  write(eig_unt) CMPLX(exc_mat_dpc(1:nh,mi),kind=dpc)
-+   !% end do
-+   !% close(eig_unt)
-+   !%end if
-+   !%
-+   !%deallocate(exc_mat_dpc)
- 
-    ! Write distributed matrix on file tmp_fname using streams instead of Fortran records.
-    tmp_fname=pick_aname()
-@@ -661,8 +661,8 @@
- 
-  ! Check the size of hamiltonian matrix
-  ! Not possible anymore, this info should be reported in the header.
-- !$read(hreso_unt,rec=((nh*nh + nh)/2)+1) itemp
-- !$ABI_CHECK(itemp==nh,'Wrong resonant file')
-+ !%read(hreso_unt,rec=((nh*nh + nh)/2)+1) itemp
-+ !%ABI_CHECK(itemp==nh,'Wrong resonant file')
- 
-  do itp=1,nh
-    do it=1,itp
-@@ -687,8 +687,8 @@
- 
-  ! Check the size of hamiltonian matrix
-  ! Not possible anymore, this info should be reported in the header.
-- !$read(hcoup_unt,rec=((nh*nh + nh)/2)+1) itemp
-- !$ABI_CHECK(itemp==nh,'wrong file .exc')
-+ !%read(hcoup_unt,rec=((nh*nh + nh)/2)+1) itemp
-+ !%ABI_CHECK(itemp==nh,'wrong file .exc')
- 
-  do itp=1,nh
-    do it=1,itp
-@@ -970,28 +970,28 @@
-   ! Fill the matrix, then master node writes the final results on file 
-   ! (better coding requires either scaLAPACK tool or MPI-IO (the later should be much faster).
- 
--  !$allocate(ovlp_dpc(nh2,nh2), STAT=istat)
--  !$ABI_CHECK(istat==0,'out of memory ovlp_dpc')
--  !$ovlp_dpc = czero
--
--  !$call slk_matrix_to_global_dpc_2D(Slk_mat,"All",ovlp_dpc)
--  !$call xsum_master(ovlp_dpc,master,spaceComm,ierr)
--
--  !$if (my_rank==master) then
--  !$ msg=' Writing overlap matrix s^-1 on file '//TRIM(BS_files%exovl)
--  !$ call wrtout(std_out,msg,"PERS")
--
--  !$ ovlp_unt = get_unit()
--  !$ open(unit=ovlp_unt,file=BS_files%exovl,form='unformatted',iostat=ios)
--
--  !$ write(ovlp_unt) nh2
--  !$ do mi=1,nh2 ! write overlap matrix s^-1(mi,:)
--  !$  write(ovlp_unt) CMPLX(ovlp_dpc(mi,:),kind=dpc)
--  !$ end do
--  !$ close(ovlp_unt)
--  !$end if
-+  !%allocate(ovlp_dpc(nh2,nh2), STAT=istat)
-+  !%ABI_CHECK(istat==0,'out of memory ovlp_dpc')
-+  !%ovlp_dpc = czero
-+
-+  !%call slk_matrix_to_global_dpc_2D(Slk_mat,"All",ovlp_dpc)
-+  !%call xsum_master(ovlp_dpc,master,spaceComm,ierr)
-+
-+  !%if (my_rank==master) then
-+  !% msg=' Writing overlap matrix s^-1 on file '//TRIM(BS_files%exovl)
-+  !% call wrtout(std_out,msg,"PERS")
-+
-+  !% ovlp_unt = get_unit()
-+  !% open(unit=ovlp_unt,file=BS_files%exovl,form='unformatted',iostat=ios)
-+
-+  !% write(ovlp_unt) nh2
-+  !% do mi=1,nh2 ! write overlap matrix s^-1(mi,:)
-+  !%  write(ovlp_unt) CMPLX(ovlp_dpc(mi,:),kind=dpc)
-+  !% end do
-+  !% close(ovlp_unt)
-+  !%end if
- 
--  !$deallocate(ovlp_dpc)
-+  !%deallocate(ovlp_dpc)
- 
-   ! Use MPI-IO
-   ! Write distributed matrix on file tmp_fname using streams instead of Fortran records.
-diff -Naur abinit-6.4.2.bak/src/69_bse/setup_bse.F90 abinit-6.4.2/src/69_bse/setup_bse.F90
---- src/69_bse/setup_bse.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/69_bse/setup_bse.F90	2011-01-05 16:50:53.000000000 +0000
-@@ -362,7 +362,7 @@
-  CASE (2)
-    msg= " Model dielectric function not yet coded"
-    MSG_ERROR(msg)
--   !$BSp%wtype = 'wmodel' 
-+   !%BSp%wtype = 'wmodel' 
-  CASE DEFAULT
-    write(msg,'(a,i0)')" Wrong bs_coulomb_term: ",Dtset%bs_coulomb_term
-    MSG_ERROR(msg)
-@@ -715,7 +715,7 @@
- 
-  !TODO call update_occ here
-  ! Occupancies might be zero if NSCF 
-- !$call update_occ(KS_BSt,fixmom,stmbias,Dtset%prtvol)
-+ !%call update_occ(KS_BSt,fixmom,stmbias,Dtset%prtvol)
- 
-  call print_bandstructure(KS_BSt,"Band structure read from the KSS file",unit=std_out,prtvol=Dtset%prtvol)
- 
-diff -Naur abinit-6.4.2.bak/src/77_ddb/eliashberg_1d.F90 abinit-6.4.2/src/77_ddb/eliashberg_1d.F90
---- src/77_ddb/eliashberg_1d.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/77_ddb/eliashberg_1d.F90	2011-01-05 09:36:08.000000000 +0000
-@@ -108,10 +108,10 @@
- 
- !
- !1) use linearized Eliashberg equation to find Tc
--!$ \sum_j \mathbf{M}_{ij} \Delta_j = \zeta \cdot \Delta_i $ $i,j = 1 .. n_{\mathrm{Matsubara}}$
--!$\zeta = 1$ gives T$_c$ $\beta = \frac{1}{\mathrm{T}}$ $\omega_i = (2 i + 1) \pi \mathrm{T}$
--!$ \mathbf{M}_{ij} = \frac{\pi}{\beta} \frac{\lambda (\omega_i - \omega_j)}{Z (\omega_i)}$
--!$ Z (\omega_i) = 1 + \frac{\pi}{\beta \omega_i} \sum_j \lambda(\omega_i - \omega_j) \mathrm{sgn}(\omega_j)$
-+!%$ \sum_j \mathbf{M}_{ij} \Delta_j = \zeta \cdot \Delta_i $ $i,j = 1 .. n_{\mathrm{Matsubara}}$
-+!%$\zeta = 1$ gives T$_c$ $\beta = \frac{1}{\mathrm{T}}$ $\omega_i = (2 i + 1) \pi \mathrm{T}$
-+!%$ \mathbf{M}_{ij} = \frac{\pi}{\beta} \frac{\lambda (\omega_i - \omega_j)}{Z (\omega_i)}$
-+!%$ Z (\omega_i) = 1 + \frac{\pi}{\beta \omega_i} \sum_j \lambda(\omega_i - \omega_j) \mathrm{sgn}(\omega_j)$
- !
- 
- !initial guess for T$_c$ in Hartree (1Ha =3.067e5 K)
-diff -Naur abinit-6.4.2.bak/src/77_ddb/m_eph.F90 abinit-6.4.2/src/77_ddb/m_eph.F90
---- src/77_ddb/m_eph.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/77_ddb/m_eph.F90	2011-01-05 09:34:59.000000000 +0000
-@@ -233,10 +233,10 @@
-  public :: nullify_fermi_surface
-  public :: destroy_fermi_surface
- 
-- !$public :: init_fermi_surface
-- !$public :: wannier_interpolate_fermi_surface
-- !$public :: get_fs_ibz
-- !$public :: bxsf_write_fermi_surface
-+ !%public :: init_fermi_surface
-+ !%public :: wannier_interpolate_fermi_surface
-+ !%public :: get_fs_ibz
-+ !%public :: bxsf_write_fermi_surface
- 
-  ! example:
-  !type(fermi_surface_type),allocatable :: Fsurf(:)
-@@ -325,9 +325,9 @@
- ! Bound Methods: 
-  public :: nullify_gkk
-  public :: destroy_gkk
-- !$ init_gkk
-- !$ read_gkk_from_file
-- !$ get_gkk_full_fsbz        ! complete gkk on the full FS BZ.
-+ !% init_gkk
-+ !% read_gkk_from_file
-+ !% get_gkk_full_fsbz        ! complete gkk on the full FS BZ.
- 
-  interface nullify_gkk
-   module procedure nullify_gkk_0D
-@@ -379,9 +379,9 @@
- ! Bound Methods: 
-  public :: nullify_gkk_handler
-  public :: destroy_gkk_handler
-- !$init_gkk_handler(Gkk,FSurf,Cryst,Cryst,qpt,fname)
-- !$get_gammaq
-- !$symmetrize_gkk_over_perts
-+ !%init_gkk_handler(Gkk,FSurf,Cryst,Cryst,qpt,fname)
-+ !%get_gammaq
-+ !%symmetrize_gkk_over_perts
- 
-  interface nullify_gkk_handler
-   module procedure nullify_gkk_handler_0D
-diff -Naur abinit-6.4.2.bak/src/77_suscep/prtsusd.F90 abinit-6.4.2/src/77_suscep/prtsusd.F90
---- src/77_suscep/prtsusd.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/77_suscep/prtsusd.F90	2011-01-05 08:58:59.000000000 +0000
-@@ -86,7 +86,7 @@
-  allocate(sus_poly(npw_tiny))
- 
- !Scaling for e-e interaction energy
--!$-1/2\pi$ [fluctuation-dissipation theorem] * $4\pi$ [Coulomb interaction] = -2
-+!% $-1/2\pi$ [fluctuation-dissipation theorem] * $4\pi$ [Coulomb interaction] = -2
-  scalefactor=-2._dp ! -1/2pi[fluctuation-dissipation theorem] * 4pi[Coulomb interaction]
- 
- !Directional extrapolation followed by spatial average for G=0 term, using polynomial
-diff -Naur abinit-6.4.2.bak/src/95_drive/bethe_salpeter.F90 abinit-6.4.2/src/95_drive/bethe_salpeter.F90
---- src/95_drive/bethe_salpeter.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/95_drive/bethe_salpeter.F90	2011-01-05 09:03:45.000000000 +0000
-@@ -567,7 +567,7 @@
- 
- !TODO this has to be done in a better way, moreover wont work for PAW
- !Check Vcp!
--!$ call cutoff_density(ngfftf,Dtset%nspden,Dtset%nsppol,Vcp,ks_rhor,MPI_enreg)
-+!% call cutoff_density(ngfftf,Dtset%nspden,Dtset%nsppol,Vcp,ks_rhor,MPI_enreg)
- !
- !=== Additional computation for PAW ===
-  if (Dtset%usepaw==1) then
-diff -Naur abinit-6.4.2.bak/src/95_drive/gw_driver.F90 abinit-6.4.2/src/95_drive/gw_driver.F90
---- src/95_drive/gw_driver.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/95_drive/gw_driver.F90	2011-01-05 09:22:30.000000000 +0000
-@@ -171,7 +171,7 @@
-      if (read_qps1/=0) then ! Change the default.
-        Dtfil%fnameabi_qps=filqps_it1
-      else                   ! Save the IT1 name for GW0 runs
--       !$filqps_it1=TRIM(filnam_ds(3))//'_QPS'
-+       !%filqps_it1=TRIM(filnam_ds(3))//'_QPS'
-        filqps_it1=Dtfil%fnameabi_qps
-      end if
-      !    
-@@ -182,7 +182,7 @@
-      if (read_scr1/=0) then  ! Change the default.
-        Dtfil%fnameabi_scr=filscr_it1
-      else                    ! Save the IT1 name for GW0 runs
--       !$filscr_it1=TRIM(filnam_ds(3))//'_SCR'
-+       !%filscr_it1=TRIM(filnam_ds(3))//'_SCR'
-        filscr_it1=Dtfil%fnameabi_scr
-      end if
-      !    
-@@ -193,7 +193,7 @@
-      if (read_sus1/=0) then ! Change the default.
-        Dtfil%fnameabi_sus=filchi0_it1
-      else                   ! Save the IT1 name for GW0 runs
--       !$filchi0_it1=TRIM(filnam_ds(3))//'_SUS'
-+       !%filchi0_it1=TRIM(filnam_ds(3))//'_SUS'
-        filchi0_it1 =Dtfil%fnameabi_sus
-      end if
-    end if
-diff -Naur abinit-6.4.2.bak/src/95_drive/iofn1.F90 abinit-6.4.2/src/95_drive/iofn1.F90
---- src/95_drive/iofn1.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/95_drive/iofn1.F90	2011-01-05 09:17:55.000000000 +0000
-@@ -197,10 +197,10 @@
-  call filnam_comm(5,filnam,mpi_enreg)
- 
- !MG TODO
--!$call xbarrier_mpi(comm_world)
--!$call timab(48,1,tsec)
--!$call xcast_mpi(filnam,0,comm_world,ierr)
--!$call timab(48,2,tsec)
-+!%call xbarrier_mpi(comm_world)
-+!%call timab(48,1,tsec)
-+!%call xcast_mpi(filnam,0,comm_world,ierr)
-+!%call timab(48,2,tsec)
- 
- !Create a name for the status file, based on filnam(5)
-  filstat=trim(filnam(5))//'_STATUS'
-diff -Naur abinit-6.4.2.bak/src/95_drive/sigma.F90 abinit-6.4.2/src/95_drive/sigma.F90
---- src/95_drive/sigma.F90	2010-12-01 19:47:18.000000000 +0000
-+++ src/95_drive/sigma.F90	2011-01-05 09:17:02.000000000 +0000
-@@ -1505,12 +1505,12 @@
- !pass it to the setup_ppmodel
- !* It would be possible to calculate rho(G) using Paw_pwff, though. Maybe faster but
- !results will depend on the expression used for the matrix elements. This approach is safer.
--!$ if (Psps%usepaw==1.and.Ppm%needs_rhog>0) then
--!$  allocate(ks_rhor_paw(nfftf,Dtset%nspden))
--!$  call denfgr(Cryst%natom,Dtset%nspden,ks_nhat,Cryst%ntypat,Pawfgr,Pawfgrtab,Pawrad,KS_pawrhoij,Pawtab,&
--!$&   ks_rhor,ks_rhor_paw,Psps,Cryst%typat)
--!$  deallocate(ks_rhor_paw)
--!$ end if
-+!% if (Psps%usepaw==1.and.Ppm%needs_rhog>0) then
-+!%  allocate(ks_rhor_paw(nfftf,Dtset%nspden))
-+!%  call denfgr(Cryst%natom,Dtset%nspden,ks_nhat,Cryst%ntypat,Pawfgr,Pawfgrtab,Pawrad,KS_pawrhoij,Pawtab,&
-+!%&   ks_rhor,ks_rhor_paw,Psps,Cryst%typat)
-+!%  deallocate(ks_rhor_paw)
-+!% end if
- 
-  call timab(409,2,tsec) ! getW
- !