public inbox for gentoo-commits@lists.gentoo.org
 help / color / mirror / Atom feed
* [gentoo-commits] proj/sci:master commit in: sci-physics/abinit/files/, sci-physics/abinit/
@ 2013-09-19 11:10 Honza Macháček
  2013-09-26  9:41 ` Honza Macháček
  0 siblings, 1 reply; 10+ messages in thread
From: Honza Macháček @ 2013-09-19 11:10 UTC (permalink / raw
  To: gentoo-commits

commit:     b63f90511ffa380ddb38620953948d2c264b5974
Author:     Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Thu Sep 19 11:07:54 2013 +0000
Commit:     Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Thu Sep 19 11:07:54 2013 +0000
URL:        http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=b63f9051

sci-physics/abinit updated to 7.4.2, the new way of testing adopted. Use of atompaw, bigdft, libxc, and wannier90 made optional, driven by USE flags (atompaw, bigdft, libxc, wannier). USE flag levmar for the new optional Levenberg-Marquardt least-squares algorithm support added. Ebuild cleaned up a bit.

Package-Manager: portage-2.2.1

---
 sci-physics/abinit/ChangeLog                       |  10 +
 .../{abinit-7.2.2.ebuild => abinit-7.4.2.ebuild}   | 277 ++++++++++-----------
 .../abinit/files/7.4.2-levmar_diag_scaling.patch   |  21 ++
 sci-physics/abinit/files/7.4.2-syntax.patch        |  21 ++
 sci-physics/abinit/metadata.xml                    |  31 ++-
 5 files changed, 207 insertions(+), 153 deletions(-)

diff --git a/sci-physics/abinit/ChangeLog b/sci-physics/abinit/ChangeLog
index a46d8e5..0e284ae 100644
--- a/sci-physics/abinit/ChangeLog
+++ b/sci-physics/abinit/ChangeLog
@@ -2,6 +2,16 @@
 # Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
 # $Header: $
 
+*abinit-7.4.2 (19 Sep 2013)
+
+  19 Sep 2013; Honza Macháček <Hloupy.Honza@centrum.cz> -abinit-7.2.2.ebuild,
+  +abinit-7.4.2.ebuild, +files/7.4.2-levmar_diag_scaling.patch,
+  +files/7.4.2-syntax.patch, metadata.xml:
+  Updated to 7.4.2, the new way of testing adopted. Use of atompaw, bigdft,
+  libxc, and wannier90 made optional, driven by USE flags (atompaw, bigdft,
+  libxc, wannier). USE flag levmar for the new optional Levenberg-Marquardt
+  least-squares algorithm support added. Ebuild cleaned up a bit.
+
   20 Jun 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
   +files/6.12.3-gui-makefiles.tbz:
   files/6.12.3-gui-makefiles.tbz put back, its deletion was a mistake.

diff --git a/sci-physics/abinit/abinit-7.2.2.ebuild b/sci-physics/abinit/abinit-7.4.2.ebuild
similarity index 62%
rename from sci-physics/abinit/abinit-7.2.2.ebuild
rename to sci-physics/abinit/abinit-7.4.2.ebuild
index a420f51..41441a6 100644
--- a/sci-physics/abinit/abinit-7.2.2.ebuild
+++ b/sci-physics/abinit/abinit-7.4.2.ebuild
@@ -4,7 +4,9 @@
 
 EAPI=5
 
-inherit autotools-utils eutils flag-o-matic fortran-2 multilib toolchain-funcs
+PYTHON_COMPAT=( python2_7 )
+
+inherit autotools-utils eutils flag-o-matic fortran-2 multilib python-single-r1 toolchain-funcs
 
 DESCRIPTION="Find total energy, charge density and electronic structure using density functional theory"
 HOMEPAGE="http://www.abinit.org/"
@@ -13,45 +15,47 @@ SRC_URI="http://ftp.abinit.org/${P}.tar.gz"
 LICENSE="GPL-2"
 SLOT="0"
 KEYWORDS="~amd64 ~x86"
-IUSE="cuda cuda-double -debug +etsf_io +fftw +fftw-threads +fox gsl gui +hdf5 libabinit mpi +netcdf openmp python -test +threads -vdwxc"
+IUSE="atompaw bigdft cuda cuda-double -debug +etsf_io +fftw +fftw-threads +fox gsl +hdf5 levmar -libabinit libxc -lotf mpi +netcdf openmp python scripts -test +threads -vdwxc wannier"
+
+REQUIRED_USE="scripts? ( ${PYTHON_REQUIRED_USE} )
+	test? ( ${PYTHON_REQUIRED_USE} )"
 
-RDEPEND="~sci-libs/bigdft-abi-1.0.4
-	>=sci-libs/libxc-1.2.0-r1[fortran]
-	>=sci-physics/atompaw-3.0.1.9-r1[libxc]
+RDEPEND="virtual/blas
+	virtual/lapack
+	atompaw? ( >=sci-physics/atompaw-3.0.1.9-r1[libxc?] )
+	bigdft? ( ~sci-libs/bigdft-abi-1.0.4 )
+	cuda? ( dev-util/nvidia-cuda-sdk )
 	etsf_io? ( >=sci-libs/etsf_io-1.0.3-r2 )
+	fftw? (
+		sci-libs/fftw:3.0
+		fftw-threads? ( sci-libs/fftw:3.0[threads] )
+		)
 	fox? ( >=sci-libs/fox-4.1.2-r2[sax] )
+	gsl? ( sci-libs/gsl )
+	hdf5? ( sci-libs/hdf5[fortran] )
+	levmar? ( sci-libs/levmar )
+	libxc? ( >=sci-libs/libxc-2.0.1[fortran] )
 	netcdf? (
+		sci-libs/netcdf[hdf5?]
 		|| (
 			sci-libs/netcdf[fortran]
 			sci-libs/netcdf-fortran
 			)
-		hdf5? (
-			  sci-libs/netcdf[hdf5]
-			  )
-		)
-	hdf5? ( sci-libs/hdf5[fortran] )
-	>=sci-libs/wannier90-1.2-r1
-	virtual/blas
-	virtual/lapack
-	gsl? ( sci-libs/gsl )
-	fftw? (
-		sci-libs/fftw:3.0
-		fftw-threads? ( sci-libs/fftw:3.0[threads] )
 		)
 	mpi? ( virtual/mpi )
-	python? ( dev-python/numpy )
-	cuda? ( dev-util/nvidia-cuda-sdk )"
+	python? (  ${PYTHON_DEPS}
+		dev-python/numpy )
+	scripts? ( ${PYTHON_DEPS}
+		dev-python/numpy
+		dev-python/PyQt4 )
+	wannier? ( >=sci-libs/wannier90-1.2-r1 )"
 DEPEND="${RDEPEND}
 	virtual/pkgconfig
-	gui? ( >=virtual/jdk-1.6.0
-		app-arch/sharutils
-		sys-apps/gawk )
-	dev-perl/Text-Markdown"
+	dev-perl/Text-Markdown
+	test? ( ${PYTHON_DEPS} )"
 
 S=${WORKDIR}/${P%[a-z]}
 
-lat1loc=""
-
 DOCS=( AUTHORS ChangeLog COPYING INSTALL KNOWN_PROBLEMS NEWS PACKAGING
 	README README.ChangeLog README.GPU README.xlf RELNOTES THANKS )
 
@@ -79,7 +83,7 @@ pkg_setup() {
 	# Preprocesor macross can make some lines really long
 	append-fflags -ffree-line-length-none
 
-	# This should be correct.
+	# This should be correct:
 	#   It is gcc-centric because toolchain-funcs.eclass is gcc-centric.
 	#   Should a bug be filed against toolchain-funcs.eclass?
 	# if use openmp; then
@@ -87,7 +91,7 @@ pkg_setup() {
 	#                 die "Please select an openmp capable compiler like gcc[openmp]"
 	# fi
 	#
-	# This is completely wrong.
+	# This is completely wrong:
 	#   If other compilers than Gnu Compiler Collection can be used by portage,
 	#   their support of OpenMP should be properly tested. This code limits the test
 	#   to gcc, and blindly supposes that other compilers do support OpenMP.
@@ -103,6 +107,58 @@ pkg_setup() {
 
 	fortran-2_pkg_setup
 
+	if use openmp; then
+		# based on _fortran-has-openmp() of fortran-2.eclass
+		local code=ebuild-openmp-flags
+		local ret
+		local openmp
+
+		pushd "${T}"
+		cat <<- EOF > "${code}.c"
+		# include <omp.h>
+		main () {
+			int nthreads;
+			nthreads=omp_get_num_threads();
+		}
+		EOF
+
+		for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
+			${CC} ${openmp} "${code}.c" -o "${code}.o" &>> "${T}"/_c_compile_test.log
+			ret=$?
+			(( ${ret} )) || break
+		done
+
+		rm -f "${code}.*"
+		popd
+
+		if (( ${ret} )); then
+			die "Please switch to an openmp compatible C compiler"
+		else
+			export CC="${CC} ${openmp}"
+		fi
+
+		pushd "${T}"
+		cat <<- EOF > "${code}.f"
+		1     call omp_get_num_threads
+		2     end
+		EOF
+
+		for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
+			${FC} ${openmp} "${code}.f" -o "${code}.o" &>> "${T}"/_f_compile_test.log
+			ret=$?
+			(( ${ret} )) || break
+		done
+
+		rm -f "${code}.*"
+		popd
+
+		if (( ${ret} )); then
+			die "Please switch to an openmp compatible fortran compiler"
+		else
+			export FC="${FC} ${openmp}"
+		fi
+	fi
+
 	# Sort out some USE options
 	if use fftw-threads && ! use fftw; then
 		ewarn "fftw-threads set but fftw not used, ignored"
@@ -110,32 +166,9 @@ pkg_setup() {
 	if use cuda-double && ! use cuda; then
 		ewarn "cuda-double set but cuda not used, ignored"
 	fi
-	if use gui; then
-		lat1loc="$(locale |awk '/LC_CTYPE="(.*)"/{sub("LC_CTYPE=\"",""); sub("\" *$", ""); print}')"
-		if locale charmap |grep -i "\<iso885915\?\>"; then
-			einfo "Good, locale compatible with the GUI build"
-		else
-			ewarn "The locale ${lat1loc} incompatible with the GUI build"
-			if latloc=`locale -a| grep -i "\<iso885915\?\>"`; then
-				if echo "${latloc}" |grep -q "^fr"; then
-					lat1loc="$(echo "${latloc}" | grep -im1 "^fr")"
-				else
-					lat1loc="$(echo "${latloc}" | grep -im1 "iso88591")"
-				fi
-				einfo "Will use ${lat1loc} to build the GUI"
-			else
-				ewarn "No ISO-8859-1 nor ISO-8859-15 locale available, the GUI build may crash"
-			fi
-		fi
-	fi
-}
 
-src_unpack() {
-	default_src_unpack
-	if use gui; then
-		pushd "${S}" > /dev/null
-		tar -xjf "${FILESDIR}"/6.12.3-gui-makefiles.tbz
-		popd > /dev/null
+	if use scripts || use test; then
+		python-single-r1_pkg_setup
 	fi
 
 }
@@ -145,45 +178,32 @@ src_prepare() {
 		"${FILESDIR}"/6.2.2-change-default-directories.patch \
 		"${FILESDIR}"/6.12.1-autoconf.patch \
 		"${FILESDIR}"/6.12.1-xmalloc.patch \
-		"${FILESDIR}"/7.0.4-test_dirs.patch
+		"${FILESDIR}"/7.4.2-levmar_diag_scaling.patch \
+		"${FILESDIR}"/7.4.2-syntax.patch
 	eautoreconf
 	sed -e"s/\(grep '\^-\)\(\[LloW\]\)'/\1\\\(\2\\\|pthread\\\)'/g" -i configure
-
-	if use gui; then
-		pushd gui > /dev/null
-		eautoreconf
-		popd > /dev/null
-	fi
 }
 
 src_configure() {
-	local openmp=""
-	if use openmp; then
-		# based on _fortran-has-openmp() of fortran-2.eclass
-		local fcode=ebuild-openmp-flags.f
-		local _fc=$(tc-getFC)
-
-		cat <<- EOF > "${fcode}"
-		1     call omp_get_num_threads
-		2     end
-		EOF
-
-		for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
-			${_fc} ${openmp} "${fcode}" -o "${fcode}.x" && break
-		done
-
-		rm -f "${fcode}.*"
-	fi
-	local libs=""
 	local modules="$(FoX-config --sax --fcflags)"
-	local FoX_libs="${libs} $(FoX-config --sax --libs)"
+	local FoX_libs="$(FoX-config --sax --libs)"
+
 	local trio_flavor=""
 	use etsf_io && trio_flavor="${trio_flavor}+etsf_io"
 	use fox && trio_flavor="${trio_flavor}+fox"
 	use netcdf && trio_flavor="${trio_flavor}+netcdf"
 	test "no${trio_flavor}" = "no" && trio_flavor="none"
+
 	local netcdff_libs="-lnetcdff"
 	use hdf5 && netcdff_libs="${netcdff_libs} -lhdf5_fortran"
+
+	local dft_flavor=""
+	use atompaw && dft_flavor="${dft_flavor}+atompaw"
+	use bigdft && dft_flavor="${dft_flavor}+bigdft"
+	use libxc && dft_flavor="${dft_flavor}+libxc"
+	use wannier && dft_flavor="${dft_flavor}+wannier90"
+	test "no${dft_flavor}" = "no" && dft_flavor="none"
+
 	local fft_flavor="fftw3"
 	local fft_libs=""
 	# The fftw threads support is protected by black magick.
@@ -202,6 +222,7 @@ src_configure() {
 		fft_libs="${fft_libs} $($(tc-getPKG_CONFIG) --libs fftw3)"
 		fft_libs="${fft_libs} $($(tc-getPKG_CONFIG) --libs fftw3f)"
 	fi
+
 	local gpu_flavor="none"
 	if use cuda; then
 		gpu_flavor="cuda-single"
@@ -213,18 +234,20 @@ src_configure() {
 	local myeconfargs=(
 		--enable-clib
 		--enable-exports
-		$(use_enable gui)
 		$(use_enable debug debug enhanced)
 		$(use_enable mpi)
 		$(use_enable mpi mpi-io)
 		$(use_enable openmp)
 		$(use_enable vdwxc)
+		$(use_enable lotf)
 		$(use_enable cuda gpu)
 		"$(use cuda && echo "--with-gpu-flavor=${gpu_flavor}")"
 		"$(use cuda && echo "--with-gpu-prefix=/opt/cuda/")"
 		"$(use gsl && echo "--with-math-flavor=gsl")"
 		"$(use gsl && echo "--with-math-incs=$($(tc-getPKG_CONFIG) --cflags gsl)")"
 		"$(use gsl && echo "--with-math-libs=$($(tc-getPKG_CONFIG) --libs gsl)")"
+		"$(use levmar && echo "--with-algo-flavor=levmar")"
+		"$(use levmar && echo "--with-algo-libs=-llevmar")"
 		--with-linalg-flavor="atlas"
 		--with-linalg-libs="$($(tc-getPKG_CONFIG) --libs lapack)"
 		--with-trio-flavor="${trio_flavor}"
@@ -233,36 +256,26 @@ src_configure() {
 		"$(use fox && echo "--with-fox-incs=${modules}")"
 		"$(use fox && echo "--with-fox-libs=${FoX_libs}")"
 		"$(use etsf_io && echo "--with-etsf-io-incs=${modules}")"
-		"$(use etsf_io && echo "--with-etsf-io-libs=${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="${modules}"
-		--with-bigdft-libs="$($(tc-getPKG_CONFIG) --libs bigdft)"
-		--with-atompaw-incs="${modules}"
-		--with-atompaw-libs="${libs} -latompaw"
-		--with-wannier90-bins="/usr/bin"
-		--with-wannier90-incs="${modules}"
-		--with-wannier90-libs="${libs} -lwannier $($(tc-getPKG_CONFIG) --libs lapack)"
+		"$(use etsf_io && echo "--with-etsf-io-libs=-letsf_io -letsf_io_utils -letsf_io_low_level")"
+		--with-dft-flavor="${dft_flavor}"
+		"$(use atompaw && echo "--with-atompaw-incs=${modules}")"
+		"$(use atompaw && echo "--with-atompaw-libs=-latompaw")"
+		"$(use bigdft && echo "--with-bigdft-incs=${modules}")"
+		"$(use bigdft && echo "--with-bigdft-libs=$($(tc-getPKG_CONFIG) --libs bigdft)")"
+		"$(use libxc && echo "--with-libxc-incs=${modules}")"
+		"$(use libxc && echo "--with-libxc-libs=-lxc")"
+		"$(use wannier && echo "--with-wannier90-bins=/usr/bin")"
+		"$(use wannier && echo "--with-wannier90-incs=${modules}")"
+		"$(use wannier && echo "--with-wannier90-libs=-lwannier $($(tc-getPKG_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=${fft_libs}")"
 		--with-timer-flavor="abinit"
 		LD="$(tc-getLD)"
-		FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} ${openmp} ${modules} -I/usr/include"
+		FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} ${modules} -I/usr/include"
 		)
 
 	MARKDOWN=Markdown.pl autotools-utils_src_configure
-
-	if use gui; then
-		# autotools-utils_src_configure() part expanded
-		_check_build_dir
-		pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
-		mkdir -p gui
-		cd gui
-		ECONF_SOURCE="${S}"/gui econf UUDECODE="uudecode"
-		popd > /dev/null
-	fi
 }
 
 src_compile() {
@@ -275,59 +288,22 @@ src_compile() {
 	# Can Abinit use external libabinit.a?
 	use libabinit && autotools-utils_src_compile libabinit.a
 
-	if use gui; then
-		#autotools-utils_src_compile() expanded
-		# _check_build_dir has already been called
-		pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
-		# now what the function cannot be called to do
-		cd gui
-		LC_CTYPE="${lat1loc}" emake || die "Making GUI failed"
-		popd > /dev/null
-	fi
-
 	sed -i -e's/libatlas/lapack/' "${AUTOTOOLS_BUILD_DIR}"/config.pc
 }
 
 src_test() {
-	einfo "The tests take quite a while, easily several hours"
+	einfo "The tests take quite a while, easily several hours or even days"
 	# autotools-utils_src_test() expanded
 	_check_build_dir
 	pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
 	# again something the autotools-utils function cannot be called to do
 	# now quite a lot of work actually
-	cd tests
-	emake tests_acc || ewarn "Accuracy 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_bs || ewarn "BSE tests failed"
-	emake tests_tddft || ewarn "TDDFT tests failed"
-	emake tests_eph || ewarn "Elphon tests 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 ${testdir}
-			fi
-		done
+	mkdir -p tests
+
+	python2 "${S}"/tests/runtests.py -w tests/ -b "${AUTOTOOLS_BUILD_DIR}"
+
 	popd > /dev/null
 
-	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() {
@@ -338,15 +314,9 @@ src_install() {
 
 	use libabinit && dolib libabinit.a
 
-	if use gui; then
-		pushd gui > /dev/null
-		emake DESTDIR="${D}" install || die "The GUI install failed"
-		popd > /dev/null
-	fi
-
 	if use test; then
-		for dc in tests_summary.txt summary_of_tests.tar; do
-			test -e tests/"${dc}" && dodoc tests/"${dc}" || ewarn "Copying tests results failed"
+		for dc in results.tar.gz results.txt suite_report.html; do
+			test -e tests/"${dc}" && dodoc tests/"${dc}" || ewarn "Copying tests results ${dc} failed"
 		done
 	fi
 
@@ -369,6 +339,11 @@ src_install() {
 		dohtml -r "${HTML_DOCS[@]}" || die "dohtml failed"
 	fi
 
+	if use scripts; then
+		insinto /usr/share/"${P}"
+		doins -r scripts
+	fi
+
 	# Remove libtool files and unnecessary static libs
 	prune_libtool_files
 }

diff --git a/sci-physics/abinit/files/7.4.2-levmar_diag_scaling.patch b/sci-physics/abinit/files/7.4.2-levmar_diag_scaling.patch
new file mode 100644
index 0000000..3461466
--- /dev/null
+++ b/sci-physics/abinit/files/7.4.2-levmar_diag_scaling.patch
@@ -0,0 +1,21 @@
+diff -Naurp abinit-7.4.2.orig/src/02_clib/calling_levmar.c abinit-7.4.2/src/02_clib/calling_levmar.c
+--- abinit-7.4.2.orig/src/02_clib/calling_levmar.c	2013-09-08 07:24:13.000000000 +0000
++++ abinit-7.4.2/src/02_clib/calling_levmar.c	2013-09-16 14:59:06.574702521 +0000
+@@ -149,7 +149,7 @@ double opts[LM_OPTS_SZ], info[LM_INFO_SZ
+   //  if (coeffs[i+2]>-1E-16){ 
+       /* invoke the optimisation function with box boundaries*/
+       ret=dlevmar_bc_dif(dim_screening, coeffs, yvals, c_ncoeffs, c_nvals, \
+-           lower_bounds, upper_bounds, 3000, opts, info, NULL, NULL, \
++           lower_bounds, upper_bounds, NULL, 3000, opts, info, NULL, NULL, \
+            (void *)&adata); // Box boundary conditions without Jacobian
+     //}
+   //}
+@@ -219,7 +219,7 @@ double opts[LM_OPTS_SZ], info[LM_INFO_SZ
+   //  if (coeffs[i+2]>-1E-16){ 
+       /* invoke the optimisation function with box boundaries*/
+       ret=dlevmar_bc_dif(dre_and_im_screening, coeffs, yvals, c_ncoeffs, c_nvals, \
+-           lower_bounds, upper_bounds, 1000, opts, info, NULL, NULL, \
++           lower_bounds, upper_bounds, NULL, 1000, opts, info, NULL, NULL, \
+            (void *)&adata); // Box boundary conditions without Jacobian
+     //}
+   //}

diff --git a/sci-physics/abinit/files/7.4.2-syntax.patch b/sci-physics/abinit/files/7.4.2-syntax.patch
new file mode 100644
index 0000000..87026d9
--- /dev/null
+++ b/sci-physics/abinit/files/7.4.2-syntax.patch
@@ -0,0 +1,21 @@
+diff -Naurp abinit-7.4.2.orig/src/98_main/mrgscr.F90 abinit-7.4.2/src/98_main/mrgscr.F90
+--- abinit-7.4.2.orig/src/98_main/mrgscr.F90	2013-09-08 07:24:13.000000000 +0000
++++ abinit-7.4.2/src/98_main/mrgscr.F90	2013-09-17 10:32:55.212877871 +0000
+@@ -2309,7 +2309,7 @@ program mrgscr
+ 
+          case(2) ! Fit everything
+ 
+-           if (is_scr/=.true.) then
++           if (is_scr.neqv..true.) then
+              write(std_out,'(2(a))') ch10,&
+ &             ' Complete fits can only be done for _SCR file for now. Exiting ...'
+              goto 100
+@@ -2387,7 +2387,7 @@ program mrgscr
+ 
+ !!OMP *** OPENMP SECTION *** Added by MS
+ !$OMP PARALLEL SHARED(Hscr_file,epsm1,nfreqre,epsm1_pole, &
+-!$OMP                 is_scr,npoles,std_out,iqibz,one) &
++!$OMP                 is_scr,npoles,std_out,iqibz) &
+ !$OMP          PRIVATE(ig1,ig2,refval,imfval,phase)
+ !!OMP write(std_out,'(a,i0)') ' Entering openmp loop. Number of threads: ',omp_get_num_threads()
+              ABI_MALLOC(refval,(Hscr_file(1)%nomega))

diff --git a/sci-physics/abinit/metadata.xml b/sci-physics/abinit/metadata.xml
index e8b3b1d..e0342c8 100644
--- a/sci-physics/abinit/metadata.xml
+++ b/sci-physics/abinit/metadata.xml
@@ -15,6 +15,12 @@ Many-Body Perturbation Theory (the GW approximation). In addition to the main
 ABINIT code, different utility programs are provided.
 </longdescription>
   <use>
+    <flag name="atompaw">Enable support for atompaw, a Projector Augmented Waves atomic data generator</flag>
+  </use>
+  <use>
+    <flag name="bigdft">Enable support for BigDFT, DFT package using wavelet basis set</flag>
+  </use>
+  <use>
     <flag name="cuda">Enable support for nVidia CUDA</flag>
   </use>
   <use>
@@ -34,7 +40,16 @@ ABINIT code, different utility programs are provided.
     <flag name="fox">Enable support for FoX Fortran XML library</flag>
   </use>
   <use>
-    <flag name="gui">Build the abinit GUI (requires java)</flag>
+    <flag name="gui">
+      Build the abinit GUI (requires java);
+      since 7.4.x a separate package
+    </flag>
+  </use>
+  <use>
+    <flag name="levmar">
+      Enable support for <pkg>sci-libs/levmar</pkg>,
+      the Levenberg-Marquardt least-squares optimisation
+    </flag>
   </use>
   <use>
     <flag name="libabinit">
@@ -43,6 +58,18 @@ ABINIT code, different utility programs are provided.
   </flag>
   </use>
   <use>
-    <flag name="vdwxc">Activate van der Waals exchange-correlation</flag>
+    <flag name="libxc">Enable support for libxc, an exchange-correlation potentials library</flag>
+  </use>
+  <use>
+    <flag name="lotf">Activate the Learn on The Fly method (LOTF) for Molecular Dynamics</flag>
+  </use>
+  <use>
+    <flag name="scripts">Install helper scripts, mostly Python</flag>
+  </use>
+  <use>
+    <flag name="vdwxc">Activate van der Waals exchange-correlation correction</flag>
+  </use>
+  <use>
+    <flag name="wannier">Enable support for wannier90, a maximally localized Wannier functions (MLWFs) calculator</flag>
   </use>
 </pkgmetadata>


^ permalink raw reply related	[flat|nested] 10+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/abinit/files/, sci-physics/abinit/
@ 2014-07-10  7:07 Honza Macháček
  0 siblings, 0 replies; 10+ messages in thread
From: Honza Macháček @ 2014-07-10  7:07 UTC (permalink / raw
  To: gentoo-commits

commit:     1d3d7a5552332945d6153c3073e42500b59a36b1
Author:     Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Thu Jul 10 07:07:09 2014 +0000
Commit:     Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Thu Jul 10 07:07:09 2014 +0000
URL:        http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=1d3d7a55

Added forgotten patch file 7.6.3-libabinit_options.patch for sci-physics/abinit

Package-Manager: portage-2.2.10

---
 sci-physics/abinit/ChangeLog                       |  5 ++
 .../abinit/files/7.6.3-libabinit_options.patch     | 80 ++++++++++++++++++++++
 2 files changed, 85 insertions(+)

diff --git a/sci-physics/abinit/ChangeLog b/sci-physics/abinit/ChangeLog
index 11dd22a..7c785b6 100644
--- a/sci-physics/abinit/ChangeLog
+++ b/sci-physics/abinit/ChangeLog
@@ -2,6 +2,11 @@
 # Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
 # $Header: $
 
+  10 Jul 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
+  +files/7.6.3-libabinit_options.patch:
+  Added forgotten patch file 7.6.3-libabinit_options.patch for sci-
+  physics/abinit
+
 *abinit-7.6.4 (27 Jun 2014)
 
   27 Jun 2014; Honza Macháček <Hloupy.Honza@centrum.cz> +abinit-7.6.4.ebuild,

diff --git a/sci-physics/abinit/files/7.6.3-libabinit_options.patch b/sci-physics/abinit/files/7.6.3-libabinit_options.patch
new file mode 100644
index 0000000..d97d2dae
--- /dev/null
+++ b/sci-physics/abinit/files/7.6.3-libabinit_options.patch
@@ -0,0 +1,80 @@
+diff -Naurp abinit-7.6.3.orig/Makefile.am abinit-7.6.3/Makefile.am
+--- abinit-7.6.3.orig/Makefile.am	2014-04-06 20:33:21.000000000 +0000
++++ abinit-7.6.3/Makefile.am	2014-05-02 10:33:49.836301391 +0000
+@@ -1622,7 +1622,9 @@ libabinit.a:
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/11_qespresso_ext/lib11_qespresso_ext.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/12_hide_mpi/lib12_hide_mpi.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/14_hidewrite/lib14_hidewrite.a
++if DO_BUILD_15_GPU_TOOLBOX
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/15_gpu_toolbox/lib15_gpu_toolbox.a
++endif
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/16_hideleave/lib16_hideleave.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/18_timing/lib18_timing.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/21_psiesta_noabirule/lib21_psiesta_noabirule.a
+@@ -1642,7 +1644,9 @@ libabinit.a:
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/49_gw_toolbox_oop/lib49_gw_toolbox_oop.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/51_manage_mpi/lib51_manage_mpi.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/52_fft_mpi_noabirule/lib52_fft_mpi_noabirule.a
++if DO_BUILD_52_MANAGE_CUDA
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/52_manage_cuda/lib52_manage_cuda.a
++endif
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/53_abiutil/lib53_abiutil.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/53_ffts/lib53_ffts.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/53_spacepar/lib53_spacepar.a
+@@ -1661,14 +1665,18 @@ libabinit.a:
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/62_wvl_wfs/lib62_wvl_wfs.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/63_bader/lib63_bader.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/64_atompaw/lib64_atompaw.a
++if DO_BUILD_65_LOTF_BASE
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/65_lotf_base/lib65_lotf_base.a
++endif
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/65_nonlocal/lib65_nonlocal.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/65_psp/lib65_psp.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/66_paw/lib66_paw.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/66_wfs/lib66_wfs.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/67_common/lib67_common.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/68_dmft/lib68_dmft.a
++if DO_BUILD_68_LOTF
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/68_lotf/lib68_lotf.a
++endif
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/68_recursion/lib68_recursion.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/68_rsprc/lib68_rsprc.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/69_wfdesc/lib69_wfdesc.a
+diff -Naurp abinit-7.6.3.orig/Makefile.in abinit-7.6.3/Makefile.in
+--- abinit-7.6.3.orig/Makefile.in	2014-04-06 20:33:32.000000000 +0000
++++ abinit-7.6.3/Makefile.in	2014-05-02 11:25:34.961648440 +0000
+@@ -2746,7 +2746,7 @@ libabinit.a:
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/11_qespresso_ext/lib11_qespresso_ext.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/12_hide_mpi/lib12_hide_mpi.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/14_hidewrite/lib14_hidewrite.a
+-	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/15_gpu_toolbox/lib15_gpu_toolbox.a
++@DO_BUILD_15_GPU_TOOLBOX_TRUE@	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/15_gpu_toolbox/lib15_gpu_toolbox.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/16_hideleave/lib16_hideleave.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/18_timing/lib18_timing.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/21_psiesta_noabirule/lib21_psiesta_noabirule.a
+@@ -2766,7 +2766,7 @@ libabinit.a:
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/49_gw_toolbox_oop/lib49_gw_toolbox_oop.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/51_manage_mpi/lib51_manage_mpi.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/52_fft_mpi_noabirule/lib52_fft_mpi_noabirule.a
+-	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/52_manage_cuda/lib52_manage_cuda.a
++@DO_BUILD_52_MANAGE_CUDA_TRUE@	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/52_manage_cuda/lib52_manage_cuda.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/53_abiutil/lib53_abiutil.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/53_ffts/lib53_ffts.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/53_spacepar/lib53_spacepar.a
+@@ -2785,14 +2785,14 @@ libabinit.a:
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/62_wvl_wfs/lib62_wvl_wfs.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/63_bader/lib63_bader.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/64_atompaw/lib64_atompaw.a
+-	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/65_lotf_base/lib65_lotf_base.a
++@DO_BUILD_65_LOTF_BASE_TRUE@	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/65_lotf_base/lib65_lotf_base.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/65_nonlocal/lib65_nonlocal.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/65_psp/lib65_psp.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/66_paw/lib66_paw.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/66_wfs/lib66_wfs.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/67_common/lib67_common.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/68_dmft/lib68_dmft.a
+-	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/68_lotf/lib68_lotf.a
++@DO_BUILD_68_LOTF_TRUE@	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/68_lotf/lib68_lotf.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/68_recursion/lib68_recursion.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/68_rsprc/lib68_rsprc.a
+ 	cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/69_wfdesc/lib69_wfdesc.a


^ permalink raw reply related	[flat|nested] 10+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/abinit/files/, sci-physics/abinit/
@ 2013-10-10 19:12 Honza Macháček
  0 siblings, 0 replies; 10+ messages in thread
From: Honza Macháček @ 2013-10-10 19:12 UTC (permalink / raw
  To: gentoo-commits

commit:     9926a5663d9b945cfa2378e491660c9a5535f86c
Author:     Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Thu Oct 10 19:11:56 2013 +0000
Commit:     Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Thu Oct 10 19:11:56 2013 +0000
URL:        http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=9926a566

sci-physics/abinit-7.4.2 patched to link libstdc++ with the C++ CUDA objects.

Package-Manager: portage-2.2.7

---
 sci-physics/abinit/ChangeLog                        |  4 ++++
 sci-physics/abinit/abinit-7.4.2.ebuild              |  3 ++-
 .../abinit/files/7.4.2-cuda_link_stdc++.patch       | 21 +++++++++++++++++++++
 3 files changed, 27 insertions(+), 1 deletion(-)

diff --git a/sci-physics/abinit/ChangeLog b/sci-physics/abinit/ChangeLog
index 3201370..6baa378 100644
--- a/sci-physics/abinit/ChangeLog
+++ b/sci-physics/abinit/ChangeLog
@@ -2,6 +2,10 @@
 # Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
 # $Header: $
 
+  10 Oct 2013; Honza Macháček <Hloupy.Honza@centrum.cz> abinit-7.4.2.ebuild,
+  +files/7.4.2-cuda_link_stdc++.patch:
+  Added a patch to link libstdc++ with the C++ CUDA objects.
+
   03 Oct 2013; Honza Macháček <Hloupy.Honza@centrum.cz> abinit-7.4.2.ebuild:
   Call python_fix_shebang only conditionally, if USE test (does not work
   without python-single-r1_pkg_setup, which is don only if USE test or

diff --git a/sci-physics/abinit/abinit-7.4.2.ebuild b/sci-physics/abinit/abinit-7.4.2.ebuild
index 119f491..02aa0dd 100644
--- a/sci-physics/abinit/abinit-7.4.2.ebuild
+++ b/sci-physics/abinit/abinit-7.4.2.ebuild
@@ -179,7 +179,8 @@ src_prepare() {
 		"${FILESDIR}"/6.12.1-autoconf.patch \
 		"${FILESDIR}"/6.12.1-xmalloc.patch \
 		"${FILESDIR}"/7.4.2-levmar_diag_scaling.patch \
-		"${FILESDIR}"/7.4.2-syntax.patch
+		"${FILESDIR}"/7.4.2-syntax.patch \
+		"${FILESDIR}"/7.4.2-cuda_link_stdc++.patch
 	eautoreconf
 	sed -e"s/\(grep '\^-\)\(\[LloW\]\)'/\1\\\(\2\\\|pthread\\\)'/g" -i configure
 	use test && python_fix_shebang "${S}"/tests

diff --git a/sci-physics/abinit/files/7.4.2-cuda_link_stdc++.patch b/sci-physics/abinit/files/7.4.2-cuda_link_stdc++.patch
new file mode 100644
index 0000000..225d039
--- /dev/null
+++ b/sci-physics/abinit/files/7.4.2-cuda_link_stdc++.patch
@@ -0,0 +1,21 @@
+diff -Naur abinit-7.4.2.orig/src/98_main/Makefile.am abinit-7.4.2/src/98_main/Makefile.am
+--- src/98_main/Makefile.am	2013-09-08 07:27:21.000000000 +0000
++++ src/98_main/Makefile.am	2013-10-10 12:20:26.678606398 +0000
+@@ -37,7 +37,7 @@
+ LIB_12_HIDE_MPI = $(top_builddir)/src/12_hide_mpi/lib12_hide_mpi.a
+ LIB_14_HIDEWRITE = $(top_builddir)/src/14_hidewrite/lib14_hidewrite.a
+ if DO_BUILD_15_GPU_TOOLBOX
+- LIB_15_GPU_TOOLBOX = $(top_builddir)/src/15_gpu_toolbox/lib15_gpu_toolbox.a
++ LIB_15_GPU_TOOLBOX = $(top_builddir)/src/15_gpu_toolbox/lib15_gpu_toolbox.a -lstdc++
+ else
+  LIB_15_GPU_TOOLBOX =
+ endif
+@@ -59,7 +59,7 @@
+ LIB_51_MANAGE_MPI = $(top_builddir)/src/51_manage_mpi/lib51_manage_mpi.a
+ LIB_52_FFT_MPI_NOABIRULE = $(top_builddir)/src/52_fft_mpi_noabirule/lib52_fft_mpi_noabirule.a
+ if DO_BUILD_52_MANAGE_CUDA
+- LIB_52_MANAGE_CUDA = $(top_builddir)/src/52_manage_cuda/lib52_manage_cuda.a
++ LIB_52_MANAGE_CUDA = $(top_builddir)/src/52_manage_cuda/lib52_manage_cuda.a -lstdc++
+ else
+  LIB_52_MANAGE_CUDA =
+ endif


^ permalink raw reply related	[flat|nested] 10+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/abinit/files/, sci-physics/abinit/
@ 2013-09-20  9:48 Justin Lecher
  0 siblings, 0 replies; 10+ messages in thread
From: Justin Lecher @ 2013-09-20  9:48 UTC (permalink / raw
  To: gentoo-commits

commit:     54179a5d8e2a97e9d798969df53ae6b35cfb21e6
Author:     Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Thu Sep 19 11:07:54 2013 +0000
Commit:     Justin Lecher <jlec <AT> gentoo <DOT> org>
CommitDate: Fri Sep 20 09:46:51 2013 +0000
URL:        http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=54179a5d

sci-physics/abinit updated to 7.4.2, the new way of testing adopted. Use of atompaw, bigdft, libxc, and wannier90 made optional, driven by USE flags (atompaw, bigdft, libxc, wannier). USE flag levmar for the new optional Levenberg-Marquardt least-squares algorithm support added. Ebuild cleaned up a bit.

Package-Manager: portage-2.2.1

---
 sci-physics/abinit/ChangeLog                       |  10 +
 .../{abinit-7.2.2.ebuild => abinit-7.4.2.ebuild}   | 277 ++++++++++-----------
 .../abinit/files/7.4.2-levmar_diag_scaling.patch   |  21 ++
 sci-physics/abinit/files/7.4.2-syntax.patch        |  21 ++
 sci-physics/abinit/metadata.xml                    |  31 ++-
 5 files changed, 207 insertions(+), 153 deletions(-)

diff --git a/sci-physics/abinit/ChangeLog b/sci-physics/abinit/ChangeLog
index a46d8e5..0e284ae 100644
--- a/sci-physics/abinit/ChangeLog
+++ b/sci-physics/abinit/ChangeLog
@@ -2,6 +2,16 @@
 # Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
 # $Header: $
 
+*abinit-7.4.2 (19 Sep 2013)
+
+  19 Sep 2013; Honza Macháček <Hloupy.Honza@centrum.cz> -abinit-7.2.2.ebuild,
+  +abinit-7.4.2.ebuild, +files/7.4.2-levmar_diag_scaling.patch,
+  +files/7.4.2-syntax.patch, metadata.xml:
+  Updated to 7.4.2, the new way of testing adopted. Use of atompaw, bigdft,
+  libxc, and wannier90 made optional, driven by USE flags (atompaw, bigdft,
+  libxc, wannier). USE flag levmar for the new optional Levenberg-Marquardt
+  least-squares algorithm support added. Ebuild cleaned up a bit.
+
   20 Jun 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
   +files/6.12.3-gui-makefiles.tbz:
   files/6.12.3-gui-makefiles.tbz put back, its deletion was a mistake.

diff --git a/sci-physics/abinit/abinit-7.2.2.ebuild b/sci-physics/abinit/abinit-7.4.2.ebuild
similarity index 62%
rename from sci-physics/abinit/abinit-7.2.2.ebuild
rename to sci-physics/abinit/abinit-7.4.2.ebuild
index a420f51..41441a6 100644
--- a/sci-physics/abinit/abinit-7.2.2.ebuild
+++ b/sci-physics/abinit/abinit-7.4.2.ebuild
@@ -4,7 +4,9 @@
 
 EAPI=5
 
-inherit autotools-utils eutils flag-o-matic fortran-2 multilib toolchain-funcs
+PYTHON_COMPAT=( python2_7 )
+
+inherit autotools-utils eutils flag-o-matic fortran-2 multilib python-single-r1 toolchain-funcs
 
 DESCRIPTION="Find total energy, charge density and electronic structure using density functional theory"
 HOMEPAGE="http://www.abinit.org/"
@@ -13,45 +15,47 @@ SRC_URI="http://ftp.abinit.org/${P}.tar.gz"
 LICENSE="GPL-2"
 SLOT="0"
 KEYWORDS="~amd64 ~x86"
-IUSE="cuda cuda-double -debug +etsf_io +fftw +fftw-threads +fox gsl gui +hdf5 libabinit mpi +netcdf openmp python -test +threads -vdwxc"
+IUSE="atompaw bigdft cuda cuda-double -debug +etsf_io +fftw +fftw-threads +fox gsl +hdf5 levmar -libabinit libxc -lotf mpi +netcdf openmp python scripts -test +threads -vdwxc wannier"
+
+REQUIRED_USE="scripts? ( ${PYTHON_REQUIRED_USE} )
+	test? ( ${PYTHON_REQUIRED_USE} )"
 
-RDEPEND="~sci-libs/bigdft-abi-1.0.4
-	>=sci-libs/libxc-1.2.0-r1[fortran]
-	>=sci-physics/atompaw-3.0.1.9-r1[libxc]
+RDEPEND="virtual/blas
+	virtual/lapack
+	atompaw? ( >=sci-physics/atompaw-3.0.1.9-r1[libxc?] )
+	bigdft? ( ~sci-libs/bigdft-abi-1.0.4 )
+	cuda? ( dev-util/nvidia-cuda-sdk )
 	etsf_io? ( >=sci-libs/etsf_io-1.0.3-r2 )
+	fftw? (
+		sci-libs/fftw:3.0
+		fftw-threads? ( sci-libs/fftw:3.0[threads] )
+		)
 	fox? ( >=sci-libs/fox-4.1.2-r2[sax] )
+	gsl? ( sci-libs/gsl )
+	hdf5? ( sci-libs/hdf5[fortran] )
+	levmar? ( sci-libs/levmar )
+	libxc? ( >=sci-libs/libxc-2.0.1[fortran] )
 	netcdf? (
+		sci-libs/netcdf[hdf5?]
 		|| (
 			sci-libs/netcdf[fortran]
 			sci-libs/netcdf-fortran
 			)
-		hdf5? (
-			  sci-libs/netcdf[hdf5]
-			  )
-		)
-	hdf5? ( sci-libs/hdf5[fortran] )
-	>=sci-libs/wannier90-1.2-r1
-	virtual/blas
-	virtual/lapack
-	gsl? ( sci-libs/gsl )
-	fftw? (
-		sci-libs/fftw:3.0
-		fftw-threads? ( sci-libs/fftw:3.0[threads] )
 		)
 	mpi? ( virtual/mpi )
-	python? ( dev-python/numpy )
-	cuda? ( dev-util/nvidia-cuda-sdk )"
+	python? (  ${PYTHON_DEPS}
+		dev-python/numpy )
+	scripts? ( ${PYTHON_DEPS}
+		dev-python/numpy
+		dev-python/PyQt4 )
+	wannier? ( >=sci-libs/wannier90-1.2-r1 )"
 DEPEND="${RDEPEND}
 	virtual/pkgconfig
-	gui? ( >=virtual/jdk-1.6.0
-		app-arch/sharutils
-		sys-apps/gawk )
-	dev-perl/Text-Markdown"
+	dev-perl/Text-Markdown
+	test? ( ${PYTHON_DEPS} )"
 
 S=${WORKDIR}/${P%[a-z]}
 
-lat1loc=""
-
 DOCS=( AUTHORS ChangeLog COPYING INSTALL KNOWN_PROBLEMS NEWS PACKAGING
 	README README.ChangeLog README.GPU README.xlf RELNOTES THANKS )
 
@@ -79,7 +83,7 @@ pkg_setup() {
 	# Preprocesor macross can make some lines really long
 	append-fflags -ffree-line-length-none
 
-	# This should be correct.
+	# This should be correct:
 	#   It is gcc-centric because toolchain-funcs.eclass is gcc-centric.
 	#   Should a bug be filed against toolchain-funcs.eclass?
 	# if use openmp; then
@@ -87,7 +91,7 @@ pkg_setup() {
 	#                 die "Please select an openmp capable compiler like gcc[openmp]"
 	# fi
 	#
-	# This is completely wrong.
+	# This is completely wrong:
 	#   If other compilers than Gnu Compiler Collection can be used by portage,
 	#   their support of OpenMP should be properly tested. This code limits the test
 	#   to gcc, and blindly supposes that other compilers do support OpenMP.
@@ -103,6 +107,58 @@ pkg_setup() {
 
 	fortran-2_pkg_setup
 
+	if use openmp; then
+		# based on _fortran-has-openmp() of fortran-2.eclass
+		local code=ebuild-openmp-flags
+		local ret
+		local openmp
+
+		pushd "${T}"
+		cat <<- EOF > "${code}.c"
+		# include <omp.h>
+		main () {
+			int nthreads;
+			nthreads=omp_get_num_threads();
+		}
+		EOF
+
+		for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
+			${CC} ${openmp} "${code}.c" -o "${code}.o" &>> "${T}"/_c_compile_test.log
+			ret=$?
+			(( ${ret} )) || break
+		done
+
+		rm -f "${code}.*"
+		popd
+
+		if (( ${ret} )); then
+			die "Please switch to an openmp compatible C compiler"
+		else
+			export CC="${CC} ${openmp}"
+		fi
+
+		pushd "${T}"
+		cat <<- EOF > "${code}.f"
+		1     call omp_get_num_threads
+		2     end
+		EOF
+
+		for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
+			${FC} ${openmp} "${code}.f" -o "${code}.o" &>> "${T}"/_f_compile_test.log
+			ret=$?
+			(( ${ret} )) || break
+		done
+
+		rm -f "${code}.*"
+		popd
+
+		if (( ${ret} )); then
+			die "Please switch to an openmp compatible fortran compiler"
+		else
+			export FC="${FC} ${openmp}"
+		fi
+	fi
+
 	# Sort out some USE options
 	if use fftw-threads && ! use fftw; then
 		ewarn "fftw-threads set but fftw not used, ignored"
@@ -110,32 +166,9 @@ pkg_setup() {
 	if use cuda-double && ! use cuda; then
 		ewarn "cuda-double set but cuda not used, ignored"
 	fi
-	if use gui; then
-		lat1loc="$(locale |awk '/LC_CTYPE="(.*)"/{sub("LC_CTYPE=\"",""); sub("\" *$", ""); print}')"
-		if locale charmap |grep -i "\<iso885915\?\>"; then
-			einfo "Good, locale compatible with the GUI build"
-		else
-			ewarn "The locale ${lat1loc} incompatible with the GUI build"
-			if latloc=`locale -a| grep -i "\<iso885915\?\>"`; then
-				if echo "${latloc}" |grep -q "^fr"; then
-					lat1loc="$(echo "${latloc}" | grep -im1 "^fr")"
-				else
-					lat1loc="$(echo "${latloc}" | grep -im1 "iso88591")"
-				fi
-				einfo "Will use ${lat1loc} to build the GUI"
-			else
-				ewarn "No ISO-8859-1 nor ISO-8859-15 locale available, the GUI build may crash"
-			fi
-		fi
-	fi
-}
 
-src_unpack() {
-	default_src_unpack
-	if use gui; then
-		pushd "${S}" > /dev/null
-		tar -xjf "${FILESDIR}"/6.12.3-gui-makefiles.tbz
-		popd > /dev/null
+	if use scripts || use test; then
+		python-single-r1_pkg_setup
 	fi
 
 }
@@ -145,45 +178,32 @@ src_prepare() {
 		"${FILESDIR}"/6.2.2-change-default-directories.patch \
 		"${FILESDIR}"/6.12.1-autoconf.patch \
 		"${FILESDIR}"/6.12.1-xmalloc.patch \
-		"${FILESDIR}"/7.0.4-test_dirs.patch
+		"${FILESDIR}"/7.4.2-levmar_diag_scaling.patch \
+		"${FILESDIR}"/7.4.2-syntax.patch
 	eautoreconf
 	sed -e"s/\(grep '\^-\)\(\[LloW\]\)'/\1\\\(\2\\\|pthread\\\)'/g" -i configure
-
-	if use gui; then
-		pushd gui > /dev/null
-		eautoreconf
-		popd > /dev/null
-	fi
 }
 
 src_configure() {
-	local openmp=""
-	if use openmp; then
-		# based on _fortran-has-openmp() of fortran-2.eclass
-		local fcode=ebuild-openmp-flags.f
-		local _fc=$(tc-getFC)
-
-		cat <<- EOF > "${fcode}"
-		1     call omp_get_num_threads
-		2     end
-		EOF
-
-		for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
-			${_fc} ${openmp} "${fcode}" -o "${fcode}.x" && break
-		done
-
-		rm -f "${fcode}.*"
-	fi
-	local libs=""
 	local modules="$(FoX-config --sax --fcflags)"
-	local FoX_libs="${libs} $(FoX-config --sax --libs)"
+	local FoX_libs="$(FoX-config --sax --libs)"
+
 	local trio_flavor=""
 	use etsf_io && trio_flavor="${trio_flavor}+etsf_io"
 	use fox && trio_flavor="${trio_flavor}+fox"
 	use netcdf && trio_flavor="${trio_flavor}+netcdf"
 	test "no${trio_flavor}" = "no" && trio_flavor="none"
+
 	local netcdff_libs="-lnetcdff"
 	use hdf5 && netcdff_libs="${netcdff_libs} -lhdf5_fortran"
+
+	local dft_flavor=""
+	use atompaw && dft_flavor="${dft_flavor}+atompaw"
+	use bigdft && dft_flavor="${dft_flavor}+bigdft"
+	use libxc && dft_flavor="${dft_flavor}+libxc"
+	use wannier && dft_flavor="${dft_flavor}+wannier90"
+	test "no${dft_flavor}" = "no" && dft_flavor="none"
+
 	local fft_flavor="fftw3"
 	local fft_libs=""
 	# The fftw threads support is protected by black magick.
@@ -202,6 +222,7 @@ src_configure() {
 		fft_libs="${fft_libs} $($(tc-getPKG_CONFIG) --libs fftw3)"
 		fft_libs="${fft_libs} $($(tc-getPKG_CONFIG) --libs fftw3f)"
 	fi
+
 	local gpu_flavor="none"
 	if use cuda; then
 		gpu_flavor="cuda-single"
@@ -213,18 +234,20 @@ src_configure() {
 	local myeconfargs=(
 		--enable-clib
 		--enable-exports
-		$(use_enable gui)
 		$(use_enable debug debug enhanced)
 		$(use_enable mpi)
 		$(use_enable mpi mpi-io)
 		$(use_enable openmp)
 		$(use_enable vdwxc)
+		$(use_enable lotf)
 		$(use_enable cuda gpu)
 		"$(use cuda && echo "--with-gpu-flavor=${gpu_flavor}")"
 		"$(use cuda && echo "--with-gpu-prefix=/opt/cuda/")"
 		"$(use gsl && echo "--with-math-flavor=gsl")"
 		"$(use gsl && echo "--with-math-incs=$($(tc-getPKG_CONFIG) --cflags gsl)")"
 		"$(use gsl && echo "--with-math-libs=$($(tc-getPKG_CONFIG) --libs gsl)")"
+		"$(use levmar && echo "--with-algo-flavor=levmar")"
+		"$(use levmar && echo "--with-algo-libs=-llevmar")"
 		--with-linalg-flavor="atlas"
 		--with-linalg-libs="$($(tc-getPKG_CONFIG) --libs lapack)"
 		--with-trio-flavor="${trio_flavor}"
@@ -233,36 +256,26 @@ src_configure() {
 		"$(use fox && echo "--with-fox-incs=${modules}")"
 		"$(use fox && echo "--with-fox-libs=${FoX_libs}")"
 		"$(use etsf_io && echo "--with-etsf-io-incs=${modules}")"
-		"$(use etsf_io && echo "--with-etsf-io-libs=${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="${modules}"
-		--with-bigdft-libs="$($(tc-getPKG_CONFIG) --libs bigdft)"
-		--with-atompaw-incs="${modules}"
-		--with-atompaw-libs="${libs} -latompaw"
-		--with-wannier90-bins="/usr/bin"
-		--with-wannier90-incs="${modules}"
-		--with-wannier90-libs="${libs} -lwannier $($(tc-getPKG_CONFIG) --libs lapack)"
+		"$(use etsf_io && echo "--with-etsf-io-libs=-letsf_io -letsf_io_utils -letsf_io_low_level")"
+		--with-dft-flavor="${dft_flavor}"
+		"$(use atompaw && echo "--with-atompaw-incs=${modules}")"
+		"$(use atompaw && echo "--with-atompaw-libs=-latompaw")"
+		"$(use bigdft && echo "--with-bigdft-incs=${modules}")"
+		"$(use bigdft && echo "--with-bigdft-libs=$($(tc-getPKG_CONFIG) --libs bigdft)")"
+		"$(use libxc && echo "--with-libxc-incs=${modules}")"
+		"$(use libxc && echo "--with-libxc-libs=-lxc")"
+		"$(use wannier && echo "--with-wannier90-bins=/usr/bin")"
+		"$(use wannier && echo "--with-wannier90-incs=${modules}")"
+		"$(use wannier && echo "--with-wannier90-libs=-lwannier $($(tc-getPKG_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=${fft_libs}")"
 		--with-timer-flavor="abinit"
 		LD="$(tc-getLD)"
-		FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} ${openmp} ${modules} -I/usr/include"
+		FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} ${modules} -I/usr/include"
 		)
 
 	MARKDOWN=Markdown.pl autotools-utils_src_configure
-
-	if use gui; then
-		# autotools-utils_src_configure() part expanded
-		_check_build_dir
-		pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
-		mkdir -p gui
-		cd gui
-		ECONF_SOURCE="${S}"/gui econf UUDECODE="uudecode"
-		popd > /dev/null
-	fi
 }
 
 src_compile() {
@@ -275,59 +288,22 @@ src_compile() {
 	# Can Abinit use external libabinit.a?
 	use libabinit && autotools-utils_src_compile libabinit.a
 
-	if use gui; then
-		#autotools-utils_src_compile() expanded
-		# _check_build_dir has already been called
-		pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
-		# now what the function cannot be called to do
-		cd gui
-		LC_CTYPE="${lat1loc}" emake || die "Making GUI failed"
-		popd > /dev/null
-	fi
-
 	sed -i -e's/libatlas/lapack/' "${AUTOTOOLS_BUILD_DIR}"/config.pc
 }
 
 src_test() {
-	einfo "The tests take quite a while, easily several hours"
+	einfo "The tests take quite a while, easily several hours or even days"
 	# autotools-utils_src_test() expanded
 	_check_build_dir
 	pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
 	# again something the autotools-utils function cannot be called to do
 	# now quite a lot of work actually
-	cd tests
-	emake tests_acc || ewarn "Accuracy 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_bs || ewarn "BSE tests failed"
-	emake tests_tddft || ewarn "TDDFT tests failed"
-	emake tests_eph || ewarn "Elphon tests 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 ${testdir}
-			fi
-		done
+	mkdir -p tests
+
+	python2 "${S}"/tests/runtests.py -w tests/ -b "${AUTOTOOLS_BUILD_DIR}"
+
 	popd > /dev/null
 
-	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() {
@@ -338,15 +314,9 @@ src_install() {
 
 	use libabinit && dolib libabinit.a
 
-	if use gui; then
-		pushd gui > /dev/null
-		emake DESTDIR="${D}" install || die "The GUI install failed"
-		popd > /dev/null
-	fi
-
 	if use test; then
-		for dc in tests_summary.txt summary_of_tests.tar; do
-			test -e tests/"${dc}" && dodoc tests/"${dc}" || ewarn "Copying tests results failed"
+		for dc in results.tar.gz results.txt suite_report.html; do
+			test -e tests/"${dc}" && dodoc tests/"${dc}" || ewarn "Copying tests results ${dc} failed"
 		done
 	fi
 
@@ -369,6 +339,11 @@ src_install() {
 		dohtml -r "${HTML_DOCS[@]}" || die "dohtml failed"
 	fi
 
+	if use scripts; then
+		insinto /usr/share/"${P}"
+		doins -r scripts
+	fi
+
 	# Remove libtool files and unnecessary static libs
 	prune_libtool_files
 }

diff --git a/sci-physics/abinit/files/7.4.2-levmar_diag_scaling.patch b/sci-physics/abinit/files/7.4.2-levmar_diag_scaling.patch
new file mode 100644
index 0000000..3461466
--- /dev/null
+++ b/sci-physics/abinit/files/7.4.2-levmar_diag_scaling.patch
@@ -0,0 +1,21 @@
+diff -Naurp abinit-7.4.2.orig/src/02_clib/calling_levmar.c abinit-7.4.2/src/02_clib/calling_levmar.c
+--- abinit-7.4.2.orig/src/02_clib/calling_levmar.c	2013-09-08 07:24:13.000000000 +0000
++++ abinit-7.4.2/src/02_clib/calling_levmar.c	2013-09-16 14:59:06.574702521 +0000
+@@ -149,7 +149,7 @@ double opts[LM_OPTS_SZ], info[LM_INFO_SZ
+   //  if (coeffs[i+2]>-1E-16){ 
+       /* invoke the optimisation function with box boundaries*/
+       ret=dlevmar_bc_dif(dim_screening, coeffs, yvals, c_ncoeffs, c_nvals, \
+-           lower_bounds, upper_bounds, 3000, opts, info, NULL, NULL, \
++           lower_bounds, upper_bounds, NULL, 3000, opts, info, NULL, NULL, \
+            (void *)&adata); // Box boundary conditions without Jacobian
+     //}
+   //}
+@@ -219,7 +219,7 @@ double opts[LM_OPTS_SZ], info[LM_INFO_SZ
+   //  if (coeffs[i+2]>-1E-16){ 
+       /* invoke the optimisation function with box boundaries*/
+       ret=dlevmar_bc_dif(dre_and_im_screening, coeffs, yvals, c_ncoeffs, c_nvals, \
+-           lower_bounds, upper_bounds, 1000, opts, info, NULL, NULL, \
++           lower_bounds, upper_bounds, NULL, 1000, opts, info, NULL, NULL, \
+            (void *)&adata); // Box boundary conditions without Jacobian
+     //}
+   //}

diff --git a/sci-physics/abinit/files/7.4.2-syntax.patch b/sci-physics/abinit/files/7.4.2-syntax.patch
new file mode 100644
index 0000000..87026d9
--- /dev/null
+++ b/sci-physics/abinit/files/7.4.2-syntax.patch
@@ -0,0 +1,21 @@
+diff -Naurp abinit-7.4.2.orig/src/98_main/mrgscr.F90 abinit-7.4.2/src/98_main/mrgscr.F90
+--- abinit-7.4.2.orig/src/98_main/mrgscr.F90	2013-09-08 07:24:13.000000000 +0000
++++ abinit-7.4.2/src/98_main/mrgscr.F90	2013-09-17 10:32:55.212877871 +0000
+@@ -2309,7 +2309,7 @@ program mrgscr
+ 
+          case(2) ! Fit everything
+ 
+-           if (is_scr/=.true.) then
++           if (is_scr.neqv..true.) then
+              write(std_out,'(2(a))') ch10,&
+ &             ' Complete fits can only be done for _SCR file for now. Exiting ...'
+              goto 100
+@@ -2387,7 +2387,7 @@ program mrgscr
+ 
+ !!OMP *** OPENMP SECTION *** Added by MS
+ !$OMP PARALLEL SHARED(Hscr_file,epsm1,nfreqre,epsm1_pole, &
+-!$OMP                 is_scr,npoles,std_out,iqibz,one) &
++!$OMP                 is_scr,npoles,std_out,iqibz) &
+ !$OMP          PRIVATE(ig1,ig2,refval,imfval,phase)
+ !!OMP write(std_out,'(a,i0)') ' Entering openmp loop. Number of threads: ',omp_get_num_threads()
+              ABI_MALLOC(refval,(Hscr_file(1)%nomega))

diff --git a/sci-physics/abinit/metadata.xml b/sci-physics/abinit/metadata.xml
index e8b3b1d..e0342c8 100644
--- a/sci-physics/abinit/metadata.xml
+++ b/sci-physics/abinit/metadata.xml
@@ -15,6 +15,12 @@ Many-Body Perturbation Theory (the GW approximation). In addition to the main
 ABINIT code, different utility programs are provided.
 </longdescription>
   <use>
+    <flag name="atompaw">Enable support for atompaw, a Projector Augmented Waves atomic data generator</flag>
+  </use>
+  <use>
+    <flag name="bigdft">Enable support for BigDFT, DFT package using wavelet basis set</flag>
+  </use>
+  <use>
     <flag name="cuda">Enable support for nVidia CUDA</flag>
   </use>
   <use>
@@ -34,7 +40,16 @@ ABINIT code, different utility programs are provided.
     <flag name="fox">Enable support for FoX Fortran XML library</flag>
   </use>
   <use>
-    <flag name="gui">Build the abinit GUI (requires java)</flag>
+    <flag name="gui">
+      Build the abinit GUI (requires java);
+      since 7.4.x a separate package
+    </flag>
+  </use>
+  <use>
+    <flag name="levmar">
+      Enable support for <pkg>sci-libs/levmar</pkg>,
+      the Levenberg-Marquardt least-squares optimisation
+    </flag>
   </use>
   <use>
     <flag name="libabinit">
@@ -43,6 +58,18 @@ ABINIT code, different utility programs are provided.
   </flag>
   </use>
   <use>
-    <flag name="vdwxc">Activate van der Waals exchange-correlation</flag>
+    <flag name="libxc">Enable support for libxc, an exchange-correlation potentials library</flag>
+  </use>
+  <use>
+    <flag name="lotf">Activate the Learn on The Fly method (LOTF) for Molecular Dynamics</flag>
+  </use>
+  <use>
+    <flag name="scripts">Install helper scripts, mostly Python</flag>
+  </use>
+  <use>
+    <flag name="vdwxc">Activate van der Waals exchange-correlation correction</flag>
+  </use>
+  <use>
+    <flag name="wannier">Enable support for wannier90, a maximally localized Wannier functions (MLWFs) calculator</flag>
   </use>
 </pkgmetadata>


^ permalink raw reply related	[flat|nested] 10+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/abinit/files/, sci-physics/abinit/
@ 2013-06-20 10:34 Honza Macháček
  0 siblings, 0 replies; 10+ messages in thread
From: Honza Macháček @ 2013-06-20 10:34 UTC (permalink / raw
  To: gentoo-commits

commit:     ce2b2dcc9da0ce3bfa3bc90223d4b7c67ab9f10d
Author:     Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Thu Jun 20 10:34:14 2013 +0000
Commit:     Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Thu Jun 20 10:34:14 2013 +0000
URL:        http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=ce2b2dcc

sci-physics/abinit/files/6.12.3-gui-makefiles.tbz put back, its deletion was a mistake.

---
 sci-physics/abinit/ChangeLog                      |   4 ++++
 sci-physics/abinit/files/6.12.3-gui-makefiles.tbz | Bin 0 -> 14600 bytes
 2 files changed, 4 insertions(+)

diff --git a/sci-physics/abinit/ChangeLog b/sci-physics/abinit/ChangeLog
index 2f76ad0..a46d8e5 100644
--- a/sci-physics/abinit/ChangeLog
+++ b/sci-physics/abinit/ChangeLog
@@ -2,6 +2,10 @@
 # Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
 # $Header: $
 
+  20 Jun 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
+  +files/6.12.3-gui-makefiles.tbz:
+  files/6.12.3-gui-makefiles.tbz put back, its deletion was a mistake.
+
   18 Jun 2013; Honza Macháček <Hloupy.Honza@centrum.cz> abinit-7.2.2.ebuild:
   The dependency on sci-libs/libxc modified to allow for 1.2.0-r1.
 

diff --git a/sci-physics/abinit/files/6.12.3-gui-makefiles.tbz b/sci-physics/abinit/files/6.12.3-gui-makefiles.tbz
new file mode 100644
index 0000000..d324544
Binary files /dev/null and b/sci-physics/abinit/files/6.12.3-gui-makefiles.tbz differ


^ permalink raw reply related	[flat|nested] 10+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/abinit/files/, sci-physics/abinit/
@ 2013-01-18  9:25 Honza Macháček
  0 siblings, 0 replies; 10+ messages in thread
From: Honza Macháček @ 2013-01-18  9:25 UTC (permalink / raw
  To: gentoo-commits

commit:     23a8201dcd97fbb09c0b89919649ce971e23ac21
Author:     Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Fri Jan 18 09:25:04 2013 +0000
Commit:     Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Fri Jan 18 09:25:04 2013 +0000
URL:        http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=23a8201d

In sci-physics/abinit-7.0.4 missing makefile sources for the gui added from the 6.12.3 version.

---
 sci-physics/abinit/ChangeLog                      |    5 +++++
 sci-physics/abinit/abinit-7.0.4.ebuild            |   20 ++++++++++++++++++--
 sci-physics/abinit/files/6.12.3-gui-makefiles.tbz |  Bin 0 -> 14600 bytes
 3 files changed, 23 insertions(+), 2 deletions(-)

diff --git a/sci-physics/abinit/ChangeLog b/sci-physics/abinit/ChangeLog
index d814a8a..08c3872 100644
--- a/sci-physics/abinit/ChangeLog
+++ b/sci-physics/abinit/ChangeLog
@@ -2,6 +2,11 @@
 # Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
 # $Header: $
 
+  18 Jan 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
+  +files/6.12.3-gui-makefiles.tbz, abinit-7.0.4.ebuild:
+  Makefile sources for the gui, missing in the 7.0.4, added from the 6.12.3
+  version.
+
 *abinit-7.0.4 (17 Jan 2013)
 
   17 Jan 2013; Honza Macháček <Hloupy.Honza@centrum.cz>

diff --git a/sci-physics/abinit/abinit-7.0.4.ebuild b/sci-physics/abinit/abinit-7.0.4.ebuild
index 2218c10..a3ab9ae 100644
--- a/sci-physics/abinit/abinit-7.0.4.ebuild
+++ b/sci-physics/abinit/abinit-7.0.4.ebuild
@@ -112,6 +112,16 @@ pkg_setup() {
 	fi
 }
 
+src_unpack() {
+	default_src_unpack
+	if use gui; then
+		pushd "${S}" > /dev/null
+		tar -xjf "${FILESDIR}"/6.12.3-gui-makefiles.tbz
+		popd > /dev/null
+	fi
+
+}
+
 src_prepare() {
 	epatch \
 		"${FILESDIR}"/6.2.2-change-default-directories.patch \
@@ -121,6 +131,11 @@ src_prepare() {
 	eautoreconf
 	sed -e"s/\(grep '\^-\)\(\[LloW\]\)'/\1\\\(\2\\\|pthread\\\)'/g" -i configure
 
+	if use gui; then
+		pushd gui > /dev/null
+		eautoreconf
+		popd > /dev/null
+	fi
 }
 
 src_configure() {
@@ -222,6 +237,7 @@ src_configure() {
 		mkdir -p gui
 		cd gui
 		ECONF_SOURCE="${S}"/gui econf UUDECODE="uudecode"
+		popd > /dev/null
 	fi
 }
 
@@ -299,9 +315,9 @@ src_install() {
 	use libabinit && dolib libabinit.a
 
 	if use gui; then
-		pushd gui
+		pushd gui > /dev/null
 		emake DESTDIR="${D}" install || die "The GUI install failed"
-		popd
+		popd > /dev/null
 	fi
 
 	if use test; then

diff --git a/sci-physics/abinit/files/6.12.3-gui-makefiles.tbz b/sci-physics/abinit/files/6.12.3-gui-makefiles.tbz
new file mode 100644
index 0000000..d324544
Binary files /dev/null and b/sci-physics/abinit/files/6.12.3-gui-makefiles.tbz differ


^ permalink raw reply related	[flat|nested] 10+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/abinit/files/, sci-physics/abinit/
@ 2012-04-13  8:15 Honza Macháček
  0 siblings, 0 replies; 10+ messages in thread
From: Honza Macháček @ 2012-04-13  8:15 UTC (permalink / raw
  To: gentoo-commits

commit:     f24c08ab02a84f24be8d60dcce7f350095291131
Author:     Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Fri Apr 13 08:15:14 2012 +0000
Commit:     Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Fri Apr 13 08:15:14 2012 +0000
URL:        http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=f24c08ab

sci-physics/abinit bumped to 6.12.3, a patch file removed by mistake put back.

---
 sci-physics/abinit/ChangeLog                   |    6 +
 sci-physics/abinit/abinit-6.12.3.ebuild        |  338 ++++++++++++++++++++++++
 sci-physics/abinit/files/6.12.1-gui-conf.patch |   12 +
 3 files changed, 356 insertions(+), 0 deletions(-)

diff --git a/sci-physics/abinit/ChangeLog b/sci-physics/abinit/ChangeLog
index 4e3f27e..60fb829 100644
--- a/sci-physics/abinit/ChangeLog
+++ b/sci-physics/abinit/ChangeLog
@@ -2,6 +2,12 @@
 # Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2
 # $Header: $
 
+*abinit-6.12.3 (13 Apr 2012)
+
+  13 Apr 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+  +files/6.12.1-gui-conf.patch, +abinit-6.12.3.ebuild:
+  A simple version bump to 6.12.3, a patch file removed by mistake put back.
+
 *abinit-6.12.2 (30 Mar 2012)
 
   30 Mar 2012; Honza Macháček <Hloupy.Honza@centrum.cz>

diff --git a/sci-physics/abinit/abinit-6.12.3.ebuild b/sci-physics/abinit/abinit-6.12.3.ebuild
new file mode 100644
index 0000000..d18f5ff
--- /dev/null
+++ b/sci-physics/abinit/abinit-6.12.3.ebuild
@@ -0,0 +1,338 @@
+# Copyright 1999-2012 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI="4"
+
+inherit autotools-utils flag-o-matic fortran-2 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/${P}.tar.gz"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="cuda cuda-double -debug +etsf_io +fftw +fftw-threads +fox gsl gui +hdf5 libabinit mpi +netcdf python -test +threads -vdwxc"
+
+RDEPEND="=sci-libs/bigdft-1.6_pre1
+	sci-libs/etsf_io
+	=sci-libs/libxc-1*[fortran]
+	sci-physics/atompaw[libxc]
+	etsf_io? ( sci-libs/etsf_io )
+	fox? ( sci-libs/fox[dom,sax,wcml,wxml] )
+	netcdf? (
+		sci-libs/netcdf[fortran]
+		hdf5? (
+			  sci-libs/netcdf[fortran,hdf5]
+			  )
+		)
+	hdf5? ( sci-libs/hdf5[fortran] )
+	sci-libs/wannier90
+	virtual/blas
+	virtual/lapack
+	gsl? ( sci-libs/gsl )
+	fftw? (
+		sci-libs/fftw:3.0
+		fftw-threads? ( sci-libs/fftw:3.0[threads] )
+		)
+	mpi? ( virtual/mpi )
+	python? ( dev-python/numpy )
+	cuda? ( dev-util/nvidia-cuda-sdk )"
+DEPEND="${RDEPEND}
+	dev-util/pkgconfig
+	gui? ( >=virtual/jdk-1.6.0
+		app-arch/sharutils
+		sys-apps/gawk )
+	dev-perl/Text-Markdown"
+
+S=${WORKDIR}/${P%[a-z]}
+
+lat1loc=""
+
+DOCS=( AUTHORS ChangeLog COPYING INSTALL KNOWN_PROBLEMS NEWS PACKAGING
+	README README.ChangeLog README.GPU README.xlf RELNOTES THANKS )
+
+FORTRAN_STANDARD=90
+
+pkg_setup() {
+	# Doesn't compile with gcc-4.0, only >=4.1
+	if [[ $(tc-getFC) == *gfortran ]]; then
+		if [[ $(gcc-major-version) -eq 4 ]] \
+			&& [[ $(gcc-minor-version) -lt 1  ]]; then
+				die "Requires gcc-4.1 or newer"
+		fi
+	fi
+
+	# fortran-2.eclass does not handle mpi wrappers
+	if use mpi; then
+		export FC="mpif90"
+		export F77="mpif77"
+		export CC="mpicc"
+		export CXX="mpic++"
+	else
+		tc-export FC F77 CC CXX
+	fi
+
+	# Preprocesor macross can make some lines really long
+	append-fflags -ffree-line-length-none
+
+	fortran-2_pkg_setup
+
+	# Sort out some USE options
+	if use fftw-threads && ! use fftw; then
+		ewarn "fftw-threads set but fftw not used, ignored"
+	fi
+	if use cuda-double && ! use cuda; then
+		ewarn "cuda-double set but cuda not used, ignored"
+	fi
+	if use gui; then
+		lat1loc="$(locale |awk '/LC_CTYPE="(.*)"/{sub("LC_CTYPE=\"",""); sub("\" *$", ""); print}')"
+		if locale charmap |grep -i "\<iso885915\?\>"; then
+			einfo "Good, locale compatible with the GUI build"
+		else
+			ewarn "The locale ${lat1loc} incompatible with the GUI build"
+			if latloc=`locale -a| grep -i "\<iso885915\?\>"`; then
+				if echo "${latloc}" |grep -q "^fr"; then
+					lat1loc="$(echo "${latloc}" | grep -im1 "^fr")"
+				else
+					lat1loc="$(echo "${latloc}" | grep -im1 "iso88591")"
+				fi
+				einfo "Will use ${lat1loc} to build the GUI"
+			else
+				ewarn "No ISO-8859-1 nor ISO-8859-15 locale available, the GUI build may crash"
+			fi
+		fi
+	fi
+}
+
+src_prepare() {
+	epatch "${FILESDIR}"/6.2.2-change-default-directories.patch
+	epatch "${FILESDIR}"/6.0.3-fftw.patch
+	epatch "${FILESDIR}"/6.12.1-autoconf.patch
+	epatch "${FILESDIR}"/6.12.1-xmalloc.patch
+	epatch "${FILESDIR}"/6.12.1-libabinit_options.patch
+	eautoreconf
+
+	if use gui; then
+		epatch "${FILESDIR}"/6.12.1-gui-conf.patch
+		pushd "${S}"/gui > /dev/null
+		./autogen.sh
+		popd
+	fi
+}
+
+src_configure() {
+	local libs="-L/usr/$(get_libdir)"
+	local modules="-I/usr/$(get_libdir)/finclude"
+	local FoX_libs="${libs} -lFoX_dom -lFoX_sax -lFoX_wcml -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys"
+	local trio_flavor=""
+	use etsf_io && trio_flavor="${trio_flavor}+etsf_io"
+	use fox && trio_flavor="${trio_flavor}+fox"
+	use netcdf && trio_flavor="${trio_flavor}+netcdf"
+	test "no${trio_flavor}" = "no" && trio_flavor="none"
+	local netcdff_libs="-lnetcdff"
+	use hdf5 && netcdff_libs="${netcdff_libs} -lhdf5_fortran"
+	local fft_flavor="fftw3"
+	local fft_libs="-L/usr/lib"
+	# The fftw threads support is protected by black magick.
+	# Anybody removes it, dies.
+	# New USE flag "fftw-threads" was added to control usage
+	# of the threaded fftw variant. Since fftw-3.3 has expanded
+	# the paralel options by MPI and OpenMP support, analogical
+	# USE flags should be added to select them in future;
+	# unusable with previous FFTW versions, they are postponed
+	# for now.
+	if use fftw-threads; then
+		fft_flavor="fftw3-threads"
+		if has_version '>=sci-libs/fftw-3.3'; then
+			# pkg-config files for fftw-3.3 are broken
+			# All the parallel stuff is separated
+			# from the main body of common routines,
+			# and -lfftw3 must be always included alongside.
+			# Until version 3.3 this used to be masked by
+			# .la files.
+			# Bug 384645
+			fft_libs="${fft_libs} $(pkg-config --libs fftw3_threads) $(pkg-config --libs fftw3)"
+		else
+			fft_libs="${fft_libs} $(pkg-config --libs fftw3_threads)"
+		fi
+	else
+		fft_libs="${fft_libs} $(pkg-config --libs fftw3)"
+	fi
+	local gpu_flavor="none"
+	if use cuda; then
+		gpu_flavor="cuda-single"
+		if use cuda-double; then
+			gpu_flavor="cuda-double"
+		fi
+	fi
+
+	local myeconfargs=(
+		--enable-clib
+		--enable-exports
+		$(use_enable gui)
+		$(use_enable debug debug enhanced)
+		$(use_enable mpi)
+		$(use_enable mpi mpi-io)
+		--disable-smp
+		$(use_enable vdwxc)
+		$(use_enable cuda gpu)
+		"$(use cuda && echo "--with-gpu-flavor=${gpu_flavor}")"
+		"$(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=${FoX_libs}")"
+		"$(use etsf_io && echo "--with-etsf-io-incs=${modules}")"
+		"$(use etsf_io && echo "--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="$(pkg-config --libs bigdft)"
+		--with-atompaw-incs="${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"
+		LD="$(tc-getLD)"
+		FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} ${modules} -I/usr/include"
+		)
+
+	MARKDOWN=Markdown.pl autotools-utils_src_configure
+
+	if use gui; then
+		# autotools-utils_src_configure() part expanded
+		_check_build_dir
+		pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
+		mkdir -p gui
+		cd gui
+		ECONF_SOURCE="${S}"/gui econf
+	fi
+}
+
+src_compile() {
+	autotools-utils_src_compile
+
+	# Apparently libabinit.a is not built by default
+	# Used by BigDFT. Should probably be built separately,
+	# as a package of its own: BigDFT used by Abinit.
+	# Does libabinit.a depend on BigDFT, if used?
+	# Can Abinit use external libabinit.a?
+	use libabinit && autotools-utils_src_compile libabinit.a
+
+	if use gui; then
+		#autotools-utils_src_compile() expanded
+		# _check_build_dir has already been called
+		pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
+		# now what the function cannot be called to do
+		cd gui
+		LC_CTYPE="${lat1loc}" emake || die "Making GUI failed"
+		popd > /dev/null
+	fi
+
+	sed -i -e's/libatlas/lapack/' "${AUTOTOOLS_BUILD_DIR}"/config.pc
+}
+
+src_test() {
+	einfo "The tests take quite a while, easily several hours"
+	# autotools-utils_src_test() expanded
+	_check_build_dir
+	pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
+	# again something the autotools-utils function cannot be called to do
+	# now quite a lot of work actually
+	cd tests
+	emake tests_acc || ewarn "Accuracy 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_bs || ewarn "BSE tests failed"
+	emake tests_tddft || ewarn "TDDFT tests failed"
+	emake tests_eph || ewarn "Elphon tests 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 ${testdir}
+			fi
+		done
+	popd > /dev/null
+
+	elog "The full test results will be installed as summary_of_tests.tar.bz2."
+	elog "Also a concise report tests_summary.txt is installed."
+}
+
+src_install() {
+	#autotools-utils_src_install() expanded
+	_check_build_dir
+	pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
+	emake DESTDIR="${D}" install || die "make install failed"
+
+	use libabinit && dolib libabinit.a
+
+	if use gui; then
+		pushd gui
+		emake DESTDIR="${D}" install || die "The GUI install failed"
+		popd
+	fi
+
+	if use test; then
+		for dc in tests_summary.txt summary_of_tests.tar; do
+			test -e tests/"${dc}" && dodoc tests/"${dc}" || ewarn "Copying tests results failed"
+		done
+	fi
+
+	popd > /dev/null
+
+	# XXX: support installing them from builddir as well!!!
+	if [[ ${DOCS} ]]; then
+		dodoc "${DOCS[@]}" || die "dodoc failed"
+	else
+		local f
+		# same list as in PMS
+		for f in README* ChangeLog AUTHORS NEWS TODO CHANGES \
+				THANKS BUGS FAQ CREDITS CHANGELOG; do
+			if [[ -s ${f} ]]; then
+				dodoc "${f}" || die "(default) dodoc ${f} failed"
+			fi
+		done
+	fi
+	if [[ ${HTML_DOCS} ]]; then
+		dohtml -r "${HTML_DOCS[@]}" || die "dohtml failed"
+	fi
+
+	# Remove libtool files and unnecessary static libs
+	remove_libtool_files
+}
+
+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/6.12.1-gui-conf.patch b/sci-physics/abinit/files/6.12.1-gui-conf.patch
new file mode 100644
index 0000000..95c12b3
--- /dev/null
+++ b/sci-physics/abinit/files/6.12.1-gui-conf.patch
@@ -0,0 +1,12 @@
+diff -Naur abinit-6.12.1_orig/gui/configure abinit-6.12.1/gui/configure
+--- gui/configure	2012-01-30 19:42:26.000000000 +0000
++++ gui/configure	2012-03-16 13:38:54.000000000 +0000
+@@ -3143,7 +3143,7 @@
+   test -z "$as_dir" && as_dir=.
+     for ac_exec_ext in '' $ac_executable_extensions; do
+   if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then
+-    ac_cv_prog_UUDECODE="no"
++    ac_cv_prog_UUDECODE="$as_dir/$ac_word$ac_exec_ext"
+     $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5
+     break 2
+   fi



^ permalink raw reply related	[flat|nested] 10+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/abinit/files/, sci-physics/abinit/
@ 2011-04-27 16:32 Dongxu Li
  0 siblings, 0 replies; 10+ messages in thread
From: Dongxu Li @ 2011-04-27 16:32 UTC (permalink / raw
  To: gentoo-commits

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
- !



^ permalink raw reply related	[flat|nested] 10+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/abinit/files/, sci-physics/abinit/
@ 2011-03-07 13:24 Honza Macháček
  0 siblings, 0 replies; 10+ messages in thread
From: Honza Macháček @ 2011-03-07 13:24 UTC (permalink / raw
  To: gentoo-commits

commit:     060458911bee962638db3b3950868789a891b7ed
Author:     Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Mon Mar  7 13:24:10 2011 +0000
Commit:     Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Mon Mar  7 13:24:10 2011 +0000
URL:        http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=06045891

A quick bump to sci-physics/abinit-6.6.1. Some cleanup, some mess. Switched from fftw2 to fftw3. OpenMP still broken.

---
 sci-physics/abinit/ChangeLog                |    7 +
 sci-physics/abinit/abinit-6.6.1.ebuild      |  204 +++++++++++
 sci-physics/abinit/files/6.6.1-openmp.patch |  509 +++++++++++++++++++++++++++
 3 files changed, 720 insertions(+), 0 deletions(-)

diff --git a/sci-physics/abinit/ChangeLog b/sci-physics/abinit/ChangeLog
index 94ea184..8ba0cc1 100644
--- a/sci-physics/abinit/ChangeLog
+++ b/sci-physics/abinit/ChangeLog
@@ -2,6 +2,13 @@
 # Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2
 # $Header: $
 
+*abinit-6.6.1 (07 Mar 2011)
+
+  07 Mar 2011; Honza Macháček <Hloupy.Honza@centrum.cz>
+  +files/6.6.1-openmp.patch, +abinit-6.6.1.ebuild:
+  A quick bump to sci-physics/abinit-6.6.1. Some cleanup, some mess. Switched
+  from fftw2 to fftw3. OpenMP still broken.
+
 *abinit-6.4.3 (05 Feb 2011)
 
   05 Feb 2011; Honza Macháček <Hloupy.Honza@centrum.cz> abinit-6.4.2.ebuild,

diff --git a/sci-physics/abinit/abinit-6.6.1.ebuild b/sci-physics/abinit/abinit-6.6.1.ebuild
new file mode 100644
index 0000000..5fa9ce4
--- /dev/null
+++ b/sci-physics/abinit/abinit-6.6.1.ebuild
@@ -0,0 +1,204 @@
+# 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="${netcdff_libs} -lhdf5_fortran"
+	local fft_flavor="fftw3"
+	local fft_libs="-L/usr/lib"
+	if use threads; then
+		fft_libs="${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
+	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/6.6.1-openmp.patch b/sci-physics/abinit/files/6.6.1-openmp.patch
new file mode 100644
index 0000000..af43d57
--- /dev/null
+++ b/sci-physics/abinit/files/6.6.1-openmp.patch
@@ -0,0 +1,509 @@
+diff -Naur abinit-6.6.1.orig/src/52_fft_mpi_noabirule/accrho.F90 abinit-6.6.1/src/52_fft_mpi_noabirule/accrho.F90
+--- src/52_fft_mpi_noabirule/accrho.F90	2011-02-28 05:14:13.000000000 +0000
++++ src/52_fft_mpi_noabirule/accrho.F90	2011-03-01 19:41:35.000000000 +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-6.6.1.orig/src/52_fft_mpi_noabirule/applypot.F90 abinit-6.6.1/src/52_fft_mpi_noabirule/applypot.F90
+--- src/52_fft_mpi_noabirule/applypot.F90	2011-02-28 05:14:13.000000000 +0000
++++ src/52_fft_mpi_noabirule/applypot.F90	2011-03-01 19:43:37.000000000 +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-6.6.1.orig/src/52_fft_mpi_noabirule/back.F90 abinit-6.6.1/src/52_fft_mpi_noabirule/back.F90
+--- src/52_fft_mpi_noabirule/back.F90	2011-02-28 05:14:13.000000000 +0000
++++ src/52_fft_mpi_noabirule/back.F90	2011-03-01 19:45:45.000000000 +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 +121,7 @@
+ 
+         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)
++!$omp shared(ndat,n1,n2,n3,nd1,nd2,nd3,nd2proc,nd3proc,mpi_enreg,ncache,zr,zf,lock,icplex)
+ 
+         iam=0
+         npr=1
+diff -Naur abinit-6.6.1.orig/src/52_fft_mpi_noabirule/forw.F90 abinit-6.6.1/src/52_fft_mpi_noabirule/forw.F90
+--- src/52_fft_mpi_noabirule/forw.F90	2011-02-28 05:14:13.000000000 +0000
++++ src/52_fft_mpi_noabirule/forw.F90	2011-03-01 19:46:53.000000000 +0000
+@@ -95,14 +95,14 @@
+         integer :: old_paral_level
+ #endif
+ ! *************************************************************************
+-!$      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 +134,7 @@
+ 
+         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)
++!$omp shared(ndat,n1,n2,n3,nd1,nd2,nd3,nd2proc,nd3proc,mpi_enreg,ncache,zr,zf,lock,icplex)
+ 
+         iam=0
+         npr=1
+diff -Naur abinit-6.6.1.orig/src/53_ffts/fftw3_fourwf.F90 abinit-6.6.1/src/53_ffts/fftw3_fourwf.F90
+--- src/53_ffts/fftw3_fourwf.F90	2011-02-28 06:10:13.000000000 +0000
++++ src/53_ffts/fftw3_fourwf.F90	2011-03-01 21:30:29.000000000 +0000
+@@ -432,8 +432,8 @@
+  end do
+ 
+  cplex=0; istwf_k=1; option=3
+-!$   call sg_fftrisc(cplex,dum_denpot,fofgin,dum_fofgin,fofr,gbound,gbound,istwf_k,dum_gvec,gvec,&
+-!$&    mgfft,ngfft,npwwfn,npwwfn,ldx,ldy,ldz,option,weight)
++!%   call sg_fftrisc(cplex,dum_denpot,fofgin,dum_fofgin,fofr,gbound,gbound,istwf_k,dum_gvec,gvec,&
++!%&    mgfft,ngfft,npwwfn,npwwfn,ldx,ldy,ldz,option,weight)
+ 
+  allocate(ftarr(2,ldx,ldy,ldz))
+ !This call gives weird results for R-->G, while G-->R is ok!!!!
+diff -Naur abinit-6.6.1.orig/src/53_ffts/sphere_fft.F90 abinit-6.6.1/src/53_ffts/sphere_fft.F90
+--- src/53_ffts/sphere_fft.F90	2011-02-28 06:10:11.000000000 +0000
++++ src/53_ffts/sphere_fft.F90	2011-03-01 20:35:57.000000000 +0000
+@@ -99,7 +99,7 @@
+ !ENDDEBUG
+ 
+ !Insert cg into cfft with extra 0 s around outside:
+-!$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
+ !$OMP PARALLEL DO PRIVATE(i1,i2,i3,idat,ipw) SHARED(cfft,cg,kg_k,ndat,npw)
+ !write(6,*)'In sphere fft,i1,i2,i3,ipw,cfft=cg'
+diff -Naur abinit-6.6.1.orig/src/67_common/m_coulombian.F90 abinit-6.6.1/src/67_common/m_coulombian.F90
+--- src/67_common/m_coulombian.F90	2011-02-28 06:10:19.000000000 +0000
++++ src/67_common/m_coulombian.F90	2011-03-01 22:22:13.000000000 +0000
+@@ -1950,7 +1950,7 @@
+  real(dp) :: F3
+ !************************************************************************
+ 
+- !$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-6.6.1.orig/src/69_wfdesc/m_wfs.F90 abinit-6.6.1/src/69_wfdesc/m_wfs.F90
+--- src/69_wfdesc/m_wfs.F90	2011-02-28 06:10:19.000000000 +0000
++++ src/69_wfdesc/m_wfs.F90	2011-03-01 22:32:16.000000000 +0000
+@@ -126,7 +126,7 @@
+    ! 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.
+ 
+-   !$real(dp) :: kpoint(3)
++   !%real(dp) :: kpoint(3)
+ 
+    real(dp),pointer :: ph3d(:,:,:)   SET2NULL
+    ! ph3d(2,npw,natom)
+@@ -146,7 +146,7 @@
+    ! ylm(npw,mpsang**2*useylm)
+    ! Real spherical harmonics for each k+G
+ 
+-   !$real(dp),pointer :: kinpw(:)
++   !%real(dp),pointer :: kinpw(:)
+    ! kinpw(npw_k)
+    ! compute elements of kinetic energy operator in reciprocal space.
+    ! (1/2*effmass) (2 Pi)**2 (k+G)**2:
+@@ -186,7 +186,7 @@
+   !integer :: nspinor
+   !integer :: natom
+ 
+-  !$ integer :: cplex
++  !% integer :: cplex
+   ! 1 for real wavefunctions u(r)
+   ! 2 for complex wavefunctions u(r).
+   ! At gamma we always have real u(r) provided that time-reversal can be used.
+@@ -267,8 +267,8 @@
+    integer :: itim
+    ! 2 is time-reversal is used. 1 otherwise.
+ 
+-   !$integer :: ngfft(18)
+-   !$integer :: mgfft
++   !%integer :: ngfft(18)
++   !%integer :: mgfft
+ 
+    real(dp) :: ecut
+    ! Cutoff energy.
+@@ -326,7 +326,7 @@
+   integer :: lmnmax
+   integer :: mband              ! MAX(nband)
+   integer :: mgfft              ! Maximum size of 1D FFTs i.e. MAXVAL(ngfft(1:3)), used to dimension some arrays.
+-  !$integer :: mpsang
++  !%integer :: mpsang
+   integer :: natom
+   integer :: nfft               ! Number of FFT points treated by this processor
+   integer :: nfftot             ! Total number of points in the FFT grid
+@@ -338,7 +338,7 @@
+   integer :: ntypat
+   integer :: paral_kgb          ! Option for kgb parallelism
+   integer :: usepaw             ! 1 if PAW is used, 0 otherwise.
+-  !$integer :: usepawu           ! 1 if PAW+U is used, 0 otherwise.
++  !%integer :: usepawu           ! 1 if PAW+U is used, 0 otherwise.
+   integer :: prtvol             ! Verbosity level.
+   integer :: pawprtvol          ! Verbosity level for PAW.
+   integer :: usewvl             ! 1 if BigDFT is used, 0 otherwise.
+@@ -362,13 +362,13 @@
+    ! ecutsm=smearing energy for plane wave kinetic energy (Ha)
+    ! Cutoff for plane wave basis set.
+ 
+-  !$real(dp) :: pawecutdg=zero
++  !%real(dp) :: pawecutdg=zero
+    ! Cutoff for plane wave basis set.
+ 
+   logical :: gamma_centered=.TRUE.
+    ! .TRUE. if ug are given on the Gamma-centered G-sphere. Flag nedded to preserve the old Implementation.
+ 
+-  !$real(dp) :: effmass
++  !%real(dp) :: effmass
+   ! Effective mass for electrons
+ 
+ !arrays
+@@ -2066,8 +2066,8 @@
+ 
+ ! 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)
+ 
+  matblk = Cryst%natom
+@@ -5741,9 +5741,9 @@
+ ! *************************************************************************
+ 
+  ! TODO ngfft should be included in pawfgrtab_type 
+- !$if (ANY(Wfd%ngfft(1:3)/=Pawfgrtab%ngfft(1:3)) then
+- !$  MSG_ERROR("Wfd%ngfft(1:3)/=Pawfgrtab%ngfft(1:3)")
+- !$end if
++ !%if (ANY(Wfd%ngfft(1:3)/=Pawfgrtab%ngfft(1:3)) then
++ !%  MSG_ERROR("Wfd%ngfft(1:3)/=Pawfgrtab%ngfft(1:3)")
++ !%end if
+ 
+  call wfd_get_ur(Wfd,band,ik_ibz,spin,ur_ae)
+ 
+@@ -6817,7 +6817,7 @@
+  do_sym = .FALSE. 
+  if (PRESENT(ISkg)) then 
+    do_sym = .TRUE.
+-   !$ TODO do_sym = (ISkg%isym/=1 .or. ISkg%itim/=1)
++   !% TODO do_sym = (ISkg%isym/=1 .or. ISkg%itim/=1)
+  end if
+ 
+  if (.not. do_sym) then
+diff -Naur abinit-6.6.1.orig/src/69_wfdesc/outkss.F90 abinit-6.6.1/src/69_wfdesc/outkss.F90
+--- src/69_wfdesc/outkss.F90	2011-02-28 05:14:13.000000000 +0000
++++ src/69_wfdesc/outkss.F90	2011-03-01 22:42:00.000000000 +0000
+@@ -131,7 +131,7 @@
+ #endif
+ 
+  use m_io_tools,         only : get_unit
+- !$use m_numeric_tools,  only : bisect
++ !%use m_numeric_tools,  only : bisect
+  use m_gsphere,          only : merge_and_sort_kg, table_gbig2kg, get_kg
+  use m_io_kss,           only : write_kss_wfgk, write_kss_header, k2gamma_centered
+  use m_hamiltonian,      only : ddiago_ctl_type, init_ddiago_ctl
+@@ -458,7 +458,7 @@
+      EXIT
+    end if
+  end do
+-!$ ishm=bisect(shlim,npwkss)
++!% ishm=bisect(shlim,npwkss)
+ 
+  if (shlim(ishm)/=npwkss) then
+    nrst1=shlim(ishm)
+diff -Naur abinit-6.6.1.orig/src/70_gw/m_screening.F90 abinit-6.6.1/src/70_gw/m_screening.F90
+--- src/70_gw/m_screening.F90	2011-02-28 06:10:19.000000000 +0000
++++ src/70_gw/m_screening.F90	2011-03-02 05:05:33.000000000 +0000
+@@ -439,7 +439,7 @@
+    end do
+ 
+    rdwr=4
+-   !$call hdr_io_int(Er%fform,Er%Hscr%Hdr,rdwr,unt)
++   !%call hdr_io_int(Er%fform,Er%Hscr%Hdr,rdwr,unt)
+  end if ! verbose>0
+ 
+ end subroutine print_epsilonm1_results 
+@@ -796,7 +796,7 @@
+ 
+  call metric(gmet,gprimd,-1,rmet,Vcp%rprimd,ucvol)
+ 
+- !$ if (Er%ID/=0) call reset_Epsilonm1(Er)
++ !% if (Er%ID/=0) call reset_Epsilonm1(Er)
+  Er%ID=id_required
+ 
+  write(*,*) 'Er%ID:',Er%ID
+@@ -1892,7 +1892,7 @@
+    end if
+ 
+    if (iqibz==1) then 
+-     !$vc_sqrt => Vcp%vcqlwl_sqrt(:,iqlwl)  ! Use Coulomb term for q-->0
++     !%vc_sqrt => Vcp%vcqlwl_sqrt(:,iqlwl)  ! Use Coulomb term for q-->0
+      vc_sqrt => Vcp%vcqlwl_sqrt(:,1)  ! TODO add treatment of non-Analytic behavior
+    else 
+      vc_sqrt => Vcp%vc_sqrt(:,iqibz)  
+@@ -1992,7 +1992,7 @@
+    end if
+ 
+    if (iqibz==1) then 
+-     !$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)  
+@@ -2212,7 +2212,7 @@
+    end do
+    !
+    !if (PRESENT(rhor)) then
+-   !  !$call mdielf(epsinf,Er%npw,Er%nomega,iq_ibz,Er%qibz(:,iq_ibz),Er%gvec,Cryst,Vcp,nspden,nfft,ngfft,rhor,epsm1,comm)
++   !  !%call mdielf(epsinf,Er%npw,Er%nomega,iq_ibz,Er%qibz(:,iq_ibz),Er%gvec,Cryst,Vcp,nspden,nfft,ngfft,rhor,epsm1,comm)
+    !end if
+ 
+  end do ! nqibz
+@@ -2393,7 +2393,7 @@
+    !
+    ! Change the body but do not add the corrections due to the head and the wings.
+    ! since they can be obtained on the fly from eps_body and the wings of eps^{-1}.
+-   !$chi0(2:,2:,iomega) = eps_body
++   !%chi0(2:,2:,iomega) = eps_body
+  end do !iomega
+ 
+  deallocate(modg_inv,cvec)
+diff -Naur abinit-6.6.1.orig/src/71_bse/exc_iterative_diago.F90 abinit-6.6.1/src/71_bse/exc_iterative_diago.F90
+--- src/71_bse/exc_iterative_diago.F90	2011-02-28 06:10:19.000000000 +0000
++++ src/71_bse/exc_iterative_diago.F90	2011-03-01 22:50:45.000000000 +0000
+@@ -762,8 +762,8 @@
+      open(unit=eig_unt,file=oeig_fname,form='unformatted')
+      write(eig_unt) exc_nst
+      write(eig_unt) CMPLX(exc_energy(1:exc_nst),kind=dpc)
+-     !$  fform = 1002 ! TODO: change setup_bse so that Hdr_bse reflects the parameters of the run.
+-     !$  call hdr_io_int(fform,Hdr_bse,rdwr2,eig_unt)
++     !%  fform = 1002 ! TODO: change setup_bse so that Hdr_bse reflects the parameters of the run.
++     !%  call hdr_io_int(fform,Hdr_bse,rdwr2,eig_unt)
+      close(eig_unt) 
+    end if
+ 
+@@ -776,15 +776,15 @@
+    msg = " MPI_IO error opening file: "//TRIM(oeig_fname)
+    ABI_CHECK_MPI(ierr,msg)
+ 
+-   !$call xmpio_read_frm(mpi_fh,ehdr_offset,xmpio_at,fmarker,ierr)
+-   !$write(std_out,*)"fmarker last record ",fmarker
+-   !$call hdr_mpio_skip(mpi_fh,fform,ehdr_offset) 
+-   !$ehdr_offset = 4*xmpio_bsize_frm + xmpio_bsize_int + exc_nst*xmpio_bsize_dpc
++   !%call xmpio_read_frm(mpi_fh,ehdr_offset,xmpio_at,fmarker,ierr)
++   !%write(std_out,*)"fmarker last record ",fmarker
++   !%call hdr_mpio_skip(mpi_fh,fform,ehdr_offset) 
++   !%ehdr_offset = 4*xmpio_bsize_frm + xmpio_bsize_int + exc_nst*xmpio_bsize_dpc
+ 
+    is_fortran_file=.TRUE.; etype=MPI_BYTE; old_type=MPI_DOUBLE_COMPLEX
+ 
+    ! TODO Need to add option to create file view.
+-   !$call xmpio_create_coldistr_from_fherm_packed(array_of_sizes,my_cols,old_type,eig_type,offset_err)
++   !%call xmpio_create_coldistr_from_fherm_packed(array_of_sizes,my_cols,old_type,eig_type,offset_err)
+ 
+    if (offset_err/=0) then 
+      write(msg,"(3a)")&
+diff -Naur abinit-6.6.1.orig/src/77_ddb/eliashberg_1d.F90 abinit-6.6.1/src/77_ddb/eliashberg_1d.F90
+--- src/77_ddb/eliashberg_1d.F90	2011-02-28 06:10:20.000000000 +0000
++++ src/77_ddb/eliashberg_1d.F90	2011-03-02 04:21:07.000000000 +0000
+@@ -108,10 +108,10 @@
+ 
+ !
+ !1) use linearized Eliashberg equation to find Tc
+-!$ \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-6.6.1.orig/src/77_ddb/m_eph.F90 abinit-6.6.1/src/77_ddb/m_eph.F90
+--- src/77_ddb/m_eph.F90	2011-02-28 05:14:13.000000000 +0000
++++ src/77_ddb/m_eph.F90	2011-03-01 23:17:18.000000000 +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
+- !$symmetrize_gkk_over_perts
++ !%init_gkk_handler(Gkk,FSurf,Cryst,Cryst,qpt,fname)
++ !%get_gammaq
++ !%symmetrize_gkk_over_perts
+ 
+  interface nullify_gkk_handler
+   module procedure nullify_gkk_handler_0D
+diff -Naur abinit-6.6.1.orig/src/95_drive/bethe_salpeter.F90 abinit-6.6.1/src/95_drive/bethe_salpeter.F90
+--- src/95_drive/bethe_salpeter.F90	2011-02-28 06:10:13.000000000 +0000
++++ src/95_drive/bethe_salpeter.F90	2011-03-02 04:34:01.000000000 +0000
+@@ -453,7 +453,7 @@
+    end do
+  end if
+ 
+- opt_ecut=zero !$; if (gw_uses_wfk_file) opt_ecut=Dtset%ecutwfn
++ opt_ecut=zero !%; if (gw_uses_wfk_file) opt_ecut=Dtset%ecutwfn
+ 
+  call wfd_init(Wfd,Cryst,Pawtab,Psps,keep_ur,Dtset%paral_kgb,BSp%npwwfn,mband,nband,Kmesh%nibz,Dtset%nsppol,bks_mask,&
+ & Dtset%nspden,Dtset%nspinor,Dtset%ecutsm,Dtset%dilatmx,Hdr_kss%istwfk,Kmesh%ibz,ngfft_osc,&
+@@ -513,7 +513,7 @@
+ 
+ !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_seq)
++!% call cutoff_density(ngfftf,Dtset%nspden,Dtset%nsppol,Vcp,ks_rhor,MPI_enreg_seq)
+ !
+ !=== Additional computation for PAW ===
+  if (Dtset%usepaw==1) then



^ permalink raw reply related	[flat|nested] 10+ messages in thread
end of thread, other threads:[~2014-07-10  7:07 UTC | newest]

Thread overview: 10+ messages (download: mbox.gz follow: Atom feed
-- links below jump to the message on this page --
2013-09-19 11:10 [gentoo-commits] proj/sci:master commit in: sci-physics/abinit/files/, sci-physics/abinit/ Honza Macháček
2013-09-26  9:41 ` Honza Macháček
  -- strict thread matches above, loose matches on Subject: below --
2014-07-10  7:07 Honza Macháček
2013-10-10 19:12 Honza Macháček
2013-09-20  9:48 Justin Lecher
2013-06-20 10:34 Honza Macháček
2013-01-18  9:25 Honza Macháček
2012-04-13  8:15 Honza Macháček
2011-04-27 16:32 Dongxu Li
2011-03-07 13:24 Honza Macháček

This is a public inbox, see mirroring instructions
for how to clone and mirror all data and code used for this inbox