diff options
| -rw-r--r-- | sci-physics/abinit/Manifest | 11 | ||||
| -rw-r--r-- | sci-physics/abinit/abinit-6.4.2.ebuild | 217 | ||||
| -rw-r--r-- | sci-physics/abinit/abinit-6.4.3.ebuild | 218 | ||||
| -rw-r--r-- | sci-physics/abinit/abinit-6.6.1.ebuild | 209 | ||||
| -rw-r--r-- | sci-physics/abinit/files/6.0.3-libxc-flags.patch | 29 | ||||
| -rw-r--r-- | sci-physics/abinit/files/6.2.2-configure-fortran-calls.patch | 26 | ||||
| -rw-r--r-- | sci-physics/abinit/files/6.2.2-long-message.patch | 23 | ||||
| -rw-r--r-- | sci-physics/abinit/files/6.2.2-non-plugin-libs.patch | 260 | ||||
| -rw-r--r-- | sci-physics/abinit/files/6.4.2-openmp.patch | 3096 |
9 files changed, 0 insertions, 4089 deletions
diff --git a/sci-physics/abinit/Manifest b/sci-physics/abinit/Manifest index 8dcc14b71..3ff0423b2 100644 --- a/sci-physics/abinit/Manifest +++ b/sci-physics/abinit/Manifest @@ -1,18 +1,7 @@ AUX 6.0.3-fftw.patch 571 RMD160 b15b2905fd46a1c0f6fcc99c317b1b52a327ef12 SHA1 b518c2db591d93a425598e780d1edd971fe38e0d SHA256 ad8e1810dcdd19a23baf7d951ce0c7af1b47e19e934c5cc6cb598431cfd2e21c -AUX 6.0.3-libxc-flags.patch 1674 RMD160 6f81e21f8a33f16c9cd270acabf9f756650c1be2 SHA1 53caa98d3719d556289d1db7b4bea1897abbabaa SHA256 a36af15f2b1682011365b7261adc86f654513243d2ebf8c514c287fec7f18022 AUX 6.2.2-change-default-directories.patch 1006 RMD160 ba252ecc7f5592f4df762716582c6e331a5e994f SHA1 4d79a7a261211c44692c09e63197261bfdb2c06e SHA256 8865966dd0d94b00443faae62b58e9938a5ba5d15bc32b59f79f815922f91c44 -AUX 6.2.2-configure-fortran-calls.patch 1056 RMD160 0adc386a28545d89b2aabc8faec72dd2e1b81565 SHA1 05037e1fea8f6afedb17df9563e9cbe1bb85146a SHA256 2cc4d875090856cc6a653df67aa1d46dea0b5bf76585bc73735079a33bddca48 -AUX 6.2.2-long-message.patch 856 RMD160 78f68e28061f1611120e065aa9cc7dde5d55a13c SHA1 443528ca06c89f6b8df49813b3a9735e4f0631c8 SHA256 0e8e2b85ed366a8fe279298bbc47409d08268b94f48bb18f9d71a0367c900c54 -AUX 6.2.2-non-plugin-libs.patch 5341 RMD160 1dffa7d14a8b0711ae9f681df073bf0355983300 SHA1 db2b48bdd983e7d9b4be3e4bb2181237337a3a6d SHA256 5ca6435a11ee07db148c8f542307fa0d473455e6c4fb6194b73176bb66aaabd1 -AUX 6.4.2-openmp.patch 131318 RMD160 782f451384b916e9d5b990769a47b162412fc7e4 SHA1 e002581dcfeb2a3c0214cdc302dd9be9f014dc4a SHA256 5fed737e0a8758c4fe389df16391c7a99e2546416225aec89fe05b36ca937fc4 AUX 6.6.1-openmp.patch 19735 RMD160 6e6e42a5f030bdfb859583dd5e72ea434e980bcf SHA1 51c032ca7f52fe4e1c4afe86f2cb019166d4afbb SHA256 9568ace3732159ae395a3eef069338ded1d734becde1b8b382a58adf2f254933 -DIST abinit-6.4.2.tar.gz 42499278 RMD160 2673b3490f84fa3ec341d68adbf8a5e36ed9afc9 SHA1 88d15b7ab9598daac448748bfc0756808d2b75cf SHA256 4655fdc15237eb55cbca511c4ae606a42dee7b093b119cc472912404ebdb7a41 -DIST abinit-6.4.3.tar.gz 42502489 RMD160 5d1b4d03079570f29bc1195c6ac12ace3d5e8426 SHA1 463030fa2c91c25a7c3a519990b33819c55924ce SHA256 a2abceb5f38923829d3232f370d947b4c0a45912941690075aa97a72afdf81a8 -DIST abinit-6.6.1.tar.gz 41106793 RMD160 fb5dc06e06aa229e7e036f50376b4eca6400e79b SHA1 f81d2eec5aea403671ec071d0bc91a116a303492 SHA256 12a0d1b0c85dc0fdc47f8ac0213077de22f53a7bfb5b4b849cecd19a90ac4fca DIST abinit-6.6.2.tar.gz 41103295 RMD160 d231811cb393c4cd1a51447f924715b8f617f56f SHA1 b3710bad16535a0eac6d7924b2a0d44b871de71d SHA256 c2d8e132591bbf96fa2f868fae4e39df92050b63090023ef561a163ca568a05b -EBUILD abinit-6.4.2.ebuild 6671 RMD160 fa2fee9d5a35a130c03aa8f38a9993d20f7ef5df SHA1 d6107590dd8191c3bb6a27ea6ce8535afc6356c7 SHA256 2eb6d7fdff190a0fdf57c922ef0375444a82a21e8727246228e673228a215574 -EBUILD abinit-6.4.3.ebuild 6936 RMD160 38bdb6145e4dea71a9b9f08628955cb2a47f562c SHA1 f063b38dbd871c36751f23301990e27c636d121e SHA256 44e53c19079ae9b74cb79df6889ea759a6e8e4f93c61f4a1f868e94dad3ee819 -EBUILD abinit-6.6.1.ebuild 6580 RMD160 1e756d01fbc1756d7dda254a3ae4d7d1471419e7 SHA1 d157cc6d86afedca3ab5feefde995c36a28f7bf0 SHA256 dd6cca76f72d5388ec00e619ba1a611217505161f260d4914bf3063d1b1ed685 EBUILD abinit-6.6.2.ebuild 6687 RMD160 c97b33c623d0854b0131277e32b8ee3b635d4e07 SHA1 ab45057fb6a95f7cf45dbe9f2c1fc03c5480e4ad SHA256 c393f67f67848286201298860df317625313501bf735fdfda3cb4e8793893125 MISC ChangeLog 1990 RMD160 92c66e6040697743b23cbf1dc75d569387bc7c0b SHA1 39c9682bde0f628299b5c1327a30623a9de71fea SHA256 f671f6c97dab6f4fd1036300247676d11cc6ba9dd1c4334a375acb62b912ba78 MISC metadata.xml 1225 RMD160 bebdbae077b05fe05bac5665b5b4d1f654620366 SHA1 464ff6d71e8b44df92c421a984c1f6a9cae38299 SHA256 71e7a9928f03914c9c5e6c45e6a6185a50f5c3dda7fbf791d3ca238dbee6727e 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 ac9a31e97..000000000 --- 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 7090336c8..000000000 --- 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 ed5651feb..000000000 --- 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 d93642fd5..000000000 --- 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 9ed34697d..000000000 --- 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 20965c7dd..000000000 --- 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 b5d99fe11..000000000 --- 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@ \ - $(FC_LIBS) - diff --git a/sci-physics/abinit/files/6.4.2-openmp.patch b/sci-physics/abinit/files/6.4.2-openmp.patch deleted file mode 100644 index e3e882ecf..000000000 --- a/sci-physics/abinit/files/6.4.2-openmp.patch +++ /dev/null @@ -1,3096 +0,0 @@ -diff -Naur abinit-6.4.2.bak/src/10_defs/defs_datatypes.F90 abinit-6.4.2/src/10_defs/defs_datatypes.F90 ---- src/10_defs/defs_datatypes.F90 2010-12-01 19:47:18.000000000 +0000 -+++ src/10_defs/defs_datatypes.F90 2011-01-05 09:39:41.000000000 +0000 -@@ -169,10 +169,10 @@ - integer :: nsppol ! number of spin-polarizations - integer :: occopt ! Occupation option, see input variable. - -- !$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 - ! |