commit: 129927cbab940016c13063f83a43995743079b2c Author: Horea Christian <chr <AT> chymera <DOT> eu> AuthorDate: Mon Sep 28 10:14:32 2020 +0000 Commit: Horea Christian <horea.christ <AT> gmail <DOT> com> CommitDate: Mon Sep 28 10:14:32 2020 +0000 URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=129927cb
sci-libs/bigdft-abi: removed discontinued package Package-Manager: Portage-3.0.8, Repoman-3.0.1 Signed-off-by: Horea Christian <chr <AT> chymera.eu> sci-libs/bigdft-abi/bigdft-abi-1.0.4-r3.ebuild | 181 ----------- .../bigdft-abi/files/bigdft-abi-1.0.4-0002.patch | 37 --- .../bigdft-abi/files/bigdft-abi-1.0.4-0003.patch | 49 --- .../bigdft-abi/files/bigdft-abi-1.0.4-0004.patch | 20 -- .../bigdft-abi/files/bigdft-abi-1.0.4-0006.patch | 43 --- .../bigdft-abi/files/bigdft-abi-1.0.4-0007.patch | 344 --------------------- .../files/bigdft-abi-1.0.4-CUDA_gethostname.patch | 22 -- sci-libs/bigdft-abi/metadata.xml | 29 -- 8 files changed, 725 deletions(-) diff --git a/sci-libs/bigdft-abi/bigdft-abi-1.0.4-r3.ebuild b/sci-libs/bigdft-abi/bigdft-abi-1.0.4-r3.ebuild deleted file mode 100644 index 73471b0dc..000000000 --- a/sci-libs/bigdft-abi/bigdft-abi-1.0.4-r3.ebuild +++ /dev/null @@ -1,181 +0,0 @@ -# Copyright 1999-2014 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 - -EAPI=5 - -PYTHON_COMPAT=( python2_7 ) - -inherit autotools-utils eutils flag-o-matic fortran-2 python-any-r1 toolchain-funcs - -DESCRIPTION="A DFT electronic structure code using a wavelet basis set" -HOMEPAGE="http://www.abinit.org/downloads/plug-in-sources"; -SRC_URI=" - http://forge.abinit.org/fallbacks/${P}.tar.gz - https://raw.githubusercontent.com/gentoo-science/sci/master/patches/bigdft-abi-1.0.4-0005.patch - " - -LICENSE="GPL-3" -SLOT="0" -KEYWORDS="~amd64 ~x86 ~amd64-linux" -IUSE="cuda doc etsf_io glib mpi netcdf openmp opencl scalapack test" - -RDEPEND=" - >=sci-libs/libxc-1.2.0-r1[fortran] - virtual/blas - virtual/fortran - virtual/lapack - dev-libs/libyaml - mpi? ( virtual/mpi ) - cuda? ( dev-util/nvidia-cuda-sdk ) - opencl? ( virtual/opencl ) - glib? ( >=dev-libs/glib-2.22 ) - etsf_io? ( >=sci-libs/etsf_io-1.0.3-r2 ) - netcdf? ( - || ( - sci-libs/netcdf[fortran] - sci-libs/netcdf-fortran - ) - ) - scalapack? ( virtual/scalapack )" -DEPEND="${RDEPEND} - virtual/pkgconfig - >=sys-devel/autoconf-2.59 - doc? ( virtual/latex-base ) - ${PYTHON_DEPS} - dev-python/pyyaml[libyaml] - dev-util/gdbus-codegen - app-arch/tar - app-arch/gzip" - -DOCS=( README INSTALL ChangeLog AUTHORS NEWS ) - -FORTRAN_STANDARD=90 - -pkg_setup() { - # fortran-2.eclass does not handle mpi wrappers - if use mpi; then - export FC="mpif90" - export F77="mpif77" - export CC="mpicc" - else - tc-export FC F77 CC - fi - - # This should be correct. - # It is gcc-centric because toolchain-funcs.eclass is gcc-centric. - # Should a bug be filed against toolchain-funcs.eclass? - # if use openmp; then - # tc-has-openmp || \ - # die "Please select an openmp capable compiler like gcc[openmp]" - # fi - # - # Luckily Abinit is a fortran package. - # fortran-2.eclass has its own test for OpenMP support, - # more general than toolchain-funcs.eclass - # The test itself proceeds inside fortran-2_pkg_setup - if use openmp; then FORTRAN_NEED_OPENMP=1; fi - - fortran-2_pkg_setup - - if use openmp; then - # based on _fortran-has-openmp() of fortran-2.eclass - local openmp="" - local fcode=ebuild-openmp-flags.f - local _fc=$(tc-getFC) - - pushd "${T}" - cat <<- EOF > "${fcode}" - 1 call omp_get_num_threads - 2 end - EOF - - for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do - "${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break - done - - rm -f "${fcode}.*" - popd - - append-flags "${openmp}" - fi - - python-any-r1_pkg_setup -} - -src_prepare() { - epatch \ - "${FILESDIR}"/${P}-0002.patch \ - "${FILESDIR}"/${P}-0003.patch \ - "${FILESDIR}"/${P}-0004.patch \ - "${DISTDIR}"/${P}-0005.patch \ - "${FILESDIR}"/${P}-0006.patch \ - "${FILESDIR}"/${P}-0007.patch \ - "${FILESDIR}"/${P}-CUDA_gethostname.patch - - eautoreconf -} - -src_configure() { - local modules="${EPREFIX}/usr/include" - local netcdff_libs="-lnetcdff" - filter-flags '-m*' '-O*' "-pipe" - local nvcflags="${CFLAGS}" - _filter-var nvcflags '-m*' '-O*' "-pipe" "-W*" - use cuda && filter-ldflags '-m*' '-O*' "-pipe" "-W*" - local mylapack="lapack" - use scalapack && mylapack="scalapack" - local myeconfargs=( - $(use_enable mpi) - --enable-optimised-convolution - --enable-pseudo - --enable-libbigdft - --enable-binaries - --disable-minima-hopping - --disable-internal-libyaml - --enable-internal-libabinit - --with-moduledir="${modules}" - --with-ext-linalg="$($(tc-getPKG_CONFIG) --libs-only-l "${mylapack}")" - --with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L "${mylapack}")" - --with-libxc="yes" - --disable-internal-libxc - $(use_enable cuda cuda-gpu) - $(use_with cuda cuda-path /opt/cuda) - $(use_with cuda nvcc-flags "${nvcflags}") - $(use_enable opencl) - $(use_with etsf_io etsf-io) - "$(use etsf_io && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")" - $(use_with glib gobject) - $(use_with scalapack) - $(use_with scalapack scalapack-path "${EPREFIX}/usr/$(get_libdir)") - $(use_with scalapack blacs) - $(use_with scalapack blacs-path "${EPREFIX}/usr/$(get_libdir)") - PKG_CONFIG="$(tc-getPKG_CONFIG)" - FCFLAGS="${FCFLAGS}" - LD="$(tc-getLD)" - CPP="$(tc-getCPP)" - ) - autotools-utils_src_configure -} - -src_compile() { - #autotools-utils_src_compile() expanded - _check_build_dir - pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null - emake -j1 - sed -i -e's%\$(top_builddir)/[^ ]*/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc || die - popd > /dev/null - - #autotools-utils_src_compile - if use doc; then - VARTEXFONTS="${T}/fonts" - autotools-utils_src_compile doc - fi -} - -src_test() { - ewarn "The tests broken upstream. NOT testing" -} - -src_install() { - autotools-utils_src_install -} diff --git a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0002.patch b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0002.patch deleted file mode 100644 index e533022c7..000000000 --- a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0002.patch +++ /dev/null @@ -1,37 +0,0 @@ -*** bigdft-abi-1.0.4/src/wfn_opt/applyh.f90 Tue May 28 15:42:28 2013 ---- bigdft-patch/src/wfn_opt/applyh.f90 Thu Jun 6 11:29:13 2013 -*************** -*** 1104,1110 **** - istart_c=1 - if(at%npspcode(iatype)==7) then - call atom_projector_paw(ikpt,iat,idir,istart_c,iproj,nlpspd%nprojel,& -! lr,hx,hy,hz,rxyz(1,iat),at,orbs,nlpspd%plr(iat),proj,nwarnings,proj_G(iatype)) - else - call atom_projector(ikpt,iat,idir,istart_c,iproj,nlpspd%nprojel,& - lr,hx,hy,hz,rxyz(1,iat),at,orbs,nlpspd%plr(iat),proj,nwarnings) ---- 1104,1110 ---- - istart_c=1 - if(at%npspcode(iatype)==7) then - call atom_projector_paw(ikpt,iat,idir,istart_c,iproj,nlpspd%nprojel,& -! lr,hx,hy,hz,paw%rpaw(iatype),rxyz(1,iat),at,orbs,nlpspd%plr(iat),proj,nwarnings,proj_G(iatype)) - else - call atom_projector(ikpt,iat,idir,istart_c,iproj,nlpspd%nprojel,& - lr,hx,hy,hz,rxyz(1,iat),at,orbs,nlpspd%plr(iat),proj,nwarnings) -*************** -*** 1116,1122 **** - istart_c=1 - if(at%npspcode(iatype)==7) then - ! PAW case: -! call apply_atproj_iorb_paw(iat,iorb,nlpspd%nprojel,& - at,orbs,wfd,nlpspd%plr(iat),proj,& - psi(ispsi),hpsi(ispsi),eproj_sum,proj_G(iatype),paw) - else ---- 1116,1123 ---- - istart_c=1 - if(at%npspcode(iatype)==7) then - ! PAW case: -! call apply_atproj_iorb_paw(iat,iorb,ispsi,istart_c,& -! nlpspd%nprojel,& - at,orbs,wfd,nlpspd%plr(iat),proj,& - psi(ispsi),hpsi(ispsi),eproj_sum,proj_G(iatype),paw) - else diff --git a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0003.patch b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0003.patch deleted file mode 100644 index 5b406a9a7..000000000 --- a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0003.patch +++ /dev/null @@ -1,49 +0,0 @@ -*** bigdft-abi-1.0.4/src/init/gautowav.f90 Mon Jul 9 16:43:33 2012 ---- bigdft-patch/src/init/gautowav.f90 Mon Jun 10 11:16:37 2013 -*************** -*** 675,680 **** ---- 675,681 ---- - integer :: i_stat,i_all,ishell,iexpo,icoeff,iat,isat,ng,l,m,i,nterm,ig - integer :: nterms_max,nterms,iterm,n_gau,ml1,mu1,ml2,mu2,ml3,mu3 !n(c) iscoeff - real(gp) :: rx,ry,rz,gau_a -+ real(gp) :: gau_cut !only for PAW - integer, dimension(nterm_max) :: lx,ly,lz - real(gp), dimension(nterm_max) :: fac_arr - real(wp), allocatable, dimension(:,:,:) :: work -*************** -*** 746,762 **** - gau_a=G%xp(1,iexpo+ig-1) - n_gau=lx(i) - !print *,'x',gau_a,nterm,ncplx,kx,ky,kz,ml1,mu1,lr%d%n1 -! call gauss_to_daub_k(hx,kx*hx,ncplx,1,ncplx,fac_arr(i),rx,gau_a,n_gau,& - lr%ns1,lr%d%n1,ml1,mu1,& - wx(1,0,1,iterm),work,nw,perx) - n_gau=ly(i) - !print *,'y',ml2,mu2,lr%d%n2 -! call gauss_to_daub_k(hy,ky*hy,ncplx,1,ncplx,wfn_gau(icoeff),ry,gau_a,n_gau,& - lr%ns2,lr%d%n2,ml2,mu2,& - wy(1,0,1,iterm),work,nw,pery) - n_gau=lz(i) - !print *,'z',ml3,mu3,lr%d%n3 -! call gauss_to_daub_k(hz,kz*hz,ncplx,1,ncplx,G%psiat(:,iexpo+ig-1),rz,gau_a,n_gau,& - lr%ns3,lr%d%n3,ml3,mu3,& - wz(1,0,1,iterm),work,nw,perz) - iterm=iterm+1 ---- 747,763 ---- - gau_a=G%xp(1,iexpo+ig-1) - n_gau=lx(i) - !print *,'x',gau_a,nterm,ncplx,kx,ky,kz,ml1,mu1,lr%d%n1 -! call gauss_to_daub_k(hx,kx*hx,ncplx,1,ncplx,fac_arr(i),rx,gau_a,gau_cut,n_gau,& - lr%ns1,lr%d%n1,ml1,mu1,& - wx(1,0,1,iterm),work,nw,perx) - n_gau=ly(i) - !print *,'y',ml2,mu2,lr%d%n2 -! call gauss_to_daub_k(hy,ky*hy,ncplx,1,ncplx,wfn_gau(icoeff),ry,gau_a,gau_cut,n_gau,& - lr%ns2,lr%d%n2,ml2,mu2,& - wy(1,0,1,iterm),work,nw,pery) - n_gau=lz(i) - !print *,'z',ml3,mu3,lr%d%n3 -! call gauss_to_daub_k(hz,kz*hz,ncplx,1,ncplx,G%psiat(:,iexpo+ig-1),rz,gau_a,gau_cut,n_gau,& - lr%ns3,lr%d%n3,ml3,mu3,& - wz(1,0,1,iterm),work,nw,perz) - iterm=iterm+1 diff --git a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0004.patch b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0004.patch deleted file mode 100644 index e9af11a58..000000000 --- a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0004.patch +++ /dev/null @@ -1,20 +0,0 @@ -*** bigdft-abi-1.0.4/src/hpsiortho.f90 Wed Jan 30 10:10:56 2013 ---- bigdft-patch/src/hpsiortho.f90 Tue Jun 11 09:49:22 2013 -*************** -*** 720,726 **** - if(at%npspcode(1)==7) then - call atom_projector_paw(ikpt,iat,0,istart_c,iproj,& - nlpspd%nprojel,& -! Lzd%Glr,Lzd%hgrids(1),Lzd%hgrids(2),Lzd%hgrids(3),rxyz(1,iat),at,orbs,& - nlpspd%plr(iat),proj,nwarnings,proj_G(iatype)) - else - call atom_projector(ikpt,iat,0,istart_c,iproj,& ---- 720,727 ---- - if(at%npspcode(1)==7) then - call atom_projector_paw(ikpt,iat,0,istart_c,iproj,& - nlpspd%nprojel,& -! Lzd%Glr,Lzd%hgrids(1),Lzd%hgrids(2),Lzd%hgrids(3),& -! paw%rpaw(iatype),rxyz(1,iat),at,orbs,& - nlpspd%plr(iat),proj,nwarnings,proj_G(iatype)) - else - call atom_projector(ikpt,iat,0,istart_c,iproj,& diff --git a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0006.patch b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0006.patch deleted file mode 100644 index 56a67fc66..000000000 --- a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0006.patch +++ /dev/null @@ -1,43 +0,0 @@ -diff -urN bigdft-abi-1.0.4.old/configure bigdft-abi-1.0.4.new/configure ---- bigdft-abi-1.0.4.old/configure 2012-10-05 15:10:27.000000000 +0200 -+++ bigdft-abi-1.0.4.new/configure 2013-06-11 16:51:00.000000000 +0200 -@@ -9185,15 +9185,15 @@ - withlibabinit=no - fi - -- as_ac_File=`$as_echo "ac_cv_file_$ac_libabinit_dir/include/ab6_moldyn.$ax_fc_mod_ext" | $as_tr_sh` --{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_libabinit_dir/include/ab6_moldyn.$ax_fc_mod_ext" >&5 --$as_echo_n "checking for $ac_libabinit_dir/include/ab6_moldyn.$ax_fc_mod_ext... " >&6; } -+ as_ac_File=`$as_echo "ac_cv_file_$ac_libabinit_dir/include/ab7_moldyn.$ax_fc_mod_ext" | $as_tr_sh` -+{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_libabinit_dir/include/ab7_moldyn.$ax_fc_mod_ext" >&5 -+$as_echo_n "checking for $ac_libabinit_dir/include/ab7_moldyn.$ax_fc_mod_ext... " >&6; } - if eval \${$as_ac_File+:} false; then : - $as_echo_n "(cached) " >&6 - else - test "$cross_compiling" = yes && - as_fn_error $? "cannot check for file existence when cross compiling" "$LINENO" 5 --if test -r "$ac_libabinit_dir/include/ab6_moldyn.$ax_fc_mod_ext"; then -+if test -r "$ac_libabinit_dir/include/ab7_moldyn.$ax_fc_mod_ext"; then - eval "$as_ac_File=yes" - else - eval "$as_ac_File=no" -@@ -9208,15 +9208,15 @@ - moldyn="no" - fi - -- as_ac_File=`$as_echo "ac_cv_file_$ac_libabinit_dir/include/ab6_symmetry.$ax_fc_mod_ext" | $as_tr_sh` --{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_libabinit_dir/include/ab6_symmetry.$ax_fc_mod_ext" >&5 --$as_echo_n "checking for $ac_libabinit_dir/include/ab6_symmetry.$ax_fc_mod_ext... " >&6; } -+ as_ac_File=`$as_echo "ac_cv_file_$ac_libabinit_dir/include/ab7_symmetry.$ax_fc_mod_ext" | $as_tr_sh` -+{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_libabinit_dir/include/ab7_symmetry.$ax_fc_mod_ext" >&5 -+$as_echo_n "checking for $ac_libabinit_dir/include/ab7_symmetry.$ax_fc_mod_ext... " >&6; } - if eval \${$as_ac_File+:} false; then : - $as_echo_n "(cached) " >&6 - else - test "$cross_compiling" = yes && - as_fn_error $? "cannot check for file existence when cross compiling" "$LINENO" 5 --if test -r "$ac_libabinit_dir/include/ab6_symmetry.$ax_fc_mod_ext"; then -+if test -r "$ac_libabinit_dir/include/ab7_symmetry.$ax_fc_mod_ext"; then - eval "$as_ac_File=yes" - else - eval "$as_ac_File=no" diff --git a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0007.patch b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0007.patch deleted file mode 100644 index 8f871d8fd..000000000 --- a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0007.patch +++ /dev/null @@ -1,344 +0,0 @@ -diff -crB bigdft-abi-1.0.4/src/init/projectors.f90 bigdft-patch/src/init/projectors.f90 -*** bigdft-abi-1.0.4/src/init/projectors.f90 Thu Nov 29 11:09:02 2012 ---- bigdft-patch/src/init/projectors.f90 Thu Jun 6 11:31:46 2013 -*************** -*** 383,394 **** - END SUBROUTINE fill_projectors - - subroutine atom_projector_paw(ikpt,iat,idir,istart_c,iproj,nprojel,& -! lr,hx,hy,hz,rxyz,at,orbs,plr,proj,nwarnings,proj_G) - use module_base - use module_types - implicit none - integer, intent(in) :: iat,idir,ikpt,nprojel -! real(gp), intent(in) :: hx,hy,hz - type(atoms_data), intent(in) :: at - type(orbitals_data), intent(in) :: orbs - type(locreg_descriptors), intent(in) :: plr ---- 383,394 ---- - END SUBROUTINE fill_projectors - - subroutine atom_projector_paw(ikpt,iat,idir,istart_c,iproj,nprojel,& -! lr,hx,hy,hz,rpaw,rxyz,at,orbs,plr,proj,nwarnings,proj_G) - use module_base - use module_types - implicit none - integer, intent(in) :: iat,idir,ikpt,nprojel -! real(gp), intent(in) :: hx,hy,hz,rpaw - type(atoms_data), intent(in) :: at - type(orbitals_data), intent(in) :: orbs - type(locreg_descriptors), intent(in) :: plr -*************** -*** 460,466 **** - ! plr%wfd%keyvglob,plr%wfd%keyglob,proj_tmp(1),nwarnings) - !END DEBUG - call projector_paw(at%geocode,at%atomnames(ityp),iat,idir,l,i,& -! proj_G%psiat(:,jj),proj_G%xp(:,jj),rxyz(1),lr,& - hx,hy,hz,kx,ky,kz,proj_G%ncplx,ncplx_k,& - mbvctr_c,mbvctr_f,mbseg_c,mbseg_f,& - plr%wfd%keyvglob,plr%wfd%keyglob,proj_tmp(1),nwarnings) ---- 460,466 ---- - ! plr%wfd%keyvglob,plr%wfd%keyglob,proj_tmp(1),nwarnings) - !END DEBUG - call projector_paw(at%geocode,at%atomnames(ityp),iat,idir,l,i,& -! proj_G%psiat(:,jj),proj_G%xp(:,jj),rpaw,rxyz(1),lr,& - hx,hy,hz,kx,ky,kz,proj_G%ncplx,ncplx_k,& - mbvctr_c,mbvctr_f,mbseg_c,mbseg_f,& - plr%wfd%keyvglob,plr%wfd%keyglob,proj_tmp(1),nwarnings) -*************** -*** 646,651 **** ---- 646,652 ---- - integer :: istart_c,nterm,idir2 - real(gp) :: fpi,factor,rx,ry,rz - real(dp) :: scpr -+ real(gp) :: gau_cut !dummy here just for PAW - integer, dimension(3) :: nterm_arr - integer, dimension(nterm_max) :: lx,ly,lz - integer, dimension(3,nterm_max,3) :: lxyz_arr -*************** -*** 709,715 **** - - call crtproj(geocode,nterm,lr,hx,hy,hz,kx,ky,kz,& - ncplx_g,ncplx,& -! gau_a,factors,rx,ry,rz,lx,ly,lz,& - mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj(istart_c)) - - ! testing ---- 710,716 ---- - - call crtproj(geocode,nterm,lr,hx,hy,hz,kx,ky,kz,& - ncplx_g,ncplx,& -! gau_a,gau_cut,factors,rx,ry,rz,lx,ly,lz,& - mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj(istart_c)) - - ! testing -*************** -*** 1055,1061 **** - end subroutine projector_paw_isf - - subroutine projector_paw(geocode,atomname,iat,idir,l,i,& -! factor,gau_a,rxyz,lr,& - hx,hy,hz,kx,ky,kz,ncplx_g,ncplx_k,& - mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj,nwarnings) - use module_base ---- 1056,1062 ---- - end subroutine projector_paw_isf - - subroutine projector_paw(geocode,atomname,iat,idir,l,i,& -! factor,gau_a,gau_cut,rxyz,lr,& - hx,hy,hz,kx,ky,kz,ncplx_g,ncplx_k,& - mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj,nwarnings) - use module_base -*************** -*** 1066,1072 **** - integer, intent(in) :: iat,idir,l,i,mbvctr_c,mbvctr_f,mseg_c,mseg_f - integer, intent(in) :: ncplx_k,ncplx_g - type(locreg_descriptors),intent(in) :: lr -! real(gp), intent(in) :: hx,hy,hz,kx,ky,kz - !integer, dimension(2,3), intent(in) :: nboxp_c,nboxp_f - integer, dimension(mseg_c+mseg_f), intent(in) :: keyv_p - integer, dimension(2,mseg_c+mseg_f), intent(in) :: keyg_p ---- 1067,1073 ---- - integer, intent(in) :: iat,idir,l,i,mbvctr_c,mbvctr_f,mseg_c,mseg_f - integer, intent(in) :: ncplx_k,ncplx_g - type(locreg_descriptors),intent(in) :: lr -! real(gp), intent(in) :: hx,hy,hz,kx,ky,kz,gau_cut - !integer, dimension(2,3), intent(in) :: nboxp_c,nboxp_f - integer, dimension(mseg_c+mseg_f), intent(in) :: keyv_p - integer, dimension(2,mseg_c+mseg_f), intent(in) :: keyg_p -*************** -*** 1131,1137 **** - - call crtproj(geocode,nterm,lr,hx,hy,hz,kx,ky,kz,& - ncplx_g,ncplx_k,& -! gau_a,factors(1:ncplx_g,1:nterm),& - rx,ry,rz,lx(1:nterm),ly(1:nterm),lz(1:nterm),& - mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,& - proj(istart_c)) ---- 1132,1138 ---- - - call crtproj(geocode,nterm,lr,hx,hy,hz,kx,ky,kz,& - ncplx_g,ncplx_k,& -! gau_a,gau_cut,factors(1:ncplx_g,1:nterm),& - rx,ry,rz,lx(1:nterm),ly(1:nterm),lz(1:nterm),& - mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,& - proj(istart_c)) -*************** -*** 1248,1254 **** - !! in the arrays proj_c, proj_f - subroutine crtproj(geocode,nterm,lr, & - hx,hy,hz,kx,ky,kz,ncplx_g,ncplx_k,& -! gau_a,fac_arr,rx,ry,rz,lx,ly,lz, & - mvctr_c,mvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj) - use module_base - use module_types ---- 1249,1255 ---- - !! in the arrays proj_c, proj_f - subroutine crtproj(geocode,nterm,lr, & - hx,hy,hz,kx,ky,kz,ncplx_g,ncplx_k,& -! gau_a,gau_cut,fac_arr,rx,ry,rz,lx,ly,lz, & - mvctr_c,mvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj) - use module_base - use module_types -*************** -*** 1256,1262 **** - character(len=1), intent(in) :: geocode - integer, intent(in) :: nterm,mvctr_c,mvctr_f,mseg_c,mseg_f - integer, intent(in) :: ncplx_g,ncplx_k -! real(gp), intent(in) :: hx,hy,hz,rx,ry,rz,kx,ky,kz - integer, dimension(nterm), intent(in) :: lx,ly,lz - real(gp), dimension(ncplx_g,nterm), intent(in) :: fac_arr - real(gp), dimension(ncplx_g),intent(in):: gau_a ---- 1257,1263 ---- - character(len=1), intent(in) :: geocode - integer, intent(in) :: nterm,mvctr_c,mvctr_f,mseg_c,mseg_f - integer, intent(in) :: ncplx_g,ncplx_k -! real(gp), intent(in) :: hx,hy,hz,rx,ry,rz,kx,ky,kz,gau_cut - integer, dimension(nterm), intent(in) :: lx,ly,lz - real(gp), dimension(ncplx_g,nterm), intent(in) :: fac_arr - real(gp), dimension(ncplx_g),intent(in):: gau_a -*************** -*** 1313,1327 **** - - factor(:)=fac_arr(:,iterm) - n_gau=lx(iterm) -! call gauss_to_daub_k(hx,kx*hx,ncplx_w,ncplx_g,ncplx_k,factor,rx,gau_a,n_gau,ns1,n1,ml1,mu1,& - wprojx(1,0,1,iterm),work,nw,perx) - - n_gau=ly(iterm) -! call gauss_to_daub_k(hy,ky*hy,ncplx_w,ncplx_g,ncplx_k,1.d0,ry,gau_a,n_gau,ns2,n2,ml2,mu2,& - wprojy(1,0,1,iterm),work,nw,pery) - - n_gau=lz(iterm) -! call gauss_to_daub_k(hz,kz*hz,ncplx_w,ncplx_g,ncplx_k,1.d0,rz,gau_a,n_gau,ns3,n3,ml3,mu3,& - wprojz(1,0,1,iterm),work,nw,perz) - end do - !the filling of the projector should be different if ncplx_k==1 or 2 ---- 1314,1328 ---- - - factor(:)=fac_arr(:,iterm) - n_gau=lx(iterm) -! call gauss_to_daub_k(hx,kx*hx,ncplx_w,ncplx_g,ncplx_k,factor,rx,gau_a,gau_cut,n_gau,ns1,n1,ml1,mu1,& - wprojx(1,0,1,iterm),work,nw,perx) - - n_gau=ly(iterm) -! call gauss_to_daub_k(hy,ky*hy,ncplx_w,ncplx_g,ncplx_k,1.d0,ry,gau_a,gau_cut,n_gau,ns2,n2,ml2,mu2,& - wprojy(1,0,1,iterm),work,nw,pery) - - n_gau=lz(iterm) -! call gauss_to_daub_k(hz,kz*hz,ncplx_w,ncplx_g,ncplx_k,1.d0,rz,gau_a,gau_cut,n_gau,ns3,n3,ml3,mu3,& - wprojz(1,0,1,iterm),work,nw,perz) - end do - !the filling of the projector should be different if ncplx_k==1 or 2 -diff -crB bigdft-abi-1.0.4/src/modules/types.f90 bigdft-patch/src/modules/types.f90 -*** bigdft-abi-1.0.4/src/modules/types.f90 Thu Jan 3 10:18:08 2013 ---- bigdft-patch/src/modules/types.f90 Thu Jun 6 11:27:48 2013 -*************** -*** 1119,1124 **** ---- 1119,1125 ---- - type(cprj_objects),dimension(:,:),allocatable :: cprj - real(wp),dimension(:),pointer :: spsi - real(wp),dimension(:,:),pointer :: sij -+ real(dp),dimension(:),pointer :: rpaw - end type paw_objects - - contains -*************** -*** 2090,2095 **** ---- 2091,2097 ---- - nullify(paw%indlmn) - nullify(paw%spsi) - nullify(paw%sij) -+ nullify(paw%rpaw) - - if(present(rholoc)) then - nullify(rholoc%msz) -diff -crB bigdft-abi-1.0.4/src/wavelib/gauss_to_daub.f90 bigdft-patch/src/wavelib/gauss_to_daub.f90 -*** bigdft-abi-1.0.4/src/wavelib/gauss_to_daub.f90 Mon Jul 9 16:43:33 2012 ---- bigdft-patch/src/wavelib/gauss_to_daub.f90 Thu Jun 6 13:01:01 2013 -*************** -*** 448,454 **** - !! In this version, we dephase the projector to wrt the center of the gaussian - !! this should not have an impact on the results since the operator is unchanged - subroutine gauss_to_daub_k(hgrid,kval,ncplx_w,ncplx_g,ncplx_k,& -! factor,gau_cen,gau_a,n_gau,&!no err, errsuc - nstart,nmax,n_left,n_right,c,& - ww,nwork,periodic) !added work arrays ww with dimension nwork - use module_base ---- 448,454 ---- - !! In this version, we dephase the projector to wrt the center of the gaussian - !! this should not have an impact on the results since the operator is unchanged - subroutine gauss_to_daub_k(hgrid,kval,ncplx_w,ncplx_g,ncplx_k,& -! factor,gau_cen,gau_a,gau_cut,n_gau,&!no err, errsuc - nstart,nmax,n_left,n_right,c,& - ww,nwork,periodic) !added work arrays ww with dimension nwork - use module_base -*************** -*** 458,464 **** - integer, intent(in) :: ncplx_w !size of the ww matrix - integer, intent(in) :: ncplx_g !1 or 2 for simple or complex gaussians, respectively. - integer, intent(in) :: ncplx_k !use 2 for k-points. -! real(gp), intent(in) :: hgrid,gau_cen,kval - real(gp),dimension(ncplx_g),intent(in)::factor,gau_a - real(wp), dimension(0:nwork,2,ncplx_w), intent(inout) :: ww - integer, intent(out) :: n_left,n_right ---- 458,464 ---- - integer, intent(in) :: ncplx_w !size of the ww matrix - integer, intent(in) :: ncplx_g !1 or 2 for simple or complex gaussians, respectively. - integer, intent(in) :: ncplx_k !use 2 for k-points. -! real(gp), intent(in) :: hgrid,gau_cen,kval,gau_cut - real(gp),dimension(ncplx_g),intent(in)::factor,gau_a - real(wp), dimension(0:nwork,2,ncplx_w), intent(inout) :: ww - integer, intent(out) :: n_left,n_right -*************** -*** 467,473 **** - character(len=*), parameter :: subname='gauss_to_daub_k' - integer :: i_all,i_stat - integer :: rightx,leftx,right_t,i0,i,k,length,j,icplx -! real(gp) :: a1,a2,z0,h,x,r,coeff,r2,rk - real(gp) :: fac(ncplx_g) - real(wp) :: func,cval,sval,cval2,sval2 - real(wp), dimension(:,:,:), allocatable :: cc ---- 467,473 ---- - character(len=*), parameter :: subname='gauss_to_daub_k' - integer :: i_all,i_stat - integer :: rightx,leftx,right_t,i0,i,k,length,j,icplx -! real(gp) :: a1,a2,z0,h,x,r,coeff,r2,rk,gcut - real(gp) :: fac(ncplx_g) - real(wp) :: func,cval,sval,cval2,sval2 - real(wp), dimension(:,:,:), allocatable :: cc -*************** -*** 487,492 **** ---- 487,493 ---- - end if - i0=nint(gau_cen/hgrid) ! the array is centered at i0 - z0=gau_cen/hgrid-real(i0,gp) -+ gcut=gau_cut/hgrid - h=.125_gp*.5_gp - - !calculate the array sizes; -*************** -*** 655,681 **** - do i=leftx,rightx - x=real(i-i0*16,gp)*h - r=x-z0 -! r2=r*r -! cval=real(cos(a2*r2),wp) -! sval=real(sin(a2*r2),wp) -! r2=0.5_gp*r2/(a1**2) -! func=real(dexp(-real(r2,kind=8)),wp) -! ww(i-leftx,1,1)=func*cval -! ww(i-leftx,1,2)=func*sval - enddo - else - do i=leftx,rightx - x=real(i-i0*16,gp)*h - r=x-z0 -! r2=r*r -! cval=real(cos(a2*r2),wp) -! sval=real(sin(a2*r2),wp) -! coeff=r**n_gau -! r2=0.5_gp*r2/(a1**2) -! func=real(dexp(-real(r2,kind=8)),wp) -! func=real(coeff,wp)*func -! ww(i-leftx,1,1)=func*cval -! ww(i-leftx,1,2)=func*sval - enddo - end if - ---- 656,690 ---- - do i=leftx,rightx - x=real(i-i0*16,gp)*h - r=x-z0 -! if(abs(r)-gcut < 1e-8) then -! r2=r*r -! cval=real(cos(a2*r2),wp) -! sval=real(sin(a2*r2),wp) -! r2=0.5_gp*r2/(a1**2) -! func=real(dexp(-real(r2,kind=8)),wp) -! ww(i-leftx,1,1)=func*cval -! ww(i-leftx,1,2)=func*sval -! else -! ww(i-leftx,1,:)=0.0_wp -! end if - enddo - else - do i=leftx,rightx - x=real(i-i0*16,gp)*h - r=x-z0 -! if( abs(r)-gcut < 1e-8 ) then -! r2=r*r -! cval=real(cos(a2*r2),wp) -! sval=real(sin(a2*r2),wp) -! coeff=r**n_gau -! r2=0.5_gp*r2/(a1**2) -! func=real(dexp(-real(r2,kind=8)),wp) -! func=real(coeff,wp)*func -! ww(i-leftx,1,1)=func*cval -! ww(i-leftx,1,2)=func*sval -! else -! ww(i-leftx,1,:)=0.0_wp -! end if - enddo - end if - diff --git a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-CUDA_gethostname.patch b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-CUDA_gethostname.patch deleted file mode 100644 index 04c45b4d7..000000000 --- a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-CUDA_gethostname.patch +++ /dev/null @@ -1,22 +0,0 @@ -diff -Naurp bigdft-abi-1.0.4-orig/S_GPU/src/class_utils.h bigdft-abi-1.0.4/S_GPU/src/class_utils.h ---- bigdft-abi-1.0.4-orig/S_GPU/src/class_utils.h 2012-07-09 14:43:33.000000000 +0000 -+++ bigdft-abi-1.0.4/S_GPU/src/class_utils.h 2013-06-27 09:52:17.000000000 +0000 -@@ -32,6 +32,7 @@ - #include <config.h> - #endif - -+#include <unistd.h> - #include <sstream> - - class deleter -diff -Naurp bigdft-abi-1.0.4-orig/src/CUDA/check_cuda.h bigdft-abi-1.0.4/src/CUDA/check_cuda.h ---- bigdft-abi-1.0.4-orig/src/CUDA/check_cuda.h 2012-07-09 14:43:33.000000000 +0000 -+++ bigdft-abi-1.0.4/src/CUDA/check_cuda.h 2013-06-27 09:51:50.000000000 +0000 -@@ -1,6 +1,7 @@ - #ifndef __checkcuda__ - #define __checkcuda__ - -+#include <unistd.h> - #include <string> - #include <sstream> - diff --git a/sci-libs/bigdft-abi/metadata.xml b/sci-libs/bigdft-abi/metadata.xml deleted file mode 100644 index b5efea318..000000000 --- a/sci-libs/bigdft-abi/metadata.xml +++ /dev/null @@ -1,29 +0,0 @@ -<?xml version="1.0" encoding="UTF-8"?> -<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd";> -<pkgmetadata> - <maintainer type="project"> - <email>[email protected]</email> - <name>Gentoo Physics Project</name> - </maintainer> - <longdescription lang="en"> -BigDFT is a package whose main program allows one to find the total energy, -charge density and electronic structure of systems made of electrons and nuclei -(molecules and periodic solids) within Density Functional Theory (DFT), using -pseudopotentials and a wavelets basis. BigDFT-ABI is its fork by ABINIT developers -to serve as a library for sci-physics/abinit. -</longdescription> - <use> - <flag name="cuda">Enable support for nVidia CUDA</flag> - <flag name="etsf_io"> -Enable support for reading and writing the European Theoretical -Spectroscopy facility (ETSF) file format -</flag> - <flag name="glib"> -Compile with GLib Object System support -</flag> - <flag name="opencl">Enable support for OpenCL GPU acceleration</flag> - <flag name="scalapack"> -Use ScaLAPACK, a subset of LAPACK routines redesigned for heterogenous computing -</flag> - </use> -</pkgmetadata>
