mirror of https://github.com/TREX-CoE/trexio.git
Rewrote HDF5 detection
This commit is contained in:
parent
e2d8cd1972
commit
9355609ced
144
configure.ac
144
configure.ac
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@ -41,6 +41,25 @@ AC_SUBST([UNAME])
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## Checks for programs
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## -------------------
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# Fortran API [default: --with-fortran], do not disable in the dev mode
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AC_PROG_FC
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AC_ARG_WITH(fortran, [AS_HELP_STRING([--without-fortran],[do not test and install the Fortran API])], ok=$withval, ok=yes)
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AS_IF([test "$ok" = "yes"],[
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AC_FC_FREEFORM
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AC_FC_SRCEXT([f90])
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AC_PROG_FC_C_O
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AC_FC_LIBRARY_LDFLAGS
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# Specific options required with some compilers
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AS_CASE([$FC],
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[*gfortran*], [FCFLAGS="$FCFLAGS -fPIC"],
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[*flang*], [FCFLAGS="$FCFLAGS -fPIC"],
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[*ifort*], [FCFLAGS="$FCFLAGS -fPIC"],
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[])
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])
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AM_CONDITIONAL([HAVE_FORTRAN],[test "$ok" = "yes"])
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AC_LANG(C)
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AC_PROG_CC
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@ -52,51 +71,18 @@ AC_PROG_CC_C_O
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AM_PROG_CC_C_O
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# Fortran API [default: --with-fortran], do not disable in the dev mode
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AC_ARG_WITH(fortran, [AS_HELP_STRING([--without-fortran],[do not test and install the Fortran API])], ok=$withval, ok=yes)
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if test "$ok" = "yes"; then
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AC_PROG_FC
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AC_FC_FREEFORM
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AC_FC_SRCEXT([f90])
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AC_PROG_FC_C_O
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AC_FC_LIBRARY_LDFLAGS
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fi
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AM_CONDITIONAL([HAVE_FORTRAN],[test "$ok" = "yes"])
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# pkg-config
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PKG_PROG_PKG_CONFIG()
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PKG_CFLAGS=""
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PKG_LIBS=""
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AC_PROG_INSTALL
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AC_PROG_LN_S
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AC_PROG_GREP
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# Specific options required with some compilers
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case $FC in
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*gfortran*)
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FCFLAGS="$FCFLAGS -fPIC"
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;;
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*flang*)
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FCFLAGS="$FCFLAGS -fPIC"
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;;
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*ifort*)
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FCFLAGS="$FCFLAGS -fPIC"
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;;
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esac
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case $CC in
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*gcc*)
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CFLAGS="$CFLAGS -fPIC"
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;;
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*clang*)
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CFLAGS="$CFLAGS -fPIC"
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;;
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*icc*)
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CFLAGS="$CFLAGS -fPIC"
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;;
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esac
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AS_CASE([$CC],
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[*gcc*], [CFLAGS="$CFLAGS -fPIC"],
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[*clang*], [CFLAGS="$CFLAGS -fPIC"],
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[*icc*], [CFLAGS="$CFLAGS -fPIC"],
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[])
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# Check if `cp -r -n` works, otherwise use `cp -r`
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AC_CHECK_PROGS(CP_PROG, [cp])
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@ -135,64 +121,46 @@ AC_CHECK_HEADERS([fcntl.h inttypes.h stdint.h stdbool.h stdlib.h string.h unistd
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### HDF5
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### ----
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# Configure with HDF5 (default: --with-hdf5 using pkg-config) [optional]:
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# ./configure [--with-hdf5 or --with-hdf5=yes]
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HDF5_LIBS=""
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HDF5_CFLAGS=""
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AC_ARG_WITH([hdf5],
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AS_HELP_STRING([--with-hdf5=PATH], [Path to HDF5 library and headers]), [
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with_hdf5="$withval"], [with_hdf5="yes"])
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# Configure with user-provided path to HDF5:
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# ./configure --with-hdf5=/usr/lib/x86_64-linux-gnu/hdf5/serial
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AS_IF([test "x$with_hdf5" == "xno"], [
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AC_DEFINE([HAVE_HDF5], 0, [Define to 1 if HDF5 is available]) ],
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[test "x$with_hdf5" != "xyes"], [
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HDF5_PATH="$with_hdf5"
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HDF5_LIBS="-L$HDF5_PATH/lib -lhdf5 -lhdf5_hl"
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HDF5_CFLAGS="-I$HDF5_PATH/include"
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AC_DEFINE([HAVE_HDF5], 1, [Define to 1 if HDF5 is available]) ],
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[
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PKG_CHECK_MODULES([HDF5], [hdf5 >= 1.8])
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AS_IF([ test "${HDF5_LIBS}" == "" ], [
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AC_CHECK_LIB([hdf5], [H5Fcreate], [ HDF5_LIBS="-lhdf5" ])
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AC_CHECK_HEADER([hdf5.h], [HDF5_CFLAGS=""], [AC_MSG_ERROR([HDF5 header not found]) ])
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AC_CHECK_HEADER([hdf5_hl.h], [HDF5_CFLAGS=""], [AC_MSG_ERROR([HDF5 header not found]) ])
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])
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AC_DEFINE([HAVE_HDF5], 1, [Define to 1 if HDF5 is available])
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HDF5_LIBS="$HDF5_LIBS -lhdf5_hl"
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])
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# Configure without HDF5:
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# ./configure --without-hdf5 [or --with-hdf5=no]
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PKG_HDF5=""
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AX_LIB_HDF5()
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if test "x${with_hdf5}" = xno; then
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AC_MSG_WARN([
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------------------------------------------
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Configuring with the HDF5 library is
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recommended to build efficient TREXIO.
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------------------------------------------])
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else
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AC_CHECK_LIB([hdf5_hl],[main],[],[AC_MSG_ERROR(
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-----------------------------------
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Error: hdf5_hl library is required
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-----------------------------------
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)],[])ac_cv_lib_hdf5_hl=ac_cv_lib_hdf5_hl_main
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fi
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AM_CONDITIONAL([HAVE_HDF5],[test "x$with_hdf5" != "xno"])
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AC_SUBST([HDF5_LDFLAGS])
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AC_SUBST([HDF5_CFLAGS])
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AC_SUBST([HDF5_CPPFLAGS])
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CFLAGS="${HDF5_CFLAGS} ${CFLAGS}"
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CPPFLAGS="${HDF5_CPPFLAGS} ${CPPFLAGS}"
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LDFLAGS="${HDF5_LDFLAGS} ${LDFLAGS}"
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LIBS="${HDF5_LIBS} ${LIBS}"
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# Check if HDF5 is available with pkg-config.
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PKG_CHECK_MODULES([HDF5], [hdf5 >= 1.8], [
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PKG_HDF5="hdf5"
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],[
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PKG_HDF5=""
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])
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PKG_CFLAGS="${HDF5_CFLAGS}"
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PKG_LIBS="${HDF5_LIBS}"
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AC_SUBST([PKG_HDF5])
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AC_SUBST([PKG_CFLAGS])
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AC_SUBST([PKG_LIBS])
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AM_CONDITIONAL([HAVE_HDF5],[test "$with_hdf5" = "yes"])
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# The block below should only execute if the ax_lib_hdf5.m4 macro failed to find HDF5.
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# It is only needed to manually build Python API because setup.py depends on HDF5.
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if test "$HDF5_LDFLAGS" = "" || "$HDF5_CFLAGS" = ""; then
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HDF5_LDFLAGS="${PKG_LIBS}"
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HDF5_CFLAGS="${PKG_CFLAGS}"
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AC_SUBST([HDF5_CFLAGS])
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AC_SUBST([HDF5_LDFLAGS])
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fi
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#if test x"$HDF5_LDFLAGS" = "x" || x"$HDF5_CFLAGS" = "x"; then
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# AC_SUBST([HDF5_CFLAGS])
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# AC_SUBST([HDF5_LDFLAGS])
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#fi
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# Checks for typedefs, structures, and compiler characteristics.
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AC_TYPE_INT32_T
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@ -286,7 +254,7 @@ AC_CONFIG_FILES([Makefile
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pkgconfig/trexio.pc])
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AC_OUTPUT
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echo \
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AS_ECHO([ \
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"-------------------------------------------------
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${PACKAGE_NAME} Version ${PACKAGE_VERSION} ${GIT_HASH} ${TREXIO_DEVEL}
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@ -309,4 +277,4 @@ where the optional <target> is:
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all - build C library and Fortran binding
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check - run unit tests
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install - install the library
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--------------------------------------------------"
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--------------------------------------------------"])
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@ -1,323 +0,0 @@
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# ===========================================================================
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# https://www.gnu.org/software/autoconf-archive/ax_lib_hdf5.html
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# ===========================================================================
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#
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# SYNOPSIS
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#
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# AX_LIB_HDF5([serial/parallel])
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#
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# DESCRIPTION
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#
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# This macro provides tests of the availability of HDF5 library.
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#
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# The optional macro argument should be either 'serial' or 'parallel'. The
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# former only looks for serial HDF5 installations via h5cc. The latter
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# only looks for parallel HDF5 installations via h5pcc. If the optional
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# argument is omitted, serial installations will be preferred over
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# parallel ones.
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#
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# The macro adds a --with-hdf5 option accepting one of three values:
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#
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# no - do not check for the HDF5 library.
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# yes - do check for HDF5 library in standard locations.
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# path - complete path to the HDF5 helper script h5cc or h5pcc.
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#
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# If HDF5 is successfully found, this macro calls
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#
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# AC_SUBST(HDF5_VERSION)
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# AC_SUBST(HDF5_CC)
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# AC_SUBST(HDF5_CFLAGS)
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# AC_SUBST(HDF5_CPPFLAGS)
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# AC_SUBST(HDF5_LDFLAGS)
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# AC_SUBST(HDF5_LIBS)
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# AC_SUBST(HDF5_FC)
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# AC_SUBST(HDF5_FFLAGS)
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# AC_SUBST(HDF5_FLIBS)
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# AC_SUBST(HDF5_TYPE)
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# AC_DEFINE(HAVE_HDF5)
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#
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# and sets with_hdf5="yes". Additionally, the macro sets
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# with_hdf5_fortran="yes" if a matching Fortran wrapper script is found.
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# Note that Autoconf's Fortran support is not used to perform this check.
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# H5CC and H5FC will contain the appropriate serial or parallel HDF5
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# wrapper script locations.
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#
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# If HDF5 is disabled or not found, this macros sets with_hdf5="no" and
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# with_hdf5_fortran="no".
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#
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# Your configuration script can test $with_hdf to take any further
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# actions. HDF5_{C,CPP,LD}FLAGS may be used when building with C or C++.
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# HDF5_F{FLAGS,LIBS} should be used when building Fortran applications.
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#
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# To use the macro, one would code one of the following in "configure.ac"
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# before AC_OUTPUT:
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#
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# 1) dnl Check for HDF5 support
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# AX_LIB_HDF5()
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#
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# 2) dnl Check for serial HDF5 support
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# AX_LIB_HDF5([serial])
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#
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# 3) dnl Check for parallel HDF5 support
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# AX_LIB_HDF5([parallel])
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#
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# One could test $with_hdf5 for the outcome or display it as follows
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#
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# echo "HDF5 support: $with_hdf5"
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#
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# You could also for example, override the default CC in "configure.ac" to
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# enforce compilation with the compiler that HDF5 uses:
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#
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# AX_LIB_HDF5([parallel])
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# if test "$with_hdf5" = "yes"; then
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# CC="$HDF5_CC"
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# else
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# AC_MSG_ERROR([Unable to find HDF5, we need parallel HDF5.])
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# fi
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#
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# The HDF5_TYPE environment variable returns "parallel" or "serial",
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# depending on which type of library is found.
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#
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# LICENSE
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#
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# Copyright (c) 2009 Timothy Brown <tbrown@freeshell.org>
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# Copyright (c) 2010 Rhys Ulerich <rhys.ulerich@gmail.com>
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#
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# Copying and distribution of this file, with or without modification, are
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# permitted in any medium without royalty provided the copyright notice
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# and this notice are preserved. This file is offered as-is, without any
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# warranty.
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#serial 20
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AC_DEFUN([AX_LIB_HDF5], [
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AC_REQUIRE([AC_PROG_SED])
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AC_REQUIRE([AC_PROG_AWK])
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AC_REQUIRE([AC_PROG_GREP])
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dnl Check first argument is one of the recognized values.
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dnl Fail eagerly if is incorrect as this simplifies case statements below.
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if test "m4_normalize(m4_default([$1],[]))" = "" ; then
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: # Recognized value
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elif test "m4_normalize(m4_default([$1],[]))" = "serial" ; then
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: # Recognized value
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elif test "m4_normalize(m4_default([$1],[]))" = "parallel"; then
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: # Recognized value
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else
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AC_MSG_ERROR([
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Unrecognized value for AX[]_LIB_HDF5 within configure.ac.
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If supplied, argument 1 must be either 'serial' or 'parallel'.
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])
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fi
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dnl Add a default --with-hdf5 configuration option.
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AC_ARG_WITH([hdf5],
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AS_HELP_STRING(
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[--with-hdf5=[yes/no/PATH]],
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m4_case(m4_normalize([$1]),
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[serial], [location of h5cc for serial HDF5 configuration],
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[parallel], [location of h5pcc for parallel HDF5 configuration],
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[location of h5cc or h5pcc for HDF5 configuration])
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),
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[if test "$withval" = "no"; then
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with_hdf5="no"
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elif test "$withval" = "yes"; then
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with_hdf5="yes"
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else
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with_hdf5="yes"
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H5CC="$withval"
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fi],
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[with_hdf5="yes"]
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)
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dnl Set defaults to blank
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HDF5_CC=""
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HDF5_VERSION=""
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HDF5_CFLAGS=""
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HDF5_CPPFLAGS=""
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HDF5_LDFLAGS=""
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HDF5_LIBS=""
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HDF5_FC=""
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HDF5_FFLAGS=""
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HDF5_FLIBS=""
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HDF5_TYPE=""
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dnl Try and find hdf5 compiler tools and options.
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if test "$with_hdf5" = "yes"; then
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if test -z "$H5CC"; then
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dnl Check to see if H5CC is in the path.
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AC_PATH_PROGS(
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[H5CC],
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m4_case(m4_normalize([$1]),
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[serial], [h5cc],
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[parallel], [h5pcc],
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[h5cc h5pcc]),
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[])
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else
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AC_MSG_CHECKING([Using provided HDF5 C wrapper])
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AC_MSG_RESULT([$H5CC])
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fi
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AC_MSG_CHECKING([for HDF5 type])
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AS_CASE([$H5CC],
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[*h5pcc], [HDF5_TYPE=parallel],
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[*h5cc], [HDF5_TYPE=serial],
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[HDF5_TYPE=neither])
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AC_MSG_RESULT([$HDF5_TYPE])
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AC_MSG_CHECKING([for HDF5 libraries])
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if test ! -f "$H5CC" || test ! -x "$H5CC"; then
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AC_MSG_RESULT([no])
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AC_MSG_WARN(m4_case(m4_normalize([$1]),
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[serial], [
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Unable to locate serial HDF5 compilation helper script 'h5cc'.
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Please specify --with-hdf5=<LOCATION> as the full path to h5cc.
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HDF5 support is being disabled (equivalent to --with-hdf5=no).
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], [parallel],[
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Unable to locate parallel HDF5 compilation helper script 'h5pcc'.
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Please specify --with-hdf5=<LOCATION> as the full path to h5pcc.
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HDF5 support is being disabled (equivalent to --with-hdf5=no).
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], [
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Unable to locate HDF5 compilation helper scripts 'h5cc' or 'h5pcc'.
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Please specify --with-hdf5=<LOCATION> as the full path to h5cc or h5pcc.
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HDF5 support is being disabled (equivalent to --with-hdf5=no).
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]))
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with_hdf5="no"
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with_hdf5_fortran="no"
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else
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dnl Get the h5cc output
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HDF5_SHOW=$(eval $H5CC -show)
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dnl Get the actual compiler used
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HDF5_CC=$(eval $H5CC -show | head -n 1 | $AWK '{print $[]1}')
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if test "$HDF5_CC" = "ccache"; then
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HDF5_CC=$(eval $H5CC -show | head -n 1 | $AWK '{print $[]2}')
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fi
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dnl h5cc provides both AM_ and non-AM_ options
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dnl depending on how it was compiled either one of
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dnl these are empty. Lets roll them both into one.
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dnl Look for "HDF5 Version: X.Y.Z"
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HDF5_VERSION=$(eval $H5CC -showconfig | $GREP 'HDF5 Version:' \
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| $AWK '{print $[]3}')
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dnl A ideal situation would be where everything we needed was
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dnl in the AM_* variables. However most systems are not like this
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dnl and seem to have the values in the non-AM variables.
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dnl
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dnl We try the following to find the flags:
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dnl (1) Look for "NAME:" tags
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dnl (2) Look for "H5_NAME:" tags
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dnl (3) Look for "AM_NAME:" tags
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dnl
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HDF5_tmp_flags=$(eval $H5CC -showconfig \
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| $GREP 'FLAGS\|Extra libraries:' \
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| $AWK -F: '{printf("%s "), $[]2}' )
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dnl Find the installation directory and append include/
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HDF5_tmp_inst=$(eval $H5CC -showconfig \
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| $GREP 'Installation point:' \
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| $AWK '{print $[]NF}' )
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dnl Add this to the CPPFLAGS
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HDF5_CPPFLAGS="-I${HDF5_tmp_inst}/include"
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dnl Now sort the flags out based upon their prefixes
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for arg in $HDF5_SHOW $HDF5_tmp_flags ; do
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case "$arg" in
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-I*) echo $HDF5_CPPFLAGS | $GREP -e "$arg" 2>&1 >/dev/null \
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|| HDF5_CPPFLAGS="$HDF5_CPPFLAGS $arg"
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;;
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-L*) echo $HDF5_LDFLAGS | $GREP -e "$arg" 2>&1 >/dev/null \
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|| HDF5_LDFLAGS="$HDF5_LDFLAGS $arg"
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;;
|
||||
-l*) echo $HDF5_LIBS | $GREP -e "$arg" 2>&1 >/dev/null \
|
||||
|| HDF5_LIBS="$HDF5_LIBS $arg"
|
||||
;;
|
||||
esac
|
||||
done
|
||||
|
||||
HDF5_LIBS="-lhdf5 $HDF5_LIBS"
|
||||
AC_MSG_RESULT([yes (version $[HDF5_VERSION])])
|
||||
|
||||
dnl See if we can compile
|
||||
AC_LANG_PUSH([C])
|
||||
ax_lib_hdf5_save_CC=$CC
|
||||
ax_lib_hdf5_save_CPPFLAGS=$CPPFLAGS
|
||||
ax_lib_hdf5_save_LIBS=$LIBS
|
||||
ax_lib_hdf5_save_LDFLAGS=$LDFLAGS
|
||||
CC=$HDF5_CC
|
||||
CPPFLAGS=$HDF5_CPPFLAGS
|
||||
LIBS=$HDF5_LIBS
|
||||
LDFLAGS=$HDF5_LDFLAGS
|
||||
AC_CHECK_HEADER([hdf5.h], [ac_cv_hadf5_h=yes], [ac_cv_hadf5_h=no])
|
||||
AC_CHECK_LIB([hdf5], [H5Fcreate], [ac_cv_libhdf5=yes],
|
||||
[ac_cv_libhdf5=no])
|
||||
if test "$ac_cv_hadf5_h" = "no" && test "$ac_cv_libhdf5" = "no" ; then
|
||||
AC_MSG_WARN([Unable to compile HDF5 test program])
|
||||
fi
|
||||
dnl Look for HDF5's high level library
|
||||
AC_CHECK_LIB([hdf5_hl], [main],[HDF5_LIBS="-lhdf5_hl $HDF5_LIBS"], [], [])
|
||||
|
||||
CC=$ax_lib_hdf5_save_CC
|
||||
CPPFLAGS=$ax_lib_hdf5_save_CPPFLAGS
|
||||
LIBS=$ax_lib_hdf5_save_LIBS
|
||||
LDFLAGS=$ax_lib_hdf5_save_LDFLAGS
|
||||
AC_LANG_POP([C])
|
||||
|
||||
AC_MSG_CHECKING([for matching HDF5 Fortran wrapper])
|
||||
dnl Presume HDF5 Fortran wrapper is just a name variant from H5CC
|
||||
H5FC=$(eval echo -n $H5CC | $SED -n 's/cc$/fc/p')
|
||||
if test -x "$H5FC"; then
|
||||
AC_MSG_RESULT([$H5FC])
|
||||
with_hdf5_fortran="yes"
|
||||
AC_SUBST([H5FC])
|
||||
|
||||
dnl Again, pry any remaining -Idir/-Ldir from compiler wrapper
|
||||
for arg in `$H5FC -show`
|
||||
do
|
||||
case "$arg" in #(
|
||||
-I*) echo $HDF5_FFLAGS | $GREP -e "$arg" >/dev/null \
|
||||
|| HDF5_FFLAGS="$HDF5_FFLAGS $arg"
|
||||
;;#(
|
||||
-L*) echo $HDF5_FFLAGS | $GREP -e "$arg" >/dev/null \
|
||||
|| HDF5_FFLAGS="$HDF5_FFLAGS $arg"
|
||||
dnl HDF5 installs .mod files in with libraries,
|
||||
dnl but some compilers need to find them with -I
|
||||
echo $HDF5_FFLAGS | $GREP -e "-I${arg#-L}" >/dev/null \
|
||||
|| HDF5_FFLAGS="$HDF5_FFLAGS -I${arg#-L}"
|
||||
;;
|
||||
esac
|
||||
done
|
||||
|
||||
dnl Make Fortran link line by inserting Fortran libraries
|
||||
for arg in $HDF5_LIBS
|
||||
do
|
||||
case "$arg" in #(
|
||||
-lhdf5_hl) HDF5_FLIBS="$HDF5_FLIBS -lhdf5hl_fortran $arg"
|
||||
;; #(
|
||||
-lhdf5) HDF5_FLIBS="$HDF5_FLIBS -lhdf5_fortran $arg"
|
||||
;; #(
|
||||
*) HDF5_FLIBS="$HDF5_FLIBS $arg"
|
||||
;;
|
||||
esac
|
||||
done
|
||||
else
|
||||
AC_MSG_RESULT([no])
|
||||
with_hdf5_fortran="no"
|
||||
fi
|
||||
|
||||
AC_SUBST([HDF5_VERSION])
|
||||
AC_SUBST([HDF5_CC])
|
||||
AC_SUBST([HDF5_CFLAGS])
|
||||
AC_SUBST([HDF5_CPPFLAGS])
|
||||
AC_SUBST([HDF5_LDFLAGS])
|
||||
AC_SUBST([HDF5_LIBS])
|
||||
AC_SUBST([HDF5_FC])
|
||||
AC_SUBST([HDF5_FFLAGS])
|
||||
AC_SUBST([HDF5_FLIBS])
|
||||
AC_SUBST([HDF5_TYPE])
|
||||
AC_DEFINE([HAVE_HDF5], [1], [Defined if you have HDF5 support])
|
||||
fi
|
||||
fi
|
||||
])
|
||||
|
|
@ -1626,12 +1626,13 @@ trexio_cp(const char* source, const char* dest)
|
|||
|
||||
back_end_t back_end_local = TREXIO_AUTO;
|
||||
/* Try to determine the applicable backend if the back_end argument is TREXIO_AUTO */
|
||||
#ifdef HAVE_HDF5
|
||||
/* Check if the TREXIO file exists and if it is a directory */
|
||||
trexio_exit_code rc_text = trexio_text_inquire(source);
|
||||
if (rc_text == TREXIO_SUCCESS) {
|
||||
back_end_local = TREXIO_TEXT;
|
||||
} else {
|
||||
}
|
||||
#ifdef HAVE_HDF5
|
||||
else {
|
||||
/* If not, check if it is an HDF5 file */
|
||||
trexio_exit_code rc_hdf5 = trexio_hdf5_inquire(source);
|
||||
if (rc_hdf5 == TREXIO_SUCCESS) {
|
||||
|
|
@ -1640,11 +1641,12 @@ trexio_cp(const char* source, const char* dest)
|
|||
/* File is neither a directory nor an HDF5 file -> return an error */
|
||||
return TREXIO_FILE_ERROR;
|
||||
}
|
||||
#else
|
||||
/* In the current implementation if HDF5 back end is not available - then there is only back end left */
|
||||
back_end_local = TREXIO_TEXT;
|
||||
#endif
|
||||
}
|
||||
#else
|
||||
else {
|
||||
return TREXIO_FILE_ERROR;
|
||||
}
|
||||
#endif
|
||||
assert (back_end_local != TREXIO_AUTO);
|
||||
|
||||
if (trexio_inquire(dest) == TREXIO_SUCCESS) {
|
||||
|
|
|
|||
34
trex.org
34
trex.org
|
|
@ -616,21 +616,21 @@ power = [
|
|||
AOs are defined as
|
||||
|
||||
\[
|
||||
\chi_i (\mathbf{r}) = \mathcal{N}_i\, P_{\eta(i)}(\mathbf{r})\, R_{\theta(i)} (\mathbf{r})
|
||||
\chi_i (\mathbf{r}) = \mathcal{N}_i\, P_{\eta(i)}(\mathbf{r})\, R_{s(i)} (\mathbf{r})
|
||||
\]
|
||||
|
||||
where $i$ is the atomic orbital index,
|
||||
$P$ encodes for either the
|
||||
polynomials or the spherical harmonics, $\theta(i)$ returns the
|
||||
polynomials or the spherical harmonics, $s(i)$ returns the
|
||||
shell on which the AO is expanded, and $\eta(i)$ denotes which
|
||||
angular function is chosen.
|
||||
$\mathcal{N}_i$ is a normalization factor that enables the
|
||||
possibility to have different normalization coefficients within a
|
||||
shell, as in the GAMESS convention where
|
||||
$\mathcal{N}_{x^2} \ne \mathcal{N}_{xy}$ because
|
||||
\[ \left[ \iiint \left(x-X_A \right)^2 R_{\theta(i)}
|
||||
\[ \left[ \iiint \left(x-X_A \right)^2 R_{s(i)}
|
||||
(\mathbf{r}) dx\, dy\, dz \right]^{-1/2} \ne
|
||||
\left[ \iiint \left( x-X_A \right) \left( y-Y_A \right) R_{\theta(i)}
|
||||
\left[ \iiint \left( x-X_A \right) \left( y-Y_A \right) R_{s(i)}
|
||||
(\mathbf{r}) dx\, dy\, dz \right]^{-1/2}. \]
|
||||
|
||||
In such a case, one should set the normalization of the shell (in
|
||||
|
|
@ -640,12 +640,12 @@ power = [
|
|||
introduced here should be $\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}$.
|
||||
|
||||
#+NAME: ao
|
||||
| Variable | Type | Dimensions | Description |
|
||||
|-----------------+---------+------------+---------------------------------|
|
||||
| ~cartesian~ | ~int~ | | ~1~: true, ~0~: false |
|
||||
| ~num~ | ~dim~ | | Total number of atomic orbitals |
|
||||
| ~shell~ | ~index~ | ~(ao.num)~ | basis set shell for each AO |
|
||||
| ~normalization~ | ~float~ | ~(ao.num)~ | Normalization factors |
|
||||
| Variable | Type | Dimensions | Description |
|
||||
|-----------------+---------+------------+--------------------------------------|
|
||||
| ~cartesian~ | ~int~ | | ~1~: true, ~0~: false |
|
||||
| ~num~ | ~dim~ | | Total number of atomic orbitals |
|
||||
| ~shell~ | ~index~ | ~(ao.num)~ | Basis set shell for each AO |
|
||||
| ~normalization~ | ~float~ | ~(ao.num)~ | Normalization factor $\mathcal{N}_i$ |
|
||||
|
||||
#+CALL: json(data=ao, title="ao")
|
||||
|
||||
|
|
@ -741,7 +741,7 @@ power = [
|
|||
| Variable | Type | Dimensions | Description |
|
||||
|-----------------------+----------------+---------------------------------------------------+-----------------------------------------------|
|
||||
| ~eri~ | ~float sparse~ | ~(ao.num, ao.num, ao.num, ao.num)~ | Electron repulsion integrals |
|
||||
| ~eri_lr~ | ~float sparse~ | ~(ao.num, ao.num, ao.num, ao.num)~ | Long-range Electron repulsion integrals |
|
||||
| ~eri_lr~ | ~float sparse~ | ~(ao.num, ao.num, ao.num, ao.num)~ | Long-range electron repulsion integrals |
|
||||
| ~eri_cholesky_num~ | ~dim~ | | Number of Cholesky vectors for ERI |
|
||||
| ~eri_cholesky~ | ~float sparse~ | ~(ao.num, ao.num, ao_2e_int.eri_cholesky_num)~ | Cholesky decomposition of the ERI |
|
||||
| ~eri_lr_cholesky_num~ | ~dim~ | | Number of Cholesky vectors for long range ERI |
|
||||
|
|
@ -847,7 +847,7 @@ power = [
|
|||
| Variable | Type | Dimensions | Description |
|
||||
|-----------------------+----------------+---------------------------------------------------+-----------------------------------------------|
|
||||
| ~eri~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Electron repulsion integrals |
|
||||
| ~eri_lr~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Long-range Electron repulsion integrals |
|
||||
| ~eri_lr~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Long-range electron repulsion integrals |
|
||||
| ~eri_cholesky_num~ | ~dim~ | | Number of Cholesky vectors for ERI |
|
||||
| ~eri_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, mo_2e_int.eri_cholesky_num)~ | Cholesky decomposition of the ERI |
|
||||
| ~eri_lr_cholesky_num~ | ~dim~ | | Number of Cholesky vectors for long range ERI |
|
||||
|
|
@ -1096,15 +1096,15 @@ power = [
|
|||
| ~2e_updn~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \uparrow\downarrow component of the two-body reduced density matrix |
|
||||
| ~2e_dnup~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \downarrow\uparrow component of the two-body reduced density matrix |
|
||||
| ~2e_cholesky_num~ | ~dim~ | | Number of Cholesky vectors |
|
||||
| ~2e_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_cholesky_num)~ | Cholesky decomposition of the Two-body RDM (spin trace) |
|
||||
| ~2e_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_cholesky_num)~ | Cholesky decomposition of the two-body RDM (spin trace) |
|
||||
| ~2e_upup_cholesky_num~ | ~dim~ | | Number of Cholesky vectors |
|
||||
| ~2e_upup_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_upup_cholesky_num)~ | Cholesky decomposition of the Two-body RDM (\uparrow\uparrow) |
|
||||
| ~2e_upup_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_upup_cholesky_num)~ | Cholesky decomposition of the two-body RDM (\uparrow\uparrow) |
|
||||
| ~2e_dndn_cholesky_num~ | ~dim~ | | Number of Cholesky vectors |
|
||||
| ~2e_dndn_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_dndn_cholesky_num)~ | Cholesky decomposition of the Two-body RDM (\downarrow\downarrow) |
|
||||
| ~2e_dndn_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_dndn_cholesky_num)~ | Cholesky decomposition of the two-body RDM (\downarrow\downarrow) |
|
||||
| ~2e_updn_cholesky_num~ | ~dim~ | | Number of Cholesky vectors |
|
||||
| ~2e_updn_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_updn_cholesky_num)~ | Cholesky decomposition of the Two-body RDM (\uparrow\downarrow) |
|
||||
| ~2e_updn_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_updn_cholesky_num)~ | Cholesky decomposition of the two-body RDM (\uparrow\downarrow) |
|
||||
| ~2e_dnup_cholesky_num~ | ~dim~ | | Number of Cholesky vectors |
|
||||
| ~2e_dnup_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_dnup_cholesky_num)~ | Cholesky decomposition of the Two-body RDM (\downarrow\uparrow) |
|
||||
| ~2e_dnup_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_dnup_cholesky_num)~ | Cholesky decomposition of the two-body RDM (\downarrow\uparrow) |
|
||||
|
||||
#+CALL: json(data=rdm, title="rdm")
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue