diff --git a/configure.ac b/configure.ac index d9ebc09..f597680 100644 --- a/configure.ac +++ b/configure.ac @@ -41,6 +41,25 @@ AC_SUBST([UNAME]) ## Checks for programs ## ------------------- +# Fortran API [default: --with-fortran], do not disable in the dev mode +AC_PROG_FC +AC_ARG_WITH(fortran, [AS_HELP_STRING([--without-fortran],[do not test and install the Fortran API])], ok=$withval, ok=yes) +AS_IF([test "$ok" = "yes"],[ + AC_FC_FREEFORM + AC_FC_SRCEXT([f90]) + AC_PROG_FC_C_O + AC_FC_LIBRARY_LDFLAGS + + # Specific options required with some compilers + AS_CASE([$FC], + [*gfortran*], [FCFLAGS="$FCFLAGS -fPIC"], + [*flang*], [FCFLAGS="$FCFLAGS -fPIC"], + [*ifort*], [FCFLAGS="$FCFLAGS -fPIC"], + []) + +]) +AM_CONDITIONAL([HAVE_FORTRAN],[test "$ok" = "yes"]) + AC_LANG(C) AC_PROG_CC @@ -52,51 +71,18 @@ AC_PROG_CC_C_O AM_PROG_CC_C_O -# Fortran API [default: --with-fortran], do not disable in the dev mode -AC_ARG_WITH(fortran, [AS_HELP_STRING([--without-fortran],[do not test and install the Fortran API])], ok=$withval, ok=yes) -if test "$ok" = "yes"; then - AC_PROG_FC - AC_FC_FREEFORM - AC_FC_SRCEXT([f90]) - AC_PROG_FC_C_O - AC_FC_LIBRARY_LDFLAGS -fi - -AM_CONDITIONAL([HAVE_FORTRAN],[test "$ok" = "yes"]) - # pkg-config PKG_PROG_PKG_CONFIG() -PKG_CFLAGS="" -PKG_LIBS="" AC_PROG_INSTALL AC_PROG_LN_S AC_PROG_GREP -# Specific options required with some compilers -case $FC in - *gfortran*) - FCFLAGS="$FCFLAGS -fPIC" - ;; - *flang*) - FCFLAGS="$FCFLAGS -fPIC" - ;; - *ifort*) - FCFLAGS="$FCFLAGS -fPIC" - ;; -esac - -case $CC in - *gcc*) - CFLAGS="$CFLAGS -fPIC" - ;; - *clang*) - CFLAGS="$CFLAGS -fPIC" - ;; - *icc*) - CFLAGS="$CFLAGS -fPIC" - ;; -esac +AS_CASE([$CC], + [*gcc*], [CFLAGS="$CFLAGS -fPIC"], + [*clang*], [CFLAGS="$CFLAGS -fPIC"], + [*icc*], [CFLAGS="$CFLAGS -fPIC"], + []) # Check if `cp -r -n` works, otherwise use `cp -r` AC_CHECK_PROGS(CP_PROG, [cp]) @@ -135,64 +121,46 @@ AC_CHECK_HEADERS([fcntl.h inttypes.h stdint.h stdbool.h stdlib.h string.h unistd ### HDF5 ### ---- -# Configure with HDF5 (default: --with-hdf5 using pkg-config) [optional]: -# ./configure [--with-hdf5 or --with-hdf5=yes] +HDF5_LIBS="" +HDF5_CFLAGS="" +AC_ARG_WITH([hdf5], + AS_HELP_STRING([--with-hdf5=PATH], [Path to HDF5 library and headers]), [ + with_hdf5="$withval"], [with_hdf5="yes"]) -# Configure with user-provided path to HDF5: -# ./configure --with-hdf5=/usr/lib/x86_64-linux-gnu/hdf5/serial +AS_IF([test "x$with_hdf5" == "xno"], [ + AC_DEFINE([HAVE_HDF5], 0, [Define to 1 if HDF5 is available]) ], + [test "x$with_hdf5" != "xyes"], [ + HDF5_PATH="$with_hdf5" + HDF5_LIBS="-L$HDF5_PATH/lib -lhdf5 -lhdf5_hl" + HDF5_CFLAGS="-I$HDF5_PATH/include" + AC_DEFINE([HAVE_HDF5], 1, [Define to 1 if HDF5 is available]) ], + [ + PKG_CHECK_MODULES([HDF5], [hdf5 >= 1.8]) + AS_IF([ test "${HDF5_LIBS}" == "" ], [ + AC_CHECK_LIB([hdf5], [H5Fcreate], [ HDF5_LIBS="-lhdf5" ]) + AC_CHECK_HEADER([hdf5.h], [HDF5_CFLAGS=""], [AC_MSG_ERROR([HDF5 header not found]) ]) + AC_CHECK_HEADER([hdf5_hl.h], [HDF5_CFLAGS=""], [AC_MSG_ERROR([HDF5 header not found]) ]) + ]) + AC_DEFINE([HAVE_HDF5], 1, [Define to 1 if HDF5 is available]) + HDF5_LIBS="$HDF5_LIBS -lhdf5_hl" + ]) -# Configure without HDF5: -# ./configure --without-hdf5 [or --with-hdf5=no] - - -PKG_HDF5="" -AX_LIB_HDF5() - -if test "x${with_hdf5}" = xno; then - AC_MSG_WARN([ - ------------------------------------------ - Configuring with the HDF5 library is - recommended to build efficient TREXIO. - ------------------------------------------]) -else - AC_CHECK_LIB([hdf5_hl],[main],[],[AC_MSG_ERROR( ------------------------------------ -Error: hdf5_hl library is required ------------------------------------ -)],[])ac_cv_lib_hdf5_hl=ac_cv_lib_hdf5_hl_main - -fi +AM_CONDITIONAL([HAVE_HDF5],[test "x$with_hdf5" != "xno"]) +AC_SUBST([HDF5_LDFLAGS]) +AC_SUBST([HDF5_CFLAGS]) +AC_SUBST([HDF5_CPPFLAGS]) CFLAGS="${HDF5_CFLAGS} ${CFLAGS}" -CPPFLAGS="${HDF5_CPPFLAGS} ${CPPFLAGS}" -LDFLAGS="${HDF5_LDFLAGS} ${LDFLAGS}" LIBS="${HDF5_LIBS} ${LIBS}" -# Check if HDF5 is available with pkg-config. - -PKG_CHECK_MODULES([HDF5], [hdf5 >= 1.8], [ - PKG_HDF5="hdf5" - ],[ - PKG_HDF5="" - ]) -PKG_CFLAGS="${HDF5_CFLAGS}" -PKG_LIBS="${HDF5_LIBS}" - -AC_SUBST([PKG_HDF5]) -AC_SUBST([PKG_CFLAGS]) -AC_SUBST([PKG_LIBS]) - -AM_CONDITIONAL([HAVE_HDF5],[test "$with_hdf5" = "yes"]) # The block below should only execute if the ax_lib_hdf5.m4 macro failed to find HDF5. # It is only needed to manually build Python API because setup.py depends on HDF5. -if test "$HDF5_LDFLAGS" = "" || "$HDF5_CFLAGS" = ""; then - HDF5_LDFLAGS="${PKG_LIBS}" - HDF5_CFLAGS="${PKG_CFLAGS}" - AC_SUBST([HDF5_CFLAGS]) - AC_SUBST([HDF5_LDFLAGS]) -fi +#if test x"$HDF5_LDFLAGS" = "x" || x"$HDF5_CFLAGS" = "x"; then +# AC_SUBST([HDF5_CFLAGS]) +# AC_SUBST([HDF5_LDFLAGS]) +#fi # Checks for typedefs, structures, and compiler characteristics. AC_TYPE_INT32_T @@ -286,7 +254,7 @@ AC_CONFIG_FILES([Makefile pkgconfig/trexio.pc]) AC_OUTPUT -echo \ +AS_ECHO([ \ "------------------------------------------------- ${PACKAGE_NAME} Version ${PACKAGE_VERSION} ${GIT_HASH} ${TREXIO_DEVEL} @@ -309,4 +277,4 @@ where the optional is: all - build C library and Fortran binding check - run unit tests install - install the library ---------------------------------------------------" +--------------------------------------------------"]) diff --git a/m4/ax_lib_hdf5.m4 b/m4/ax_lib_hdf5.m4 deleted file mode 100644 index 86f97fb..0000000 --- a/m4/ax_lib_hdf5.m4 +++ /dev/null @@ -1,323 +0,0 @@ -# =========================================================================== -# https://www.gnu.org/software/autoconf-archive/ax_lib_hdf5.html -# =========================================================================== -# -# SYNOPSIS -# -# AX_LIB_HDF5([serial/parallel]) -# -# DESCRIPTION -# -# This macro provides tests of the availability of HDF5 library. -# -# The optional macro argument should be either 'serial' or 'parallel'. The -# former only looks for serial HDF5 installations via h5cc. The latter -# only looks for parallel HDF5 installations via h5pcc. If the optional -# argument is omitted, serial installations will be preferred over -# parallel ones. -# -# The macro adds a --with-hdf5 option accepting one of three values: -# -# no - do not check for the HDF5 library. -# yes - do check for HDF5 library in standard locations. -# path - complete path to the HDF5 helper script h5cc or h5pcc. -# -# If HDF5 is successfully found, this macro calls -# -# 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) -# -# and sets with_hdf5="yes". Additionally, the macro sets -# with_hdf5_fortran="yes" if a matching Fortran wrapper script is found. -# Note that Autoconf's Fortran support is not used to perform this check. -# H5CC and H5FC will contain the appropriate serial or parallel HDF5 -# wrapper script locations. -# -# If HDF5 is disabled or not found, this macros sets with_hdf5="no" and -# with_hdf5_fortran="no". -# -# Your configuration script can test $with_hdf to take any further -# actions. HDF5_{C,CPP,LD}FLAGS may be used when building with C or C++. -# HDF5_F{FLAGS,LIBS} should be used when building Fortran applications. -# -# To use the macro, one would code one of the following in "configure.ac" -# before AC_OUTPUT: -# -# 1) dnl Check for HDF5 support -# AX_LIB_HDF5() -# -# 2) dnl Check for serial HDF5 support -# AX_LIB_HDF5([serial]) -# -# 3) dnl Check for parallel HDF5 support -# AX_LIB_HDF5([parallel]) -# -# One could test $with_hdf5 for the outcome or display it as follows -# -# echo "HDF5 support: $with_hdf5" -# -# You could also for example, override the default CC in "configure.ac" to -# enforce compilation with the compiler that HDF5 uses: -# -# AX_LIB_HDF5([parallel]) -# if test "$with_hdf5" = "yes"; then -# CC="$HDF5_CC" -# else -# AC_MSG_ERROR([Unable to find HDF5, we need parallel HDF5.]) -# fi -# -# The HDF5_TYPE environment variable returns "parallel" or "serial", -# depending on which type of library is found. -# -# LICENSE -# -# Copyright (c) 2009 Timothy Brown -# Copyright (c) 2010 Rhys Ulerich -# -# Copying and distribution of this file, with or without modification, are -# permitted in any medium without royalty provided the copyright notice -# and this notice are preserved. This file is offered as-is, without any -# warranty. - -#serial 20 - -AC_DEFUN([AX_LIB_HDF5], [ - -AC_REQUIRE([AC_PROG_SED]) -AC_REQUIRE([AC_PROG_AWK]) -AC_REQUIRE([AC_PROG_GREP]) - -dnl Check first argument is one of the recognized values. -dnl Fail eagerly if is incorrect as this simplifies case statements below. -if test "m4_normalize(m4_default([$1],[]))" = "" ; then - : # Recognized value -elif test "m4_normalize(m4_default([$1],[]))" = "serial" ; then - : # Recognized value -elif test "m4_normalize(m4_default([$1],[]))" = "parallel"; then - : # Recognized value -else - AC_MSG_ERROR([ -Unrecognized value for AX[]_LIB_HDF5 within configure.ac. -If supplied, argument 1 must be either 'serial' or 'parallel'. -]) -fi - -dnl Add a default --with-hdf5 configuration option. -AC_ARG_WITH([hdf5], - AS_HELP_STRING( - [--with-hdf5=[yes/no/PATH]], - m4_case(m4_normalize([$1]), - [serial], [location of h5cc for serial HDF5 configuration], - [parallel], [location of h5pcc for parallel HDF5 configuration], - [location of h5cc or h5pcc for HDF5 configuration]) - ), - [if test "$withval" = "no"; then - with_hdf5="no" - elif test "$withval" = "yes"; then - with_hdf5="yes" - else - with_hdf5="yes" - H5CC="$withval" - fi], - [with_hdf5="yes"] -) - -dnl Set defaults to blank -HDF5_CC="" -HDF5_VERSION="" -HDF5_CFLAGS="" -HDF5_CPPFLAGS="" -HDF5_LDFLAGS="" -HDF5_LIBS="" -HDF5_FC="" -HDF5_FFLAGS="" -HDF5_FLIBS="" -HDF5_TYPE="" - -dnl Try and find hdf5 compiler tools and options. -if test "$with_hdf5" = "yes"; then - if test -z "$H5CC"; then - dnl Check to see if H5CC is in the path. - AC_PATH_PROGS( - [H5CC], - m4_case(m4_normalize([$1]), - [serial], [h5cc], - [parallel], [h5pcc], - [h5cc h5pcc]), - []) - else - AC_MSG_CHECKING([Using provided HDF5 C wrapper]) - AC_MSG_RESULT([$H5CC]) - fi - AC_MSG_CHECKING([for HDF5 type]) - AS_CASE([$H5CC], - [*h5pcc], [HDF5_TYPE=parallel], - [*h5cc], [HDF5_TYPE=serial], - [HDF5_TYPE=neither]) - AC_MSG_RESULT([$HDF5_TYPE]) - AC_MSG_CHECKING([for HDF5 libraries]) - if test ! -f "$H5CC" || test ! -x "$H5CC"; then - AC_MSG_RESULT([no]) - AC_MSG_WARN(m4_case(m4_normalize([$1]), - [serial], [ -Unable to locate serial HDF5 compilation helper script 'h5cc'. -Please specify --with-hdf5= as the full path to h5cc. -HDF5 support is being disabled (equivalent to --with-hdf5=no). -], [parallel],[ -Unable to locate parallel HDF5 compilation helper script 'h5pcc'. -Please specify --with-hdf5= as the full path to h5pcc. -HDF5 support is being disabled (equivalent to --with-hdf5=no). -], [ -Unable to locate HDF5 compilation helper scripts 'h5cc' or 'h5pcc'. -Please specify --with-hdf5= as the full path to h5cc or h5pcc. -HDF5 support is being disabled (equivalent to --with-hdf5=no). -])) - with_hdf5="no" - with_hdf5_fortran="no" - else - dnl Get the h5cc output - HDF5_SHOW=$(eval $H5CC -show) - - dnl Get the actual compiler used - HDF5_CC=$(eval $H5CC -show | head -n 1 | $AWK '{print $[]1}') - if test "$HDF5_CC" = "ccache"; then - HDF5_CC=$(eval $H5CC -show | head -n 1 | $AWK '{print $[]2}') - fi - - dnl h5cc provides both AM_ and non-AM_ options - dnl depending on how it was compiled either one of - dnl these are empty. Lets roll them both into one. - - dnl Look for "HDF5 Version: X.Y.Z" - HDF5_VERSION=$(eval $H5CC -showconfig | $GREP 'HDF5 Version:' \ - | $AWK '{print $[]3}') - - dnl A ideal situation would be where everything we needed was - dnl in the AM_* variables. However most systems are not like this - dnl and seem to have the values in the non-AM variables. - dnl - dnl We try the following to find the flags: - dnl (1) Look for "NAME:" tags - dnl (2) Look for "H5_NAME:" tags - dnl (3) Look for "AM_NAME:" tags - dnl - HDF5_tmp_flags=$(eval $H5CC -showconfig \ - | $GREP 'FLAGS\|Extra libraries:' \ - | $AWK -F: '{printf("%s "), $[]2}' ) - - dnl Find the installation directory and append include/ - HDF5_tmp_inst=$(eval $H5CC -showconfig \ - | $GREP 'Installation point:' \ - | $AWK '{print $[]NF}' ) - - dnl Add this to the CPPFLAGS - HDF5_CPPFLAGS="-I${HDF5_tmp_inst}/include" - - dnl Now sort the flags out based upon their prefixes - for arg in $HDF5_SHOW $HDF5_tmp_flags ; do - case "$arg" in - -I*) echo $HDF5_CPPFLAGS | $GREP -e "$arg" 2>&1 >/dev/null \ - || HDF5_CPPFLAGS="$HDF5_CPPFLAGS $arg" - ;; - -L*) echo $HDF5_LDFLAGS | $GREP -e "$arg" 2>&1 >/dev/null \ - || HDF5_LDFLAGS="$HDF5_LDFLAGS $arg" - ;; - -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 -]) diff --git a/src/templates_front/templator_front.org b/src/templates_front/templator_front.org index f4133b6..c278f33 100644 --- a/src/templates_front/templator_front.org +++ b/src/templates_front/templator_front.org @@ -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) { diff --git a/trex.org b/trex.org index e96cc38..474f552 100644 --- a/trex.org +++ b/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")