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Merge branch 'master' into fortran_interface

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pseewald committed Aug 21, 2018
2 parents c4f4919 + 0c9d40d commit b2ded4244110289125c2491e74f9c65d21a73ccc
Showing with 306,235 additions and 23,345 deletions.
  1. +11 −7 .travis.yml
  2. +11 −1 CHANGES
  3. +2 −2 CITATION
  4. +1 −1 LICENSE
  5. +1 −1 README.md
  6. +86 −0 bin/docker-travis-build.sh
  7. +9 −4 bin/travisci_build_linux.sh
  8. +4 −4 configure.ac
  9. +1 −1 export/LICENSE.export
  10. +2 −0 export/MakeVars.export
  11. +4 −6 export/Makefile
  12. +6 −2 export/Makefile.tests.export
  13. +35 −3 export/configure.export
  14. +3 −7 include/libint2.h
  15. +1 −1 include/libint2.hpp
  16. +2 −3 include/libint2/atom.h
  17. +13 −14 include/libint2/basis.h.in
  18. +175 −119 include/libint2/boys.h
  19. +5 −22,638 include/libint2/boys_cheb7.h
  20. +303,892 −0 include/libint2/boys_cheb7_v2.h
  21. +1 −1 include/libint2/boys_fwd.h
  22. +33 −26 include/libint2/cartesian.h
  23. +1 −1 include/libint2/cgshell_ordering.h
  24. +1 −1 include/libint2/cgshellinfo.h
  25. +126 −123 include/libint2/chemistry/elements.h
  26. +1 −1 include/libint2/chemistry/sto3g_atomic_density.h
  27. +5 −2 include/libint2/config.h.in
  28. +1 −1 include/libint2/cxxapi.h
  29. +1 −1 include/libint2/deriv_iter.h
  30. +1 −1 include/libint2/diis.h
  31. +13 −4 include/libint2/engine.h
  32. +35 −16 include/libint2/engine.impl.h
  33. +1 −1 include/libint2/lcao/1body.h
  34. +20 −14 include/libint2/lcao/molden.h
  35. +135 −0 include/libint2/numeric.h
  36. +12 −11 include/libint2/shell.h
  37. +1 −1 include/libint2/shgshell_ordering.h
  38. +2 −2 include/libint2/solidharmonics.h
  39. +29 −0 include/libint2/statics_definition.h
  40. +1 −1 include/libint2/util/any.h
  41. +1 −1 include/libint2/util/array_adaptor.h
  42. +1,039 −0 include/libint2/util/boys_cheb.nb
  43. +1 −1 include/libint2/util/compressed_pair.h
  44. +1 −1 include/libint2/util/cxxstd.h
  45. +1 −1 include/libint2/util/deprecated.h
  46. +1 −1 include/libint2/util/generated/libint2_iface.h
  47. +1 −1 include/libint2/util/generated/libint2_params.h
  48. +1 −1 include/libint2/util/generated/libint2_types.h
  49. +1 −1 include/libint2/util/intpart_iter.h
  50. +1 −1 include/libint2/util/intrinsic_operations.h
  51. +1 −1 include/libint2/util/intrinsic_types.h
  52. +1 −1 include/libint2/util/memory.h
  53. +1 −1 include/libint2/util/singleton.h
  54. +6 −3 include/libint2/util/small_vector.h
  55. +5 −1 include/libint2/util/timer.h
  56. +1 −1 include/libint2/util/type_traits.h
  57. +1 −1 include/libint2/util/vector.h
  58. +1 −1 include/libint2/util/vector_ppc.h
  59. +1 −1 include/libint2/util/vector_x86.h
  60. +1 −1 src/bin/libint/algebra.cc
  61. +1 −1 src/bin/libint/algebra.h
  62. +1 −1 src/bin/libint/bfset.h
  63. +1 −1 src/bin/libint/braket.h
  64. +3 −2 src/bin/libint/build_libint.cc
  65. +1 −1 src/bin/libint/buildtest.cc
  66. +1 −1 src/bin/libint/buildtest.h
  67. +1 −1 src/bin/libint/class_registry.cc
  68. +1 −1 src/bin/libint/class_registry.h
  69. +1 −1 src/bin/libint/code.cc
  70. +1 −1 src/bin/libint/code.h
  71. +1 −1 src/bin/libint/codeblock.cc
  72. +1 −1 src/bin/libint/codeblock.h
  73. +1 −1 src/bin/libint/comp_11_DivG12prime_xTx_11.h
  74. +1 −1 src/bin/libint/comp_11_g12tig12_11.h
  75. +1 −1 src/bin/libint/comp_11_gtg_11_1d.h
  76. +1 −1 src/bin/libint/comp_11_r12kr12lg12_11.h
  77. +1 −1 src/bin/libint/comp_11_r1dotr1g12_11.h
  78. +1 −1 src/bin/libint/comp_11_r1dotr2g12_11.h
  79. +1 −1 src/bin/libint/comp_11_r2dotr2g12_11.h
  80. +1 −1 src/bin/libint/comp_11_tig12_11.h
  81. +1 −1 src/bin/libint/comp_deriv_gauss.cc
  82. +1 −1 src/bin/libint/comp_deriv_gauss.h
  83. +1 −1 src/bin/libint/comp_xyz.cc
  84. +1 −1 src/bin/libint/comp_xyz.h
  85. +2 −2 src/bin/libint/context.cc
  86. +1 −1 src/bin/libint/context.h
  87. +1 −1 src/bin/libint/contractable.h
  88. +1 −1 src/bin/libint/default_params.cc
  89. +1 −1 src/bin/libint/default_params.h
  90. +1 −1 src/bin/libint/dg.cc
  91. +1 −1 src/bin/libint/dg.h
  92. +1 −1 src/bin/libint/dgarc.cc
  93. +1 −1 src/bin/libint/dgarc.h
  94. +1 −1 src/bin/libint/dgvertex.cc
  95. +1 −1 src/bin/libint/dgvertex.h
  96. +1 −1 src/bin/libint/dims.cc
  97. +1 −1 src/bin/libint/dims.h
  98. +1 −1 src/bin/libint/drtree.cc
  99. +1 −1 src/bin/libint/drtree.h
  100. +2 −1 src/bin/libint/entity.h
  101. +1 −1 src/bin/libint/equiv.h
  102. +1 −1 src/bin/libint/exception.h
  103. +1 −1 src/bin/libint/extract.cc
  104. +1 −1 src/bin/libint/extract.h
  105. +1 −1 src/bin/libint/flop.cc
  106. +1 −1 src/bin/libint/flop.h
  107. +1 −1 src/bin/libint/gauss.cc
  108. +1 −1 src/bin/libint/gaussoper.h
  109. +1 −1 src/bin/libint/generic_rr.h
  110. +1 −1 src/bin/libint/global_macros.h
  111. +1 −1 src/bin/libint/graph_registry.cc
  112. +1 −1 src/bin/libint/graph_registry.h
  113. +1 −1 src/bin/libint/hashable.h
  114. +1 −1 src/bin/libint/hrr.h
  115. +14 −5 src/bin/libint/iface.cc
  116. +1 −1 src/bin/libint/iface.h
  117. +1 −1 src/bin/libint/integral.h
  118. +1 −1 src/bin/libint/integral_11_11.h
  119. +1 −1 src/bin/libint/integral_11_11.impl.h
  120. +1 −1 src/bin/libint/integral_1_1.h
  121. +1 −1 src/bin/libint/integral_1_1.impl.h
  122. +1 −1 src/bin/libint/integral_decl.h
  123. +1 −1 src/bin/libint/intset_to_ints.h
  124. +1 −1 src/bin/libint/iter.cc
  125. +1 −1 src/bin/libint/iter.h
  126. +1 −1 src/bin/libint/itr_11_twoprep_11.h
  127. +1 −1 src/bin/libint/key.h
  128. +1 −1 src/bin/libint/master_ints_list.h
  129. +1 −1 src/bin/libint/master_rrs_list.h
  130. +1 −1 src/bin/libint/memory.cc
  131. +1 −1 src/bin/libint/memory.h
  132. +1 −1 src/bin/libint/multipole.cc
  133. +1 −1 src/bin/libint/multipole.h
  134. +1 −1 src/bin/libint/onep_1_1.h
  135. +1 −1 src/bin/libint/oper.cc
  136. +1 −1 src/bin/libint/oper.h
  137. +1 −1 src/bin/libint/policy.cc
  138. +1 −1 src/bin/libint/policy.h
  139. +1 −1 src/bin/libint/policy_spec.cc
  140. +1 −1 src/bin/libint/policy_spec.h
  141. +1 −1 src/bin/libint/polyconstr.h
  142. +1 −1 src/bin/libint/prefactors.cc
  143. +1 −1 src/bin/libint/prefactors.h
  144. +1 −1 src/bin/libint/purgeable.cc
  145. +1 −1 src/bin/libint/purgeable.h
  146. +1 −1 src/bin/libint/quanta.h
  147. +1 −1 src/bin/libint/r12kg12_11_11.h
  148. +1 −1 src/bin/libint/r1dotr1g12_11_11.h
  149. +1 −1 src/bin/libint/r1dotr2g12_11_11.h
  150. +1 −1 src/bin/libint/r2dotr2g12_11_11.h
  151. +1 −1 src/bin/libint/rr.cc
  152. +1 −1 src/bin/libint/rr.h
  153. +1 −1 src/bin/libint/singl_stack.h
  154. +1 −1 src/bin/libint/smart_ptr.h
  155. +1 −1 src/bin/libint/strategy.cc
  156. +1 −1 src/bin/libint/strategy.h
  157. +1 −1 src/bin/libint/tactic.cc
  158. +1 −1 src/bin/libint/tactic.h
  159. +1 −1 src/bin/libint/task.cc
  160. +1 −1 src/bin/libint/task.h
  161. +1 −1 src/bin/libint/test.cc
  162. +1 −1 src/bin/libint/tig12_11_11.h
  163. +1 −1 src/bin/libint/traits.h
  164. +1 −1 src/bin/libint/twoprep_11_11.h
  165. +1 −1 src/bin/libint/uncontract.h
  166. +1 −1 src/bin/libint/util.cc
  167. +1 −1 src/bin/libint/util.h
  168. +1 −1 src/bin/libint/util_types.h
  169. +1 −1 src/bin/libint/vectorn.h
  170. +1 −1 src/bin/libint/vrr_11_r12kg12_11.h
  171. +1 −1 src/bin/libint/vrr_11_twoprep_11.h
  172. +1 −1 src/bin/libint/vrr_1_onep_1.h
  173. +1 −1 src/bin/profile/chrono.cc
  174. +1 −1 src/bin/profile/generate_t0g12_code.cc
  175. +6 −2 src/bin/profile/profile.cc
  176. +2 −129 src/bin/test_eri/eri.h
  177. +1 −1 src/bin/test_eri/generate_eri_code.cc
  178. +5 −7 src/bin/test_eri/prep_libint2.h
  179. +2 −1 src/bin/test_eri/test_eri.cc
  180. +1 −1 src/bin/test_eri/test_eri_rys.cc
  181. +1 −1 src/bin/test_eri/test_eri_rys_vec.cc
  182. +2 −1 src/bin/test_eri/time_eri.cc
  183. +1 −1 src/lib/libint/GenericContract.h
  184. +1 −1 src/lib/libint/GenericGaussDeriv.h
  185. +1 −1 src/lib/libint/GenericGaussDeriv.impl.h
  186. +1 −1 src/lib/libint/GenericScale.h
  187. +1 −1 src/lib/libint/ITR_xs_xs.h
  188. +1 −1 src/lib/libint/OSVRR_sx_sx.h
  189. +1 −1 src/lib/libint/OSVRR_sx_sx_deriv.h
  190. +1 −1 src/lib/libint/OSVRR_xs_xs.h
  191. +1 −1 src/lib/libint/OSVRR_xs_xs_deriv.h
  192. +1 −1 src/lib/libint/VRR_GTG_1d_xx_xx.h
  193. +1 −1 src/lib/libint/VRR_GTG_1d_xx_xx_vec.h
  194. +1 −1 src/lib/libint/VRR_r12kg12_xs_xs.h
  195. +4 −3 tests/eri/test.cc
  196. +1 −1 tests/hartree-fock/hartree-fock++-validate.py
  197. +4 −4 tests/hartree-fock/hartree-fock++.cc
  198. +13 −12 tests/hartree-fock/hartree-fock.cc
  199. +7 −3 tests/unit/Makefile
  200. +6 −0 tests/unit/c-api-util.cc
  201. +151 −0 tests/unit/c-api.c
  202. +48 −0 tests/unit/test-boys.cc
  203. +77 −0 tests/unit/test-c-api.cc
  204. +4 −4 tests/unit/test-core.cc
  205. +6 −0 tests/unit/test.cc
View
@@ -5,10 +5,14 @@ compiler:
- clang
- gcc
env:
- GCC_VERSION=5
- GCC_VERSION=6
- GCC_VERSION=7
- GCC_VERSION=8
matrix:
- GCC_VERSION=5
- GCC_VERSION=6
- GCC_VERSION=7
- GCC_VERSION=8
global:
- BUILD_PREFIX=/home/travis/_build
- INSTALL_PREFIX=/home/travis/_install
matrix:
exclude:
- compiler: clang
@@ -21,12 +25,9 @@ sudo: false
addons:
apt:
sources:
- george-edison55-precise-backports
- ubuntu-toolchain-r-test
- boost-latest
- llvm-toolchain-trusty-5.0
- llvm-toolchain-trusty-6.0
- llvm-toolchain-trusty
packages:
- g++-5
- g++-6
@@ -41,6 +42,9 @@ addons:
- libeigen3-dev
- libboost1.55-dev
install: true
before_install:
- env
- mkdir -p ${BUILD_PREFIX} && mkdir -p ${INSTALL_PREFIX}
script:
- ./bin/travisci_build_$TRAVIS_OS_NAME.sh
after_failure:
View
12 CHANGES
@@ -3,7 +3,17 @@
Following is a brief summary of changes made in each release of Libint.
- 2018-xx-yy: 2.5.0
- 2018-xx-yy: 2.5.0-beta.3
- validation target in exported library works correctly in absence of C++11 API
- 2018-xx-yy: 2.5.0-beta.2
- fixed molden exporter
- 2-body core engine singleton re-initialization is thread-safe
- improved precision of Chebyshev Boys engine and made it the default for 1-e Coulomb ints
- fixed precision handling in reference Boys engine to support arbitrary precision
- resolved issue #105: libint2.h is again usable from C, added unit test
- 2018-07-11: 2.5.0-beta.1
- resolved issue 90
- resolved issue 91: fixed formatting errors in def2-sv(p)-c, def2-tzvp-c, and def2-tzvpp-c basis set definitions
- resolved issue 95
View
@@ -18,8 +18,8 @@ The literature citation for the present version in bibtex format is:
author = "E.~F.~Valeev",
title = "Libint: A library for the evaluation of molecular integrals of many-body operators over Gaussian functions",
howpublished = "http://libint.valeyev.net/",
note = "version 2.4.2",
year = 2017
note = "version 2.5.0-beta.1",
year = 2018
}
Also, please include the scientific citations for the methods and basis
View
@@ -1,6 +1,6 @@
Libint - a library for the evaluation of molecular integrals of many-body operators over Gaussian functions
Copyright (C) 2004-2017 Edward F. Valeev
Copyright (C) 2004-2018 Edward F. Valeev
Libint is free software. Most of the source code of the Libint compiler (code generator)
can be redistributed and/or modified under the terms of the GNU General Public License, version 3,
View
@@ -6,4 +6,4 @@ Libint - a library for the evaluation of molecular integrals of many-body operat
See [the wiki](https://github.com/evaleev/libint/wiki) for installation and usage instructions.
Copyright (C) 2004-2017 Edward F. Valeev
Copyright (C) 2004-2018 Edward F. Valeev
View
@@ -0,0 +1,86 @@
#!/bin/sh
# this script builds a 'Trusty' env docker image used by Travis-CI for Libint project
#
# to run bash in the image: docker run -it libint-travis-debug bash -l
# see https://github.com/evaleev/libint/wiki/Travis-CI-Administration-Notes for further instructions
# N.B. relevant locations:
# - source dir: /home/travis/build/evaleev/libint (TRAVIS_BUILD_DIR env in Travis jobs)
# - build dir: /home/travis/_build
# - install dir: /home/travis/_install
# this is where in the container file system Travis-CI "starts"
export TRAVIS_BUILD_TOPDIR=/home/travis/build
##############################################################
# make a script to download all prereqs and clone libint repo
setup=setup.sh
cat > $setup << END
#!/bin/sh
curl -sSL "http://apt.llvm.org/llvm-snapshot.gpg.key" | apt-key add -
echo "deb http://apt.llvm.org/trusty/ llvm-toolchain-trusty-6.0 main" | tee -a /etc/apt/sources.list > /dev/null
apt-add-repository -y "ppa:ubuntu-toolchain-r/test"
apt-add-repository -y "ppa:boost-latest/ppa"
apt-get -yq update >> ~/apt-get-update.log
apt-get -yq --no-install-suggests --no-install-recommends --force-yes install g++-5 g++-6 g++-7 g++-8 gfortran-5 gfortran-6 gfortran-7 gfortran-8 libgmp-dev libeigen3-dev libboost1.55-all-dev clang-6.0
mkdir -p ${TRAVIS_BUILD_TOPDIR}
cd ${TRAVIS_BUILD_TOPDIR}
git clone https://github.com/evaleev/libint.git ${TRAVIS_BUILD_TOPDIR}/evaleev/libint
END
chmod +x $setup
##############################################################
# make a script to build everything once in the container
build=build.sh
cat > $build << END
#!/bin/sh
cd /home/travis/_build
export BUILD_PREFIX=/home/travis/_build
export INSTALL_PREFIX=/home/travis/_install
export TRAVIS_BUILD_DIR=${TRAVIS_BUILD_TOPDIR}/evaleev/libint
./travisci_build_linux.sh
END
chmod +x $build
##############################################################
# make Dockerfile
cat > Dockerfile << END
# Travis default 'Trusty' image
FROM travisci/ci-garnet:packer-1503972846
# Use baseimage-docker's init system.
CMD ["/sbin/my_init"]
# create source, build, and install dirs
RUN mkdir -p /home/travis/_build
RUN mkdir -p /home/travis/_install
# install prereqs
ADD $setup /home/travis/_build/$setup
RUN /home/travis/_build/$setup
# Clean up APT when done.
RUN apt-get clean && rm -rf /var/lib/apt/lists/* /tmp/* /var/tmp/*
# copy travis scripts
ADD travisci_build_linux.sh /home/travis/_build/travisci_build_linux.sh
ADD $build /home/travis/_build/$build
END
function clean_up {
rm -f $setup $build Dockerfile
exit
}
trap clean_up SIGHUP SIGINT SIGTERM
##############################################################
# build a dev image
docker build -t libint-travis-debug .
##############################################################
# extra admin tasks, uncomment as needed
##############################################################
# done
clean_up
@@ -21,15 +21,20 @@ export CXXFLAGS="-std=c++11 -Wno-enum-compare $OPENMPFLAGS $EXTRAFLAGS"
export LDFLAGS=$OPENMPFLAGS
export LIBINT_NUM_THREADS=2
cd ${TRAVIS_BUILD_DIR}
./autogen.sh
./configure CPPFLAGS='-I/usr/include/eigen3' --with-max-am=2,2 --with-eri-max-am=2,2 --with-eri3-max-am=3,2 --enable-eri=1 --enable-eri3=1 --enable-1body=1 --disable-1body-property-derivs --with-multipole-max-order=2
cd ${BUILD_PREFIX}
mkdir -p build
cd build
${TRAVIS_BUILD_DIR}/configure CPPFLAGS='-I/usr/include/eigen3' --with-max-am=2,2 --with-eri-max-am=2,2 --with-eri3-max-am=3,2 --enable-eri=1 --enable-eri3=1 --enable-1body=1 --disable-1body-property-derivs --with-multipole-max-order=2
make -j2
make check
cd src/bin/test_eri; ./stdtests.pl; cd ../../..
make export
mkdir export_build
mv libint-*.tgz export_build
cd ${BUILD_PREFIX}
mkdir -p export_build
mv build/libint-*.tgz export_build
cd export_build
tar -xvzf libint-*.tgz
rm -f libint-*.tgz
View
@@ -1,6 +1,6 @@
define([libint_mmm_version],[2.4.2])
define([libint_buildid],[])
define([libint_so_version],[2:2:0])
define([libint_mmm_version],[2.5.0])
define([libint_buildid],[beta.2])
define([libint_so_version],[2:3:0])
dnl --------- Begin ---------
dnl Process this file with autoconf to produce a configure script.
@@ -1292,7 +1292,7 @@ AC_ARG_ENABLE(mpfr,
)
],
[AC_MSG_RESULT([yes])
AC_DEFINE(HAVE_MPFR)
AC_DEFINE(LIBINT_HAS_MPFR)
],
[
AC_MSG_RESULT([no])
View
@@ -1,6 +1,6 @@
Libint - a library for the evaluation of molecular integrals of many-body operators over Gaussian functions
Copyright (C) 2004-2017 Edward F. Valeev
Copyright (C) 2004-2018 Edward F. Valeev
Libint is free software. The generated Libint library can be distributed under
the GNU Lesser General Public License, version 3, (see files COPYING.LESSER and COPYING,
View
@@ -69,6 +69,8 @@ ARFLAGS = @ARFLAGS@
LD = @LD@
LDFLAGS = @LDFLAGS@
CC = @CC@
INSTALL = @INSTALL@
INSTALLDIROPT = -d -m 0755
INSTALLLIBOPT = -m 0644
View
@@ -30,8 +30,8 @@ $(TOPDIR)/$(EXPORTDIR)/configure:: exportdir strip_some_preproc_symb
strip_some_preproc_symb:: exportdir
cat $(TOPDIR)/$(EXPORTDIR)/include/libint2_params.h | sed -e '/^#ifndef LIBINT2_ALIGN_SIZE/,/^#endif/d' | sed -e '/^#ifndef LIBINT2_REALTYPE/,/^#endif/d' > $(TOPDIR)/$(EXPORTDIR)/include/libint2_params.h.tmp
-$(INSTALL) $(INSTALLLIBOPT) $(TOPDIR)/$(EXPORTDIR)/include/libint2_params.h.tmp $(TOPDIR)/$(EXPORTDIR)/include/libint2_params.h
cat $(TOPDIR)/$(EXPORTDIR)/include/libint2/config.h.in | grep -v LIBINT_ALIGN_SIZE | grep -v HAVE_POSIX_MEMALIGN | grep -v LIBINT_USER_DEFINED_REAL | grep -v "LIBINT_SHGSHELL_ORDERING " > $(TOPDIR)/$(EXPORTDIR)/include/libint2/config.h.tmp \
&& printf "/* EXTRA DEFINES DETERMINED BY CONFIGURE OF THE EXPORTED LIBRARY */\n#ifndef _libint2_include_libint2_config_h_1\n#define _libint2_include_libint2_config_h_1\n#undef LIBINT2_ALIGN_SIZE\n#undef HAVE_POSIX_MEMALIGN\n#undef LIBINT2_REALTYPE\n#undef LIBINT_SHGSHELL_ORDERING\n#endif /* header guard #2 */\n" >> $(TOPDIR)/$(EXPORTDIR)/include/libint2/config.h.tmp
cat $(TOPDIR)/$(EXPORTDIR)/include/libint2/config.h.in | grep -v LIBINT_ALIGN_SIZE | grep -v LIBINT_HAS_MPFR | grep -v HAVE_POSIX_MEMALIGN | grep -v LIBINT_USER_DEFINED_REAL | grep -v "LIBINT_SHGSHELL_ORDERING " > $(TOPDIR)/$(EXPORTDIR)/include/libint2/config.h.tmp \
&& printf "/* EXTRA DEFINES DETERMINED BY CONFIGURE OF THE EXPORTED LIBRARY */\n#ifndef _libint2_include_libint2_config_h_1\n#define _libint2_include_libint2_config_h_1\n#undef LIBINT2_ALIGN_SIZE\n#undef HAVE_POSIX_MEMALIGN\n#undef LIBINT_HAS_MPFR\n#undef LIBINT2_REALTYPE\n#undef LIBINT_SHGSHELL_ORDERING\n#endif /* header guard #2 */\n" >> $(TOPDIR)/$(EXPORTDIR)/include/libint2/config.h.tmp
-$(INSTALL) $(INSTALLLIBOPT) $(TOPDIR)/$(EXPORTDIR)/include/libint2/config.h.tmp $(TOPDIR)/$(EXPORTDIR)/include/libint2/config.h.in
exportdir::
@@ -84,10 +84,8 @@ exportdir::
$(INSTALL) $(INSTALLDIROPT) $(TOPDIR)/$(EXPORTDIR)/tests/unit
-$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/tests/unit/catch.hpp $(TOPDIR)/$(EXPORTDIR)/tests/unit/catch.hpp
-$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/tests/unit/fixture.h $(TOPDIR)/$(EXPORTDIR)/tests/unit/fixture.h
-$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/tests/unit/test.cc $(TOPDIR)/$(EXPORTDIR)/tests/unit/test.cc
-$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/tests/unit/test-core.cc $(TOPDIR)/$(EXPORTDIR)/tests/unit/test-core.cc
-$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/tests/unit/test-permute.cc $(TOPDIR)/$(EXPORTDIR)/tests/unit/test-permute.cc
-$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/tests/unit/test-1body.cc $(TOPDIR)/$(EXPORTDIR)/tests/unit/test-1body.cc
-$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/tests/unit/*.cc $(TOPDIR)/$(EXPORTDIR)/tests/unit
-$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/tests/unit/*.c $(TOPDIR)/$(EXPORTDIR)/tests/unit
$(INSTALL) $(INSTALLDIROPT) $(TOPDIR)/$(EXPORTDIR)/tests/hartree-fock
-$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/tests/hartree-fock/hartree-fock.cc $(TOPDIR)/$(EXPORTDIR)/tests/hartree-fock/hartree-fock.cc
-$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/tests/hartree-fock/hartree-fock++.cc $(TOPDIR)/$(EXPORTDIR)/tests/hartree-fock/hartree-fock++.cc
@@ -22,6 +22,7 @@ TEST4 = hartree-fock/hartree-fock++
check2::
check3::
check4::
ifeq ($(LIBINT_HAS_CXX11),yes)
ifeq ($(LIBINT_SUPPORTS_ONEBODY),yes)
@@ -44,11 +45,14 @@ check4:: $(TEST4)
endif
endif
CXXTEST2SRC = $(TEST2).cc $(TEST2)-core.cc $(TEST2)-permute.cc $(TEST2)-1body.cc
CXXTEST2SRC = $(TEST2).cc $(TEST2)-core.cc $(TEST2)-permute.cc $(TEST2)-1body.cc $(TEST2)-boys.cc $(TEST2)-c-api.cc unit/c-api-util.cc
CXXTEST2OBJ = $(CXXTEST2SRC:%.cc=%.o)
CXXTEST2DEP = $(CXXTEST2SRC:%.cc=%.$(DEPSUF))
CTEST2SRC = unit/c-api.c
CTEST2OBJ = $(CTEST2SRC:%.c=%.o)
$(TEST2): $(CXXTEST2OBJ)
$(TEST2): $(CXXTEST2OBJ) $(CTEST2OBJ)
$(LTLINK) $(CXX) $(LDFLAGS) $(COMPUTE_LIB) $(SYSLIBS) -o $@ $^
$(TEST3): $(TEST3).o
View
@@ -1,6 +1,6 @@
define([libint_mmm_version],[2.4.2])
define([libint_buildid],[])
define([libint_so_version],[2:2:0])
define([libint_mmm_version],[2.5.0])
define([libint_buildid],[beta.2])
define([libint_so_version],[2:3:0])
dnl --------- Begin ---------
dnl Process this file with autoconf to produce a configure script.
@@ -371,6 +371,38 @@ else # no posix_memalign = death
exit 1
fi
dnl ---------- Check for optional MPFR library (needed for high-precision testing) --------
AC_ARG_ENABLE(mpfr,
AS_HELP_STRING([--enable-mpfr],[Use MPFR library to test Libint integrals in high precision.]),
[
case $enableval in
yes)
AC_CHECK_HEADER(mpfr.h,[
AC_MSG_CHECKING([if MPFR library is usable])
LIBS="-lmpfr $LIBS"
AC_LINK_IFELSE(
[AC_LANG_PROGRAM(
[[#include <mpfr.h>
]],
[[
mpfr_t x; mpfr_init(x);
]]
)
],
[AC_MSG_RESULT([yes])
AC_DEFINE(LIBINT_HAS_MPFR)
],
[
AC_MSG_RESULT([no])
]
)
]
)
;;
esac
]
)
dnl ------------------ Check for real type. If given, check if it is usable -----------------------
AC_ARG_WITH(real-type,
View
@@ -1,5 +1,5 @@
/*
* Copyright (C) 2004-2017 Edward F. Valeev
* Copyright (C) 2004-2018 Edward F. Valeev
*
* This file is part of Libint.
*
@@ -35,12 +35,8 @@
#include <libint2/util/generated/libint2_types.h>
#if defined(__cplusplus)
# include <libint2/util/type_traits.h>
namespace libint2 {
typedef LIBINT2_REALTYPE value_type;
typedef libint2::vector_traits<value_type>::scalar_type scalar_type;
}; /* namespace libint2 */
#endif /* C++ only */
#include <libint2/numeric.h>
#endif
#endif /* header guard */
View
@@ -1,5 +1,5 @@
/*
* Copyright (C) 2004-2017 Edward F. Valeev
* Copyright (C) 2004-2018 Edward F. Valeev
*
* This file is part of Libint.
*
View
@@ -1,5 +1,5 @@
/*
* Copyright (C) 2004-2017 Edward F. Valeev
* Copyright (C) 2004-2018 Edward F. Valeev
*
* This file is part of Libint.
*
@@ -104,8 +104,7 @@ namespace libint2 {
// .xyz files report element labels, hence convert to atomic numbers
int Z = -1;
using libint2::chemistry::element_info;
for(const auto& e: element_info) {
for(const auto& e: libint2::chemistry::get_element_info()) {
if (strcaseequal(e.symbol, element_symbol)) {
Z = e.Z;
break;
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