test solid harmonic ordering runtime switchable #271
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change | ||||
|---|---|---|---|---|---|---|
| @@ -0,0 +1,130 @@ | ||||||
| ### Run-Time Compatibility | ||||||
|
|
||||||
| Functions are provided to check the library configuration and solid harmonics orderings at runtime: | ||||||
|
|
||||||
| Note: As of v2.8.0 (libtool-based), the configuration_accessor() function will return `(nyi)` by default. | ||||||
| Packagers are encouraged to patch a generated configuration string into file `configuration.cc.cmake.in` to | ||||||
| imitate future cmake-based behavior. See sample patch below. The string can be generated by editing | ||||||
| and running `export/cmake/configuration-gen.py`. | ||||||
| Also patch MAX_AM_ERI in `CMakeLists.txt` (of export tarball; `export/cmake/CMakeLists.txt.export` in repo src). | ||||||
|
|
||||||
| ``` | ||||||
| libint2::initialize(); | ||||||
| printf("SHGShell: %d\n", libint2::solid_harmonics_ordering()); | ||||||
| libint2::set_solid_harmonics_ordering(libint2::SHGShellOrdering_Gaussian); | ||||||
| printf("SHGShell: %d\n", libint2::solid_harmonics_ordering()); | ||||||
| // if patched as described above | ||||||
| printf("Configuration: %s\n", libint2::configuration_accessor().c_str()); | ||||||
| printf("Supports: dddd=%d mmmm=%d\n", libint2::supports("eri_dddd_d0"), libint2::supports("eri_mmmm_d0")); | ||||||
| libint2::finalize(); | ||||||
| ``` | ||||||
| ``` | ||||||
| SHGShell: 1 | ||||||
| SHGShell: 2 | ||||||
| Configuration: eri_dddd_d0_l2;eri_ffff_d0;ss;... | ||||||
| Supports: dddd=1 mmmm=0 | ||||||
| ``` | ||||||
|
|
||||||
| For the C library, a similar function is available: | ||||||
|
|
||||||
| ``` | ||||||
| printf("CMake Configuration (C) : %s\n", configuration_accessor()); | ||||||
| ``` | ||||||
| ``` | ||||||
| CMake Configuration (C) : eri_dddd_d0;eri_ffff_d0;ss;... | ||||||
| ``` | ||||||
|
|
||||||
| If you have a built libint2 library whose history you don't know, a command like this on Linux can provide the same information: | ||||||
|
|
||||||
| ``` | ||||||
| strings -n80 /a/random/L2/lying/around/libint2.so | ||||||
| ``` | ||||||
| ``` | ||||||
| ss;onebody_ii_d0;onebody_hh_d0;eri_iiI_d0;eri_iii_d0;eri_II_d0;eri_ii_d0;eri_hhhh_d0;eri_hhH_d0;eri_hhh_d0;eri_HH_d0;eri_hh_d0;eri_gggg_d1;eri_dddd_d1 | ||||||
| ``` | ||||||
|
|
||||||
| A patch like the following is suitable for an export tarball generated from the next following. | ||||||
| [See guide](#configuration-codes) for decoding the configuration components. | ||||||
|
|
||||||
| ``` | ||||||
| --- src/configuration.cc.cmake.in 2023-09-05 09:13:50.000000000 -0400 | ||||||
| +++ src/configuration.cc.cmake.in_basic 2023-09-05 23:41:00.444396591 -0400 | ||||||
| @@ -24,6 +24,6 @@ | ||||||
| @return the semicolon-separated strings from CMake components */ | ||||||
| const char * configuration_accessor() { | ||||||
| //return "@Libint2_CONFIG_COMPONENTS@"; | ||||||
| - return "(nyi)"; | ||||||
| + return "ss;multipole_nn_d0;multipole_mm_d0;multipole_ll_d0;multipole_kk_d0;multipole_ii_d0;multipole_hh_d0;multipole_gg_d0;multipole_ff_d0;multipole_dd_d0;onebody_ii_d0;onebody_hh_d0;onebody_gg_d0;onebody_ff_d0;onebody_dd_d0;onebody_hh_d1;onebody_gg_d1;onebody_ff_d1;onebody_dd_d1;onebody_gg_d2;onebody_ff_d2;onebody_dd_d2;eri_hhhh_d0;eri_gggg_d0;eri_ffff_d0;eri_dddd_d0;eri_gggg_d1;eri_ffff_d1;eri_dddd_d1;eri_iiI_d0;eri_hhI_d0;eri_hhH_d0;eri_ggI_d0;eri_ggH_d0;eri_ggG_d0;eri_ffI_d0;eri_ffH_d0;eri_ffG_d0;eri_ffF_d0;eri_ddI_d0;eri_ddH_d0;eri_ddG_d0;eri_ddF_d0;eri_ddD_d0;eri_hhH_d1;eri_ggH_d1;eri_ggG_d1;eri_ffH_d1;eri_ffG_d1;eri_ffF_d1;eri_ddH_d1;eri_ddG_d1;eri_ddF_d1;eri_ddD_d1;eri_iii_d0;eri_hhi_d0;eri_hhh_d0;eri_ggi_d0;eri_ggh_d0;eri_ggg_d0;eri_ffi_d0;eri_ffh_d0;eri_ffg_d0;eri_fff_d0;eri_ddi_d0;eri_ddh_d0;eri_ddg_d0;eri_ddf_d0;eri_ddd_d0;eri_hhh_d1;eri_ggh_d1;eri_ggg_d1;eri_ffh_d1;eri_ffg_d1;eri_fff_d1;eri_ddh_d1;eri_ddg_d1;eri_ddf_d1;eri_ddd_d1;eri_II_d0;eri_HH_d0;eri_GG_d0;eri_FF_d0;eri_DD_d0;eri_HH_d1;eri_GG_d1;eri_FF_d1;eri_DD_d1;eri_ii_d0;eri_hh_d0;eri_gg_d0;eri_ff_d0;eri_dd_d0;eri_hh_d1;eri_gg_d1;eri_ff_d1;eri_dd_d1;g12_gggg_d0;g12_ffff_d0;g12_dddd_d0;g12_gggg_d1;g12_ffff_d1;g12_dddd_d1"; | ||||||
| } | ||||||
| ``` | ||||||
| ``` | ||||||
| ./configure \ | ||||||
| --enable-eri=1 \ | ||||||
| --enable-eri3=1 \ | ||||||
| --enable-eri2=1 \ | ||||||
| --enable-1body=2 \ | ||||||
| --enable-g12=1 \ | ||||||
| --disable-1body-property-derivs \ | ||||||
| --with-multipole-max-order=10 \ | ||||||
| --with-g12-max-am=4 \ | ||||||
| --with-eri-max-am=5,4 \ | ||||||
| --with-eri3-max-am=6,5 \ | ||||||
| --with-eri2-max-am=6,5 \ | ||||||
| --with-max-am=6,5 | ||||||
| ``` | ||||||
|
|
||||||
|
|
||||||
| #### Configuration Codes | ||||||
|
|
||||||
| Evenually, these will be CMake Components, too. | ||||||
|
There was a problem hiding this comment.
Suggested change
|
||||||
|
|
||||||
| ``` | ||||||
| multipole_hh_dD - library includes spherical multipole integrals with max angular momentum up to | ||||||
| "h" (h=spdfghikl...; s,p not enumerated) and derivative order "D" (D=0,1,2,...). | ||||||
| For example, the presence of "multipole_ii_d0" means mpole ints are available for L=6. | ||||||
| onebody_hh_dD - library includes 1-body integrals with max angular momentum up to "h" | ||||||
| (h=spdfghikl...; s,p not enumerated) and derivative order "D" (D=0,1,2,...). | ||||||
| For example, the presence of "onebody_ii_d1" means onebody gradient ints are | ||||||
| available for L=6. | ||||||
| eri_hhhh_dD - library includes 2-body integrals with 4 centers and max angular momentum up to | ||||||
| "h" (h=spdfghikl...; s,p not enumerated) and derivative order "D" (D=0,1,2,...). | ||||||
| For example, the presence of "eri_ffff_d1" means 4-center gradient ints are | ||||||
| available for L=3. That is, the library was configured with at least | ||||||
| "--enable-eri=1 --with-eri-max-am=?,>=3". | ||||||
| eri_hhL_dD - library includes 2-body integrals with 3 centers and max angular momentum up to | ||||||
| eri_hhl_dD Cartesian "h" for the two paired centers and Cartesian "l" or solid harmonics "L" | ||||||
| for the unpaired/fitting center, (h/l=spdfghikl..., L=SPDFGHIKL...; l>=h | ||||||
| enumerated; s,p,S,P not enumerated) and derivative order "D" (D=0,1,2,...). The | ||||||
| "eri_hhL_dD" component is always available when 3-center ints are present. When pure | ||||||
| solid harmonics are assumed for 3-center ints, "eri_hhl_dD" will *not be available*. | ||||||
| For example, the presence of "eri_ffG_d0" means 3-center energy ints are | ||||||
| available for L=3 (paired centers) and L=4 (fitting center). That is, the library | ||||||
| was configured with at least "--enable-eri3=0 --with-max-am=3 --with-eri3-max-am=4". | ||||||
| The presence of "eri_ffg_d0" means the library configuration did not additionally | ||||||
| include "--enable-eri3-pure-sh[=yes]". | ||||||
| eri_HH_dD - library includes 2-body integrals with 2 centers and max angular momentum up to | ||||||
| eri_hh_dD Cartesian "h" or solid harmonics "H", (h=spdfghikl..., H=SPDFGHIKL...; s,p,S,P not | ||||||
| enumerated) and derivative order "D" (D=0,1,2,...). The "eri_HH_dD" component is | ||||||
| always available when 2-center ints are present. When pure solid harmonics are | ||||||
| assumed for 2-center ints, "eri_hh_dD" will *not be available*. | ||||||
| For example, the presence of "eri_FF_d2" means 2-center Hessian ints are | ||||||
| available for L=3. That is, the library was configured with at least | ||||||
| "--enable-eri2=2 --with-eri2-max-am=?,?,>=3". The presence of "eri_ff_d2" means the | ||||||
| library configuration did not additionally include "--enable-eri2-pure-sh[=yes]". | ||||||
| g12_hhhh_dD - library includes F12 integrals with Gaussian factors and max angular momentum up to | ||||||
| "h" (h=spdfghikl...; s,p not enumerated) and derivative order "D" (D=0,1,2,...). | ||||||
| For example, the presence of "g12_iiii_d2" means g12 Hessian ints are available for L=6. | ||||||
|
|
||||||
| cart shell_set used_by | ||||||
| -------- --------- ------- | ||||||
| ss - library integrals use ordering standard + standard = mpqc4, cp2k, psi4 (psi4 requires runtime-setting of solid harmonic ordering to Gaussian) | ||||||
| so - library integrals use ordering + orca | ||||||
| is - library integrals use ordering intv3 + standard = mpqc3 | ||||||
| io - library integrals use ordering + orca | ||||||
| gs - library integrals use ordering gamess + standard = gamess | ||||||
| go - library integrals use ordering + orca | ||||||
| os - library integrals use ordering orca + standard | ||||||
| oo - library integrals use ordering + orca = orca | ||||||
| bs - library integrals use ordering bagel + standard = bagel | ||||||
| bo - library integrals use ordering + orca | ||||||
| ``` | ||||||
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
|
|
@@ -125,6 +125,9 @@ esac | |
| AC_DEFINE_UNQUOTED(LIBINT_SHGSHELL_ORDERING,$libint_shgshell_ordering) | ||
| AC_DEFINE_UNQUOTED(LIBINT_SHGSHELL_ORDERING_STANDARD,$LIBINT_SHGSHELL_ORDERING_STANDARD) | ||
| AC_DEFINE_UNQUOTED(LIBINT_SHGSHELL_ORDERING_GAUSSIAN,$LIBINT_SHGSHELL_ORDERING_GAUSSIAN) | ||
| AC_SUBST(LIBINT_SHGSHELL_ORDERING_STANDARD) | ||
| AC_SUBST(LIBINT_SHGSHELL_ORDERING_GAUSSIAN) | ||
| AC_SUBST(LIBINT_SHGSHELL_ORDERING,$libint_shgshell_ordering) | ||
|
|
||
| LIBINT_SHELL_SET_STANDARD=1 AC_SUBST(LIBINT_SHELL_SET_STANDARD) | ||
| LIBINT_SHELL_SET_ORCA=2 AC_SUBST(LIBINT_SHELL_SET_ORCA) | ||
|
|
||
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
|
|
@@ -34,10 +34,10 @@ strip_some_preproc_symb:: exportdir | |
| -rm $(TOPDIR)/$(EXPORTDIR)/include/libint2/config.h.cmake.tmp | ||
|
|
||
| exportdir:: | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/INSTALL.export $(TOPDIR)/$(EXPORTDIR)/INSTALL | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/LICENSE.export $(TOPDIR)/$(EXPORTDIR)/LICENSE | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/README.md $(TOPDIR)/$(EXPORTDIR)/README.md | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/INSTALL.md $(TOPDIR)/$(EXPORTDIR)/INSTALL.md | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/COPYING $(TOPDIR)/$(EXPORTDIR)/COPYING | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/COPYING.LESSER $(TOPDIR)/$(EXPORTDIR)/COPYING.LESSER | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/CITATION $(TOPDIR)/$(EXPORTDIR)/CITATION | ||
|
|
@@ -98,6 +98,7 @@ exportdir:: | |
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/cmake/CMakeLists.txt.include.export $(TOPDIR)/$(EXPORTDIR)/include/CMakeLists.txt | ||
| $(INSTALL) $(INSTALLDIROPT) $(TOPDIR)/$(EXPORTDIR)/cmake | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/cmake/libint2-config.cmake.in $(TOPDIR)/$(EXPORTDIR)/cmake/libint2-config.cmake.in | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/cmake/libint2.pc.cmake.in $(TOPDIR)/$(EXPORTDIR)/cmake/libint2.pc.cmake.in | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/cmake/hftest.cmake $(TOPDIR)/$(EXPORTDIR)/cmake/hftest.cmake | ||
| $(INSTALL) $(INSTALLDIROPT) $(TOPDIR)/$(EXPORTDIR)/cmake/modules | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/cmake/modules/*.cmake $(TOPDIR)/$(EXPORTDIR)/cmake/modules | ||
|
|
||
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,4 +1,5 @@ | ||
| cmake_minimum_required(VERSION 3.16) # 3.16: unity build | ||
| # 3.15: new Python detection | ||
| # 3.8: introduced C++ standards as features | ||
| cmake_policy(SET CMP0079 NEW) | ||
|
|
||
|
|
@@ -15,6 +16,7 @@ if (LIBINT_BUILDID) | |
| else(LIBINT_BUILDID) | ||
| set(LIBINT_EXT_VERSION ${LIBINT_VERSION}) | ||
| endif(LIBINT_BUILDID) | ||
| set(MAX_AM_ERI "") # patch here in export tarball w/highest 4-center, 0-deriv ERI AM in numbers | ||
|
|
||
| # Add module directory and modules ===================================================================================== | ||
|
|
||
|
|
@@ -28,6 +30,10 @@ include(RedefaultableOption) | |
| include(CMakePushCheckState) | ||
| include(AddCustomTargetSubproject) | ||
|
|
||
| include(GNUInstallDirs) | ||
| set(L2 Libint2) # Namespace | ||
| set(pnv libint2) # projectnameversion | ||
|
|
||
| # Options ============================================================================================================== | ||
|
|
||
| redefaultable_option(REQUIRE_CXX_API "C++11 Libint interface" ON) | ||
|
|
@@ -188,12 +194,17 @@ foreach(FN IN LISTS LIBINT2_LIBRARY_CXX_SRC) | |
| list(APPEND LIB_CXX_SRC "src/${FN}") | ||
| endforeach() | ||
| # Create object files to use for static and shared libraries | ||
| add_library(libint2_obj OBJECT ${LIB_CXX_SRC} "src/configuration.cc") | ||
| target_include_directories(libint2_obj PRIVATE include ${PROJECT_BINARY_DIR}/include) | ||
| # Compile static library with position independent code | ||
|
|
||
| target_compile_definitions(libint2_obj PRIVATE __COMPILING_LIBINT2) | ||
| target_compile_features(libint2_obj PUBLIC "cxx_std_11") | ||
| set_target_properties( | ||
| libint2_obj | ||
| PROPERTIES | ||
| UNITY_BUILD TRUE | ||
| ) | ||
| if (TARGET MPFR::GMPXX) | ||
| target_link_libraries(libint2_obj PUBLIC MPFR::GMPXX) | ||
| endif() | ||
|
|
@@ -404,14 +415,23 @@ if (LIBINT_HAS_CXX_API) | |
| tests/unit/test-shell-order.cc | ||
| tests/unit/test-util.cc | ||
| ) | ||
| add_executable(unit_tests_s-libint2 EXCLUDE_FROM_ALL tests/unit/test.cc ${utests_src}) | ||
| target_compile_definitions(unit_tests_s-libint2 PRIVATE -DNO_LIBINT_COMPILER_CODE) | ||
| target_link_libraries(unit_tests_s-libint2 libint2_cxx) | ||
| add_test(libint2/unit_s/build "${CMAKE_COMMAND}" --build ${CMAKE_BINARY_DIR} --target unit_tests_s-libint2) | ||
| set_tests_properties(libint2/unit_s/build PROPERTIES FIXTURES_SETUP LIBINT2_UNIT_TESTS_EXEC) | ||
| add_test(NAME libint2/unit_s/run | ||
| COMMAND $<TARGET_FILE:unit_tests_s-libint2>) | ||
| set_tests_properties(libint2/unit_s/run | ||
| PROPERTIES FIXTURES_REQUIRED LIBINT2_UNIT_TESTS_EXEC) | ||
| add_executable(unit_tests_g-libint2 EXCLUDE_FROM_ALL tests/unit/test_g.cc ${utests_src}) | ||
| target_compile_definitions(unit_tests_g-libint2 PRIVATE -DNO_LIBINT_COMPILER_CODE) | ||
| target_link_libraries(unit_tests_g-libint2 libint2_cxx) | ||
| add_test(libint2/unit_g/build "${CMAKE_COMMAND}" --build ${CMAKE_BINARY_DIR} --target unit_tests_g-libint2) | ||
| set_tests_properties(libint2/unit_g/build PROPERTIES FIXTURES_SETUP LIBINT2_UNIT_TESTS_EXEC) | ||
| add_test(NAME libint2/unit_g/run | ||
| COMMAND $<TARGET_FILE:unit_tests_g-libint2>) | ||
| set_tests_properties(libint2/unit_g/run | ||
| PROPERTIES FIXTURES_REQUIRED LIBINT2_UNIT_TESTS_EXEC) | ||
|
|
||
| add_executable(hf-libint2 EXCLUDE_FROM_ALL tests/hartree-fock/hartree-fock.cc) | ||
|
|
@@ -545,6 +565,8 @@ configure_file( | |
|
|
||
| # In the future CMake switchover, configuration.h/cc define a string summary of capabilities. @ONLY is maximally deferred in case config2 changes the | ||
| # summary (as it used to when LIBINT_SHGSHELL_ORDERING was library-config-time selected). | ||
| # Note that in the future CMake switchover, configuration.cc should be a .cmake.in in the repo. It is not, for the moment, so the libtool build | ||
| # of the library works and because there's nothing to substitute until CMake knows the build configuration. | ||
| #configure_file(${PROJECT_SOURCE_DIR}/include/libint2/util/configuration.h.cmake.in ${PROJECT_BINARY_DIR}/include/libint2/util/configuration.h @ONLY) | ||
| configure_file(src/configuration.cc.cmake.in ${PROJECT_BINARY_DIR}/src/configuration.cc @ONLY) | ||
|
|
||
|
|
@@ -554,15 +576,18 @@ configure_file( | |
| @ONLY | ||
| ) | ||
|
|
||
| include(JoinPaths) | ||
| join_paths(libdir_for_pc_file "\${exec_prefix}" "${CMAKE_INSTALL_LIBDIR}") | ||
| join_paths(includedir_for_pc_file "\${prefix}" "${CMAKE_INSTALL_INCLUDEDIR}") | ||
| configure_file(cmake/libint2.pc.cmake.in libint2.pc @ONLY) | ||
|
|
||
| install( | ||
| FILES ${CMAKE_CURRENT_BINARY_DIR}/libint2.pc | ||
| DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig/ | ||
| COMPONENT ${L2}_Development | ||
| ) | ||
|
|
||
| # install cmake-processed files | ||
| install(FILES ${PROJECT_BINARY_DIR}/include/libint2/config.h | ||
| DESTINATION "${LIBINT2_INSTALL_INCLUDEDIR}/libint2") | ||
| install(FILES ${PROJECT_BINARY_DIR}/include/libint2/basis.h | ||
|
|
||
Oops, something went wrong.
Oops, something went wrong.
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.