misc. fixes

Author: loriab

CMakeLists.txt

@@ -74,6 +74,9 @@ option_with_default(LIBINT_BUILD_LIBRARY_AS_SUBPROJECT "[EXPERT] Build generated
 option_with_default(REQUIRE_CXX_API "C++11 Libint API: define library targets + test (requires Eigen3; Boost is optional but strongly recommended)" ON)
 option_with_default(ENABLE_FORTRAN "Build Fortran03+ Libint interface (requires Fortran)" OFF)
 
+option_with_print(BUILD_SHARED_LIBS "Build Libint library as shared, not static" OFF)
+option_with_print(LIBINT2_BUILD_SHARED_AND_STATIC_LIBS "Build both shared and static Libint libraries in one shot. Uses -fPIC." OFF)
+
 #  <<<  Which Integrals Classes, Which Derivative Levels  >>>
 
 option_with_default(ENABLE_ONEBODY

INSTALL.md

@@ -43,15 +43,58 @@ These are the most useful configure options:
 * `WITH_MAX_AM` -- Support Gaussians of angular momentum up to N. Can specify values for each derivative level as a semicolon-separated string. [Default=4]
 * `WITH_OPT_AM` -- Optimize maximally for up to angular momentum N (N <= WITH_MAX_AM). Can specify values for each derivative level as a semicolon-separated string. [Default=-1 -> `(WITH_MAX_AM/2)+1`]
 
+* `WITH_ONEBODY_MAX_AM` -- Support 1-body ints for Gaussians of angular momentum up to N. Can specify values for each derivative level as a semicolon-separated string. [Default=-1 -> `WITH_MAX_AM`]
+* `WITH_ONEBODY_OPT_AM` -- Optimize 1-body ints maximally for up to angular momentum N (N <= max-am). Can specify values for each derivative level as a semicolon-separated string. [Default=-1 -> `WITH_OPT_AM`]
+
+* `WITH_TWOBODY4_MAX_AM` -- Support 4-center ERIs for Gaussians of angular momentum up to N. Can specify values for each derivative level as a semicolon-separated string. [Default=-1 -> `WITH_MAX_AM`]
+* `WITH_TWOBODY4_OPT_AM` -- Optimize 4-center ERIs maximally for up to angular momentum N (N <= max-am). Can specify values for each derivative level as a semicolon-separated string. [Default=-1 -> `WITH_OPT_AM`]
+
+* `WITH_TWOBODY3_MAX_AM` -- Support 3-center ERIs for Gaussians of angular momentum up to N. Can specify values for each derivative level as a semicolon-separated string. [Default=-1 -> `WITH_MAX_AM`]
+* `WITH_TWOBODY3_OPT_AM` -- Optimize 3-center ERIs maximally for up to angular momentum N (N <= max-am). Can specify values for each derivative level as a semicolon-separated string. [Default=-1 -> `WITH_OPT_AM`]
+
+* `WITH_TWOBODY2_MAX_AM` -- Support 2-center ERIs for Gaussians of angular momentum up to N. Can specify values for each derivative level as a semicolon-separated string. [Default=-1 -> `WITH_MAX_AM`]
+* `WITH_TWOBODY2_OPT_AM` -- Optimize 2-center ERIs maximally for up to angular momentum N (N <= max-am). Can specify values for each derivative level as a semicolon-separated string. [Default=-1 -> `WITH_OPT_AM`]
+
+
+
 ### Autotools Update Guide
 
-* `--enable-eri=N` --> `-D ENABLE_ERI=N` --> `ENABLE_TWOBODY4=N`
-* `--disable-eri` --> `-D ENABLE_TWOBODY4=-1`
-* `--enable-eri3=N` --> `-D ENABLE_ERI3=N` --> `ENABLE_TWOBODY3=N`
-* `--enable-eri2=N` --> `-D ENABLE_ERI2=N` --> `ENABLE_TWOBODY2=N`
+* `--enable-1body=N` --> `-D ENABLE_ONEBODY`
+* `--enable-eri=N` --> `-D ENABLE_ERI=N` --> `-D ENABLE_TWOBODY4=N`
+* `--disable-eri` --> `-D ENABLE_ERI=-1` --> `-D ENABLE_TWOBODY4=-1`
+* `--enable-eri3=N` --> `-D ENABLE_ERI3=N` --> `-D ENABLE_TWOBODY3=N`
+* `--enable-eri2=N` --> `-D ENABLE_ERI2=N` --> `-D ENABLE_TWOBODY2=N`
 
 * `--with-max-am=N` --> `-D WITH_MAX_AM=N`
-* `--with-max-am=N0,N1,N2` --> `-D WITH_MAX_AM="N0;N1;N2"` (notice commas becoming semicolons and quotes; this is normal CMake list syntax)
+* `--with-max-am=N0,N1,N2` --> `-D WITH_MAX_AM="N0;N1;N2"` (notice semicolons and quotes. This is standard CMake list syntax)
 * `--with-opt-am=N` --> `-D WITH_OPT_AM=N`
 * `--with-opt-am=N0,N1,N2` --> `-D WITH_OPT_AM="N0;N1;N2"`
 
+* `--with-1body-max-am=N` --> `-D WITH_ONEBODY_MAX_AM=N`
+* `--with-1body-max-am=N0,N1,N2` --> `-D WITH_ONEBODY_MAX_AM="N0;N1;N2"`
+* `--with-1body-opt-am=N` --> `-D WITH_ONEBODY_OPT_AM=N`
+* `--with-1body-opt-am=N0,N1,N2` --> `-D WITH_ONEBODY_OPT_AM="N0;N1;N2"`
+
+* `--with-eri-max-am=N` --> `-D WITH_ERI_MAX_AM=N` --> `-D WITH_TWOBODY4_MAX_AM=N`
+* `--with-eri-max-am=N0,N1,N2` --> `-D WITH_ERI_MAX_AM="N0;N1;N2"` --> `-D WITH_TWOBODY4_MAX_AM="N0;N1;N2"`
+* `--with-eri-opt-am=N` --> `-D WITH_ERI_OPT_AM=N` --> `-D WITH_TWOBODY4_OPT_AM=N`
+* `--with-eri-opt-am=N0,N1,N2` --> `-D WITH_ERI_OPT_AM="N0;N1;N2"` --> `-D WITH_TWOBODY4_OPT_AM="N0;N1;N2"`
+
+* `--with-eri3-max-am=N` --> `-D WITH_ERI3_MAX_AM=N` --> `-D WITH_TWOBODY3_MAX_AM=N`
+* `--with-eri3-max-am=N0,N1,N2` --> `-D WITH_ERI3_MAX_AM="N0;N1;N2"` --> `-D WITH_TWOBODY3_MAX_AM="N0;N1;N2"`
+* `--with-eri3-opt-am=N` --> `-D WITH_ERI3_OPT_AM=N` --> `-D WITH_TWOBODY3_OPT_AM=N`
+* `--with-eri3-opt-am=N0,N1,N2` --> `-D WITH_ERI3_OPT_AM="N0;N1;N2"` --> `-D WITH_TWOBODY3_OPT_AM="N0;N1;N2"`
+
+* `--with-eri2-max-am=N` --> `-D WITH_ERI2_MAX_AM=N` --> `-D WITH_TWOBODY2_MAX_AM=N`
+* `--with-eri2-max-am=N0,N1,N2` --> `-D WITH_ERI2_MAX_AM="N0;N1;N2"` --> `-D WITH_TWOBODY2_MAX_AM="N0;N1;N2"`
+* `--with-eri2-opt-am=N` --> `-D WITH_ERI2_OPT_AM=N` --> `-D WITH_TWOBODY2_OPT_AM=N`
+* `--with-eri2-opt-am=N0,N1,N2` --> `-D WITH_ERI2_OPT_AM="N0;N1;N2"` --> `-D WITH_TWOBODY2_OPT_AM="N0;N1;N2"`
+
+* `--enable-shared` --> `-D BUILD_SHARED_LIBS=ON` (standard CMake variable)
+* `--enable-static` --> `-D BUILD_SHARED_LIBS=OFF` (standard CMake variable)
+
+* Targets
+  * `libint2` --> `Libint2::int2` (internal target name `int-shared`)
+  * `libint2_cxx` --> `Libint2::cxx` (internal target name `int-cxx-shared`)
+
+

src/bin/libint/CMakeLists.txt

@@ -13,7 +13,7 @@ endif()
 
 ### compiler library
 
-add_library(libint-libcompiler
+add_library(libint-libcompiler STATIC
     algebra.cc
     buildtest.cc
     class_registry.cc

src/lib/libint/CMakeLists.txt.export

@@ -30,10 +30,12 @@ include(int_computed)
 
 option_with_default(CMAKE_BUILD_TYPE "Build type" Release)
 option_with_print(REQUIRE_CXX_API "C++11 Libint API: define library targets + test (requires Eigen3)" ON)
-option_with_print(ENABLE_FORTRAN "Build Fortran03+ Libint interface (requires C and Fortran)" OFF)
+option_with_print(ENABLE_FORTRAN "Build Fortran03+ Libint interface (requires C and Fortran and Python)" OFF)
 option_with_print(BUILD_TESTING "Compile the testing infrastructure" ON)
 option_with_print(ENABLE_MPFR "Use GNU MPFR library for high-precision testing (EXPERTS ONLY)" OFF)
-option_with_print(LIBINT2_BUILD_SHARED_AND_STATIC_LIBS "Build in one shot static and shared library variants. Uses -fPIC." OFF)
+option_with_print(BUILD_SHARED_LIBS "Build Libint library as shared, not static" OFF)
+option_with_print(LIBINT2_BUILD_SHARED_AND_STATIC_LIBS "Build both shared and static Libint libraries in one shot. Uses -fPIC." OFF)
+
 if (NOT LIBINT2_REALTYPE)
     set(LIBINT2_REALTYPE double)
 endif()
@@ -128,8 +130,8 @@ else (TARGET Eigen3::Eigen)
   find_package(Eigen3)
   if (EIGEN3_FOUND)
     if (NOT EXISTS "${EIGEN3_INCLUDE_DIR}")
-      message(WARNING "Eigen3 is \"found\", but the reported EIGEN3_INCLUDE_DIR=${EIGEN3_INCLUDE_DIR} does not exist; likely corrupt Eigen3 build registered in user or system package registry; specify EIGEN3_INCLUDE_DIR manually or (better) configure (with CMake) and install Eigen3 package")
-    else(NOT EXISTS "${EIGEN3_INCLUDE_DIR}")
+      message(FATAL_ERROR "Eigen3 is \"found\", but the reported EIGEN3_INCLUDE_DIR=${EIGEN3_INCLUDE_DIR} does not exist; likely corrupt Eigen3 build registered in user or system package registry; specify EIGEN3_INCLUDE_DIR manually or (better) configure (with CMake) and install Eigen3 package")
+    else()
       add_library(libint-Eigen3 INTERFACE)
       set_property(TARGET libint-Eigen3 PROPERTY
           INTERFACE_INCLUDE_DIRECTORIES ${EIGEN3_INCLUDE_DIR})

src/lib/libint/tests/CMakeLists.txt

@@ -83,7 +83,7 @@ if (LIBINT_HAS_CXX_API)
                  -P ${PROJECT_SOURCE_DIR}/tests/hartree-fock/hftest.cmake)
     else()
         add_test(NAME libint2/hf/run
-                COMMAND $<TARGET_FILE:hartree-fock> hartree-fock/h2o.xyz)
+                COMMAND $<TARGET_FILE:hf-libint2> hartree-fock/h2o.xyz)
     endif()
     set_tests_properties(libint2/hf/run
             PROPERTIES FIXTURES_REQUIRED LIBINT2_HFTEST_EXEC)