Merge pull request #300 from evaleev/release-281

release 2.8.1

.github/workflows/cmake.yml

@@ -141,7 +141,7 @@ jobs:
         cat > CMakeLists.txt <<EOF
         cmake_minimum_required(VERSION 3.8)
         project(hf++)
-        find_package(Libint2 2.8.0 REQUIRED)
+        find_package(Libint2 2.8.1 REQUIRED)
         find_package(Threads)  # clang does not autolink threads even though we are using std::thread
         add_executable(hf++ EXCLUDE_FROM_ALL $LIBINT_EXPORTED_DIR/tests/hartree-fock/hartree-fock++.cc)
         target_link_libraries(hf++ Libint2::cxx Threads::Threads)
@@ -300,7 +300,7 @@ jobs:
         cat > CMakeLists.txt <<EOF
         cmake_minimum_required(VERSION 3.8)
         project(hf++)
-        find_package(Libint2 2.8.0 REQUIRED)
+        find_package(Libint2 2.8.1 REQUIRED)
         get_target_property(_l2_maxam Libint2::int2 Libint2_MAX_AM_ERI)
         message("Libint2_MAX_AM_ERI \${_l2_maxam}")
         find_package(Threads)  # clang does not autolink threads even though we are using std::thread

CHANGES

@@ -3,6 +3,11 @@
 
 Following is a brief summary of changes made in each release of Libint.
 
+- 2023-12-19: 2.8.1
+  - PR #307: fixup progman dvi and html building
+  - PR #305: disable latex2html detection/use by default
+  - PR #304: natural order for (σ·p)V(σ·p) integrals (HT @JonathonMisiewicz)
+  - PR #302: build fix (HT @JonathonMisiewicz)
 - 2023-12-12: 2.8.0
   - PR #297: clang-format
   - PR #293: read Gaussian basis set files with L>=7 AOs correctly

configure.ac

@@ -1,4 +1,4 @@
-define([libint_mmm_version],[2.8.0])
+define([libint_mmm_version],[2.8.1])
 define([libint_buildid],[])
 define([libint_so_version],[2:3:0])
 
@@ -1117,9 +1117,31 @@ AC_PATH_PROG(PDFLATEX,pdflatex,,$PATH:/usr/local/bin:/opt/local/bin)
 AC_PATH_PROG(PSLATEX,pslatex,,$PATH:/usr/local/bin:/opt/local/bin)
 AC_PATH_PROG(DVIPS,dvips,,$PATH:/usr/local/bin:/opt/local/bin)
 AC_PATH_PROG(LATEX,latex,,$PATH:/usr/local/bin:/opt/local/bin)
-AC_PATH_PROG(LATEX2HTML,latex2html,,$PATH:/usr/local/bin:/opt/local/bin)
 AC_PATH_PROG(BIBTEX,bibtex,,$PATH:/usr/local/bin:/opt/local/bin)
 
+CHECK_FOR_LATEX2HTML=no
+AC_ARG_ENABLE(latex2html,
+AS_HELP_STRING([--enable-latex2html],[Enable detection of latex2html (broken on many platforms, hence disabled by default)]),
+[
+case $enableval in
+  yes)
+    CHECK_FOR_LATEX2HTML=yes
+  ;;
+  no)
+    CHECK_FOR_LATEX2HTML=no
+  ;;
+  *)
+    AC_MSG_ERROR([Invalid value for --enable-latex2html ($enableval)])
+  ;;
+esac
+],[
+    CHECK_FOR_LATEX2HTML=no
+]
+)
+if test "X$CHECK_FOR_LATEX2HTML" = "Xyes" ; then
+  AC_PATH_PROG(LATEX2HTML,latex2html,,$PATH:/usr/local/bin:/opt/local/bin)
+fi
+
 dnl The lack of certain tools is a show stopper
 
 changequote(<<, >>)dnl

doc/MakeRules.in

@@ -5,7 +5,7 @@ default:: $(TARGET)
 
 install:: install_target
 
-install_target:: default
+install_target:: $(TARGET)
 	$(INSTALL) $(INSTALLDIROPT) $(DESTDIR)$(docdir)
 	$(LTINST) $(INSTALL) $(INSTALLDOCOPT) $(TARGET) $(DESTDIR)$(docdir)
 
@@ -18,3 +18,5 @@ targetclean:: clean
 
 realclean:: clean
 	-rm -f $(TEXGARBAGE)
+
+.PHONY: dvi html pdf ps install_target default install clean distclean targetclean realclean

doc/MakeVars.in

@@ -33,13 +33,12 @@ BIBTEX = @BIBTEX@
 # The document suffix (pdf or ps)
 # Preferentially make pdf manuals, only revert to ps if necessary
 ifdef BIBTEX
+ DOCSUF = dvi
  ifdef PSLATEX
   DOCSUF = ps
-  LATEX = $(PSLATEX)
  endif
  ifdef PDFLATEX
   DOCSUF = pdf
-  LATEX = $(PDFLATEX)
  endif
 endif
 TEXINPUTS = :$(SRCDIR):$(SRCDIR)/..:
@@ -54,4 +53,3 @@ prefix=@prefix@
 exec_prefix=@exec_prefix@
 docdir=$(prefix)/doc
 includedir=@libintincludedir@
-

doc/progman/Makefile

@@ -77,8 +77,8 @@ install-dvi:: dvi
 	TEXINPUTS=$(TEXINPUTS) $(LATEX) $<
 
 ifdef LATEX2HTML
-html:: dvi
-	$(LATEX2HTML) $(TARGETNAME)
+html:: $(SRCDIR)/$(TARGETNAME).tex
+	$(LATEX2HTML) $<
 endif
 
 endif

export/cmake/CMakeLists.txt.export

@@ -8,7 +8,7 @@ project(Libint LANGUAGES CXX C)
 # Set Libint version ===================================================================================================
 set(LIBINT_MAJOR_VERSION 2)
 set(LIBINT_MINOR_VERSION 8)
-set(LIBINT_MICRO_VERSION 0)
+set(LIBINT_MICRO_VERSION 1)
 set(LIBINT_BUILDID )
 set(LIBINT_VERSION "${LIBINT_MAJOR_VERSION}.${LIBINT_MINOR_VERSION}.${LIBINT_MICRO_VERSION}")
 if (LIBINT_BUILDID)
@@ -217,7 +217,7 @@ target_compile_features(libint2_obj PUBLIC "cxx_std_11")
 set_target_properties(
   libint2_obj
   PROPERTIES
-    UNITY_BUILD FALSE
+    UNITY_BUILD TRUE
   )
 if (TARGET MPFR::GMPXX)
   target_link_libraries(libint2_obj PUBLIC MPFR::GMPXX)

include/libint2/config.h.in

@@ -302,4 +302,20 @@
 #define LIBINT_DEPRECATED(msg) LIBINT_XPRAGMA( LIBINT_CONCAT(message, msg) )
 #endif
 
+#ifdef __has_cpp_attribute
+#if __has_cpp_attribute(maybe_unused)
+#define LIBINT_MAYBE_UNUSED [[maybe_unused]]
+#endif
+#endif  // __has_cpp_attribute
+#ifndef LIBINT_MAYBE_UNUSED
+#if defined __has_attribute
+#  if __has_attribute (unused)
+#    define LIBINT_MAYBE_UNUSED __attribute__ ((unused))
+#  endif
+#endif  // __has_attribute
+#endif  // LIBINT_MAYBE_UNUSED
+#ifndef LIBINT_MAYBE_UNUSED  // fallback
+#define LIBINT_MAYBE_UNUSED
+#endif
+
 #endif /* header guard */

include/libint2/initialize.h

@@ -76,9 +76,8 @@ inline bool initialized() {
 inline void initialize(bool verbose = false) {
   if (!initialized()) {
     using namespace detail;
-    __initializer* x = managed_singleton<__initializer>::instance();
-    (void)x;  // to suppress unused variable warning (not guaranteed to work)
-              // TODO revise when upgrade to C++17
+    LIBINT_MAYBE_UNUSED __initializer* x =
+        managed_singleton<__initializer>::instance();
     assert(x != nullptr);
     verbose_accessor() = verbose;
 

src/bin/libint/tactic.cc

@@ -182,8 +182,7 @@ TwoCenter_OS_Tactic::RR TwoCenter_OS_Tactic::optimal_rr(
                     // children
                     // (to reduce the memory bandwidth demand)
       size_t max_result_size = std::numeric_limits<size_t>::max();
-      size_t nties = 0;
-      (void)nties;
+      LIBINT_MAYBE_UNUSED size_t nties = 0;
       for (auto& t : stack) {
         if (t->braket_direction() ==
             BraketDirection::None) {  // skip all HRR RRs
@@ -263,8 +262,7 @@ FourCenter_OS_Tactic::RR FourCenter_OS_Tactic::optimal_rr(
       // transfer direction matches the strategic direction since only non-ITR
       // 2-body OS strategies will include transfers in single direction
       size_t max_result_size = std::numeric_limits<size_t>::max();
-      size_t nties = 0;
-      (void)nties;
+      LIBINT_MAYBE_UNUSED size_t nties = 0;
       for (auto& t : stack) {
         if (t->partindex_direction() == 0) {  // skip all ITR RRs
 

tests/hartree-fock/hartree-fock++.cc

@@ -689,8 +689,9 @@ int main(int argc, char* argv[]) {
     }
 
     {  // compute hessian
+      LIBINT_MAYBE_UNUSED const auto ncoords = 3 * atoms.size();
 #if LIBINT2_DERIV_ONEBODY_ORDER > 1
-       // compute 1-e hessian
+      // compute 1-e hessian
       Matrix H1 = Matrix::Zero(ncoords, ncoords);
       Matrix H_Pulay = Matrix::Zero(ncoords, ncoords);
       //////////
@@ -720,15 +721,15 @@ int main(int argc, char* argv[]) {
       }
 
       std::cout << "** 1-body hessian = ";
-      for (auto row = 0, i = 0; row != ncoords; ++row) {
+      for (auto row = 0; row != ncoords; ++row) {
         for (auto col = row; col != ncoords; ++col) {
           std::cout << H1(row, col) << " ";
         }
       }
       std::cout << std::endl;
 
       std::cout << "** Pulay hessian = ";
-      for (auto row = 0, i = 0; row != ncoords; ++row) {
+      for (auto row = 0; row != ncoords; ++row) {
         for (auto col = row; col != ncoords; ++col) {
           std::cout << H_Pulay(row, col) << " ";
         }
@@ -753,7 +754,7 @@ int main(int argc, char* argv[]) {
       }
 
       std::cout << "** 2-body hessian = ";
-      for (auto row = 0, i = 0; row != ncoords; ++row) {
+      for (auto row = 0; row != ncoords; ++row) {
         for (auto col = row; col != ncoords; ++col) {
           std::cout << H2(row, col) << " ";
         }
@@ -816,7 +817,7 @@ int main(int argc, char* argv[]) {
       }
 
       std::cout << "** nuclear repulsion hessian = ";
-      for (auto row = 0, i = 0; row != ncoords; ++row) {
+      for (auto row = 0; row != ncoords; ++row) {
         for (auto col = row; col != ncoords; ++col) {
           std::cout << HN(row, col) << " ";
         }
@@ -825,7 +826,7 @@ int main(int argc, char* argv[]) {
 
       auto H = H1 + H_Pulay + H2 + HN;
       std::cout << "** Hartree-Fock hessian = ";
-      for (auto row = 0, i = 0; row != ncoords; ++row) {
+      for (auto row = 0; row != ncoords; ++row) {
         for (auto col = row; col != ncoords; ++col) {
           std::cout << H(row, col) << " ";
         }
@@ -1184,8 +1185,7 @@ std::vector<Matrix> compute_1body_ints_deriv(unsigned deriv_order,
             ShellSetDerivIterator shellset_diter(deriv_order,
                                                  nderivcenters_shset);
             while (shellset_diter) {
-              const auto& deriv = *shellset_diter;
-              (void)deriv;
+              LIBINT_MAYBE_UNUSED const auto& deriv = *shellset_diter;
             }
           }
         }  // copy shell block switch
@@ -2029,8 +2029,7 @@ Matrix compute_2body_fock_general(const BasisSet& obs, const Matrix& D,
                                   double precision) {
   const auto n = obs.nbf();
   const auto nshells = obs.size();
-  const auto n_D = D_bs.nbf();
-  (void)n_D;
+  LIBINT_MAYBE_UNUSED const auto n_D = D_bs.nbf();
   assert(D.cols() == D.rows() && D.cols() == n_D);
 
   using libint2::nthreads;
@@ -2403,10 +2402,8 @@ void api_basic_compile_test(const BasisSet& obs,
         auto n1 = obs[s1].size();  // number of basis functions in first shell
         auto n2 = obs[s2].size();  // number of basis functions in second shell
 
-        const auto* buf4 = results4[0];
-        (void)buf4;
-        const auto* buf2 = results2[0];
-        (void)buf2;
+        LIBINT_MAYBE_UNUSED const auto* buf4 = results4[0];
+        LIBINT_MAYBE_UNUSED const auto* buf2 = results2[0];
 
         // this iterates over integrals in the order they are packed in array
         // ints_shellset
@@ -2435,10 +2432,8 @@ void api_basic_compile_test(const BasisSet& obs,
               obs[s2].size();  // number of basis functions in second shell
           auto n3 = obs[s3].size();  // number of basis functions in third shell
 
-          const auto* buf4 = results4[0];
-          (void)buf4;
-          const auto* buf3 = results3[0];
-          (void)buf3;
+          LIBINT_MAYBE_UNUSED const auto* buf4 = results4[0];
+          LIBINT_MAYBE_UNUSED const auto* buf3 = results3[0];
 
           // this iterates over integrals in the order they are packed in array
           // ints_shellset
@@ -2470,10 +2465,8 @@ void api_basic_compile_test(const BasisSet& obs,
 
         // loop over derivative shell sets
         for (auto d = 0; d != 6; ++d) {
-          const auto* buf4 = results4[d < 3 ? d : d + 3];
-          (void)buf4;
-          const auto* buf2 = results2[d];
-          (void)buf2;
+          LIBINT_MAYBE_UNUSED const auto* buf4 = results4[d < 3 ? d : d + 3];
+          LIBINT_MAYBE_UNUSED const auto* buf2 = results2[d];
 
           // this iterates over integrals in the order they are packed in array
           // ints_shellset
@@ -2500,9 +2493,7 @@ void api_basic_compile_test(const BasisSet& obs,
         eri4_engine.compute(obs[s1], Shell::unit(), obs[s2], Shell::unit());
         eri2_engine.compute(obs[s1], obs[s2]);
 
-        auto bf1 = shell2bf[s1];   // first basis function in first shell
         auto n1 = obs[s1].size();  // number of basis functions in first shell
-        auto bf2 = shell2bf[s2];   // first basis function in second shell
         auto n2 = obs[s2].size();  // number of basis functions in second shell
 
         // loop over derivative shell sets
@@ -2511,8 +2502,8 @@ void api_basic_compile_test(const BasisSet& obs,
           for (auto d2 = d1; d2 != 6; ++d2, ++d12) {
             const auto dd2 = d2 < 3 ? d2 : d2 + 3;
             const auto dd12 = dd1 * (24 - dd1 - 1) / 2 + dd2;
-            const auto* buf4 = results4[dd12];
-            const auto* buf2 = results2[d12];
+            LIBINT_MAYBE_UNUSED const auto* buf4 = results4[dd12];
+            LIBINT_MAYBE_UNUSED const auto* buf2 = results2[d12];
 
             // this iterates over integrals in the order they are packed in
             // array

tests/unit/test-precision.cc

@@ -149,8 +149,7 @@ TEST_CASE("2-body integrals precision", "[2-body][precision]") {
                                           });
 
           auto max_engine_screening_error = 0.;
-          bool engine_precision_too_low = false;
-          (void)engine_precision_too_low;
+          LIBINT_MAYBE_UNUSED bool engine_precision_too_low = false;
           const auto max_allowed_exceening_error_factor = 2;
           for (auto f = 0; f != nf; ++f) {
             auto& ref_v = ref_ints[0][f];