revised component names

evaleev · Oct 29, 2023 · fbd1d97 · fbd1d97
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diff --git a/.github/workflows/cmake.yml b/.github/workflows/cmake.yml
@@ -55,7 +55,7 @@ jobs:
     - name: Install prerequisite MacOS packages
       if: ${{ steps.skip_check.outputs.should_skip != 'true' && matrix.os == 'macos-latest' }}
       run: |
-        brew install ninja gcc@10 boost eigen bison ccache automake python3 numpy scipy
+        brew install ninja gcc@10 boost eigen bison ccache automake [email protected] numpy scipy
         echo "FC=/usr/local/bin/gfortran-10" >> $GITHUB_ENV
         echo "EIGEN3_INCLUDE_DIR=/usr/local/include/eigen3" >> $GITHUB_ENV
 

diff --git a/CHANGES b/CHANGES
@@ -4,6 +4,8 @@
 Following is a brief summary of changes made in each release of Libint.
 
 - 2022-xx-yy: 2.8.0-beta.1
+  - UNMERGED PR #271: Add `libint2::configuration_accessor` and `libint2::supports` functions. If
+    library source is patched, these provides codes for what integrals a library instance can supply.
   - UNMERGED PR #271: Small pkgconfig and cmake detection improvements. Enable unity build.
     Testing of solid harmonics runtime switchable from #269.
   - PR #270: For Windows, basis sets with a star have been renamed to "s" on the filesystem,
@@ -17,6 +19,9 @@ Following is a brief summary of changes made in each release of Libint.
   - PR #269: Solid harmonics ordering is runtime switchable in the library. Issue
     `libint2::set_solid_harmonics_ordering(libint2::SHGShellOrdering_Gaussian)` or `_Standard` after
     initialization. Similarly, prefer new `INT_SOLIDHARMINDEX(sho, l, m)` to usual `(l, m)` version.
+  - PR #269: The ordering for spherical multipole integrals has been fixed at Standard, rather than
+    Gaussian or Standard as previously. Note that between this and the next item above, the
+    `--with-shgauss-ordering=standard|gaussian` has been rendered pointless for the C++ interface.
   - PR #268: Python detection (relevant to Python bindings, Fortran, and some tests) now uses modern
     `find_package(Python)`. Specify with `Python_EXECUTABLE` (note change in case) or
     https://cmake.org/cmake/help/latest/module/FindPython.html for details .

diff --git a/INSTALL.md b/INSTALL.md
@@ -3,21 +3,24 @@
 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` to
+  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.
 
 ```
 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_c4_d0_l2;eri_c4_d0_l3;ss;...
+Configuration: eri_dddd_d0_l2;eri_ffff_d0;ss;...
+Supports: dddd=1 mmmm=0
 ```
 
 For the C library, a similar function is available:
@@ -26,7 +29,7 @@ For the C library, a similar function is available:
 printf("CMake Configuration (C)  : %s\n", configuration_accessor());
 ```
 ```
-CMake Configuration (C)  : eri_c4_d0_l2;eri_c4_d0_l3;ss;...
+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:
@@ -35,7 +38,7 @@ If you have a built libint2 library whose history you don't know, a command like
 strings -n80 /a/random/L2/lying/around/libint2.so
 ```
 ```
-eri_c2_d0_l2;eri_c2_d0_l3;eri_c2_d1_l2;eri_c3_d0_l2;eri_c3_d0_l3;eri_c3_d1_l2;eri_c4_d0_l2;eri_c4_d1_l2;impure_sh;onebody_d0_l2;onebody_d0_l3;onebody_d1_l2;ss
+ss;onebody_i_d0;onebody_h_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.
@@ -49,8 +52,8 @@ A patch like the following is suitable for an export tarball generated from the
  const char * configuration_accessor() {
      //return "@Libint2_CONFIG_COMPONENTS@";
 -    return "(nyi)";
-+    return "eri_c2_d0_l2;eri_c2_d0_l3;eri_c2_d0_l4;eri_c2_d0_l5;eri_c2_d0_l6;eri_c2_d1_l2;eri_c2_d1_l3;eri_c2_d1_l4;eri_c2_d1_l5;eri_c3_d0_l2;eri_c3_d0_l3;eri_c3_d0_l4;eri_c3_d0_l5;eri_c3_d0_l6;eri_c3_d1_l2;eri_c3_d1_l3;eri_c3_d1_l4;eri_c3_d1_l5;eri_c4_d0_l2;eri_c4_d0_l3;eri_c4_d0_l4;eri_c4_d0_l5;eri_c4_d1_l2;eri_c4_d1_l3;eri_c4_d1_l4;g12_d0_l2;g12_d0_l3;g12_d0_l4;g12_d1_l2;g12_d1_l3;g12_d1_l4;impure_sh;onebody_d0_l2;onebody_d0_l3;onebody_d0_l4;onebody_d0_l5;onebody_d0_l6;onebody_d1_l2;onebody_d1_l3;onebody_d1_l4;onebody_d1_l5;onebody_d2_l2;onebody_d2_l3;onebody_d2_l4;ss";
- }
++    return "ss;multipole_n;multipole_m;multipole_l;multipole_k;multipole_i;multipole_h;multipole_g;multipole_f;multipole_d;onebody_i_d0;onebody_h_d0;onebody_g_d0;onebody_f_d0;onebody_d_d0;onebody_h_d1;onebody_g_d1;onebody_f_d1;onebody_d_d1;onebody_g_d2;onebody_f_d2;onebody_d_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_g_d0;g12_f_d0;g12_d_d0;g12_g_d1;g12_f_d1;g12_d_d1";
+}
 ```
 ```
 ./configure \
@@ -60,24 +63,55 @@ A patch like the following is suitable for an export tarball generated from the
     --enable-1body=2 \
     --enable-g12=1 \
     --disable-1body-property-derivs \
-    --with-multipole-max-order=4 \
+    --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.
 
 ```
-   onebody_dD_lL - library includes 1-body integrals with derivative order D (D=0,1,2,...) and max angular momentum up to L (L=2,3,4,...)
-   eri_cC_dD_lL  - library includes 2-body integrals with C (C=2,3,4) centers, derivative order D (D=0,1,2,...), and max angular momentum up to L (L=2,3,4,...)
-   g12_dD-lL - library includes F12 integrals with Gaussian factors with derivative order D and max angular momentum up to L
-
-   impure_sh - library doesn't assume that 2- and 3-center integrals involve pure solid harmonics
+   multipole_h  - library includes spherical multipole integrals with max angular momentum up to
+                  "h" (h=(sp)dfghikl...; s,p not enumerated).
+                  For example, the presence of "multipole_i" means mpole ints are available for L=6.
+   onebody_h_dD - library includes 1-body integrals with max angular momentum up to "h"
+                  (h=(sp)dfghikl...; s,p not enumerated) and derivative order "D" (D=0,1,2,...).
+                  For example, the presence of "onebody_i_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=(sp)dfghikl...; 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=(sp)dfghikl..., L=(SP)DFGHIKL...; l>=h
+                  enumerated; 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=(sp)dfghikl..., H=(SP)DFGHIKL...; 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_h_dD     - library includes F12 integrals with Gaussian factors max angular momentum up to
+                  "h" (h=(sp)dfghikl...; s,p not enumerated) and derivative order "D" (D=0,1,2,...).
+                  For example, the presence of "g12_i_d2" means g12 Hessian ints are available for L=6.
 
                                         cart       shell_set   used_by
                                         --------   ---------   -------

diff --git a/include/libint2/util/configuration.h b/include/libint2/util/configuration.h
@@ -28,6 +28,8 @@ const char * configuration_accessor();
 
 #ifdef _libint2_src_lib_libint_cxxapi_h_
 #include <string>
+#include <sstream>
+#include <vector>
 
 namespace libint2 {
 
@@ -38,6 +40,19 @@ namespace libint2 {
     std::string components = ::configuration_accessor();
     return components;
   }
+
+  /// Runtime accessor for individual library configuration components:
+  /// integral derivatives, AM, orderings, etc.
+  /// @param[in] target CMake component with maximally uniform AM
+  /// @return whether target component available
+  inline bool supports(std::string component) {
+    std::string segment;
+    std::vector<std::string> seglist;
+    std::stringstream ca(configuration_accessor());
+    while(std::getline(ca, segment, ';')) { seglist.push_back(segment); }
+    bool tf = (std::find(seglist.begin(), seglist.end(), component) != seglist.end());
+    return tf;
+  }
 }
 #endif /* cxxapi guard */
 

diff --git a/tests/unit/test.cc b/tests/unit/test.cc
@@ -34,6 +34,7 @@ int main( int argc, char* argv[] )
   libint2::initialize();
   libint2::set_solid_harmonics_ordering(libint2::SHGShellOrdering_Standard);  // redundant
   printf("Configuration S: sho=%d components=%s\n", libint2::solid_harmonics_ordering(), libint2::configuration_accessor().c_str());
+  printf("Supports: dddd=%d mmmm=%d FF=%d\n", libint2::supports("eri_dddd_d0"), libint2::supports("eri_mmmm_d0"), libint2::supports("eri_FF_d0"));
 
 #ifdef LIBINT_HAS_MPFR
   // default to 256 bits of precision for mpf_class