Merge pull request #340 from EricaCMitchell/emultipole_derivs

Allow access to Cartesian multipole derivatives
evaleev · Oct 23, 2024 · 7a1a9d8 · 7a1a9d8
2 parents 2ca7583 + 2a355c7
commit 7a1a9d8
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Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/configure.ac b/configure.ac
@@ -226,7 +226,7 @@ case $enableval in
   ;;
 esac
 ])
-if test X$DISABLE_ONEBODY_PROPERTY_DERIVS != 0; then
+if test $DISABLE_ONEBODY_PROPERTY_DERIVS != 0; then
   AC_DEFINE(DISABLE_ONEBODY_PROPERTY_DERIVS)
 fi
 

diff --git a/src/bin/libint/build_libint.cc b/src/bin/libint/build_libint.cc
@@ -316,9 +316,9 @@ void build_onebody_1b_1k(std::ostream& os, std::string label,
   // derivatives of spherical multipole integrals are not implemented
   {
     if (std::is_same<_OperType, SphericalMultipoleOper>::value &&
-        deriv_level > 0)
-      throw std::invalid_argument(
-          "derivatives of spherical multipole ints are not yet implemented");
+        deriv_level > 0) return;
+      // throw std::invalid_argument(
+      //     "derivatives of spherical multipole ints are not yet implemented");
   }
 
   //