fixed eri test to work properly if Ahlrichs OSRR is used

evaleev · Nov 6, 2017 · 1ef32a0 · 1ef32a0
1 parent c7ff899
commit 1ef32a0
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Showing 2 changed files with 11 additions and 0 deletions.
diff --git a/CHANGES b/CHANGES
@@ -6,6 +6,7 @@ Following is a brief summary of changes made in each release of Libint.
 - 2017-11-06: 2.4.1
   - plugged leaky Engine::set_{param,oper,braket}
   - fixed uninitialized value use by libint2::molden::Export
+  - eri test will only validate integrals over Cartesian Gaussians if Obara-Saika-Ahlrichs are used
 
 - 2017-10-25: 2.4.0
   - changed default to use user-provided boost over bundled boost + minor fixes

diff --git a/tests/eri/test.cc b/tests/eri/test.cc
@@ -426,6 +426,11 @@ void test_3eri(unsigned int deriv_order,
   auto lmax1 = std::min(lmax_max, lmax_default);
   auto lmax2 = std::min(lmax_max, lmax_default);
 
+  // reference code only supports Cartesian gaussians
+#if ERI3_PURE_SH
+  lmax0 = 1;
+#endif
+
   for (unsigned int l0 = 0; l0 <= lmax0; ++l0) {
     for (unsigned int l1 = 0; l1 <= lmax1; ++l1) {
       for (unsigned int l2 = 0; l2 <= lmax2; ++l2) {
@@ -676,6 +681,11 @@ void test_2eri(unsigned int deriv_order,
 
   lmax = std::min(lmax_max, lmax);
 
+  // reference code only supports Cartesian gaussians
+#if ERI2_PURE_SH
+  lmax = 1;
+#endif
+
   for (unsigned int l0 = 0; l0 <= lmax; ++l0) {
     for (unsigned int l1 = 0; l1 <= lmax; ++l1) {