Merge pull request #5382 from ye-luo/fix-sk

Fix LongRange unit test issue and adjust MPC reference value.

Author: prckent

src/Particle/LongRange/tests/test_StructFact.cpp

@@ -61,9 +61,9 @@ TEST_CASE("StructFact", "[lrhandler]")
 
   for (int i = 0; i < ref.groups(); i++)
   {
-    std::complex<QMCTraits::RealType> rhok_sum, rhok_even_sum;
+    std::complex<double> rhok_sum, rhok_even_sum;
     for (int ik = 0; ik < simulation_cell.getKLists().numk; ik++)
-      rhok_sum += std::complex<QMCTraits::RealType>(sk.rhok_r[i][ik], sk.rhok_i[i][ik]);
+      rhok_sum += std::complex<double>(sk.rhok_r[i][ik], sk.rhok_i[i][ik]);
 
     //std::cout << std::setprecision(14) << rhok_sum << std::endl;
     CHECK(ComplexApprox(rhok_sum).epsilon(5e-5) == rhok_sum_ref[i]);

tests/solids/diamondC_1x1x1_pp/CMakeLists.txt

@@ -1502,7 +1502,7 @@ if(QMC_MIXED_PRECISION)
   list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "ionion" "-12.77566507 0.000001")
   list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "localecp" "-15.41387689 0.00001471")
   list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "6.10588419 0.00001448")
-  list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "mpc" "-2.61905734 0.00000179")
+  list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "mpc" "-2.61905471 0.00000179")
   list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "samples" "9 0.0")
   # DMC cycle 3
   list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "totenergy" "-8.93222965 0.00001861")