Merge pull request #2574 from ye-luo/fix-intel-sqrt-prec

Require high precision sqrt in mixed precision builds with Intel compiler
QMCPACK · Jul 6, 2020 · db91362 · db91362
2 parents 59676fa + 9a37d8c
commit db91362
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diff --git a/CMake/IntelCompilers.cmake b/CMake/IntelCompilers.cmake
@@ -34,6 +34,9 @@ SET( CMAKE_CXX_FLAGS_RELWITHDEBINFO "${CMAKE_CXX_FLAGS_RELWITHDEBINFO} -restrict
 # Set prefetch flag
 SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -qopt-prefetch" )
 
+IF(MIXED_PRECISION)
+  SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -prec-sqrt" )
+ENDIF()
 #check if -ftz is accepted
 CHECK_CXX_COMPILER_FLAG( "${CMAKE_CXX_FLAGS} -ftz" INTEL_FTZ )
 IF( INTEL_FTZ)

diff --git a/src/QMCWaveFunctions/tests/test_hybridrep.cpp b/src/QMCWaveFunctions/tests/test_hybridrep.cpp
@@ -238,6 +238,13 @@ TEST_CASE("Hybridrep SPO from HDF diamond_2x1x1", "[wavefunction]")
   ions_.update();
   elec_.update();
 
+  ParticleSet::RealType r;
+  ParticleSet::PosType dr;
+  elec_.getDistTable(0).get_first_neighbor(0, r, dr, false);
+  std::cout << std::setprecision(14) << "check r^2 against dr^2. "
+            << "r = " << r << " dr = " << dr << std::endl;
+  REQUIRE(std::abs(r * r - dot(dr, dr)) < std::numeric_limits<double>::epsilon());
+
   // for vgl
   SPOSet::ValueMatrix_t psiM(elec_.R.size(), spo->getOrbitalSetSize());
   SPOSet::GradMatrix_t dpsiM(elec_.R.size(), spo->getOrbitalSetSize());