diff --git a/CMake/macros.cmake b/CMake/macros.cmake index 3596e010c0..471d32039a 100644 --- a/CMake/macros.cmake +++ b/CMake/macros.cmake @@ -147,7 +147,7 @@ function( set_tests_properties( ${TESTNAME} PROPERTIES FAIL_REGULAR_EXPRESSION - "ERROR" + "QMCPACK ERROR" PASS_REGULAR_EXPRESSION "QMCPACK execution completed successfully" PROCESSORS @@ -166,7 +166,7 @@ function( set_tests_properties( ${TESTNAME} PROPERTIES FAIL_REGULAR_EXPRESSION - "ERROR" + "QMCPACK ERROR" PASS_REGULAR_EXPRESSION "QMCPACK execution completed successfully" PROCESSORS diff --git a/src/Platforms/Host/OutputManager.h b/src/Platforms/Host/OutputManager.h index 41256abf50..7572174148 100644 --- a/src/Platforms/Host/OutputManager.h +++ b/src/Platforms/Host/OutputManager.h @@ -64,9 +64,9 @@ inline std::ostream& app_summary() { return infoSummary.getStream(); } inline std::ostream& app_log() { return infoLog.getStream(); } -inline std::ostream& app_error() { return infoError.getStream() << "ERROR "; } +inline std::ostream& app_error() { return infoError.getStream() << "QMCPACK ERROR "; } -inline std::ostream& app_warning() { return infoLog.getStream() << "WARNING "; } +inline std::ostream& app_warning() { return infoLog.getStream() << "QMCPACK WARNING "; } inline std::ostream& app_debug_stream() { return infoDebug.getStream(); } diff --git a/src/Platforms/SYCL/SYCLallocator.hpp b/src/Platforms/SYCL/SYCLallocator.hpp index e76f182f2c..d1ea64d0ce 100644 --- a/src/Platforms/SYCL/SYCLallocator.hpp +++ b/src/Platforms/SYCL/SYCLallocator.hpp @@ -58,7 +58,7 @@ struct SYCLSharedAllocator template struct rebind { - typedef SYCLSharedAllocator other; + typedef SYCLSharedAllocator other; }; T* allocate(std::size_t n) @@ -112,7 +112,7 @@ class SYCLAllocator template struct rebind { - typedef SYCLAllocator other; + typedef SYCLAllocator other; }; T* allocate(std::size_t n) @@ -228,7 +228,7 @@ struct SYCLHostAllocator template struct rebind { - typedef SYCLHostAllocator other; + typedef SYCLHostAllocator other; }; T* allocate(std::size_t n) { return sycl::aligned_alloc_host(ALIGN, n, getSYCLDefaultDeviceDefaultQueue()); } diff --git a/src/QMCHamiltonians/SOECPotential.cpp b/src/QMCHamiltonians/SOECPotential.cpp index 2f33365249..baca06abd4 100644 --- a/src/QMCHamiltonians/SOECPotential.cpp +++ b/src/QMCHamiltonians/SOECPotential.cpp @@ -128,13 +128,15 @@ SOECPotential::Return_t SOECPotential::evaluateValueAndDerivatives(ParticleSet& const auto& displ = ble.getDisplRow(jel); for (int iat = 0; iat < num_ions_; iat++) if (pp_[iat] != nullptr && dist[iat] < pp_[iat]->getRmax()) + { if (use_exact_spin_) - value_ += pp_[iat]->evaluateValueAndDerivativesExactSpinIntegration(P, iat, psi_, jel, dist[iat], -displ[iat], optvars, dlogpsi, - dhpsioverpsi); + value_ += pp_[iat]->evaluateValueAndDerivativesExactSpinIntegration(P, iat, psi_, jel, dist[iat], -displ[iat], + optvars, dlogpsi, dhpsioverpsi); else value_ += pp_[iat]->evaluateValueAndDerivatives(P, iat, psi_, jel, dist[iat], -displ[iat], optvars, dlogpsi, - dhpsioverpsi); + dhpsioverpsi); + } } return value_; } diff --git a/src/Utilities/tests/test_output_manager.cpp b/src/Utilities/tests/test_output_manager.cpp index 871c9620a1..e6dcc95b68 100644 --- a/src/Utilities/tests/test_output_manager.cpp +++ b/src/Utilities/tests/test_output_manager.cpp @@ -74,7 +74,7 @@ TEST_CASE("OutputManager output", "[utilities]") REQUIRE(summary_out.str() == "test1"); REQUIRE(app_out.str() == ""); REQUIRE(debug_out.str() == ""); - REQUIRE(err_out.str() == "ERROR test4"); + REQUIRE(err_out.str() == "QMCPACK ERROR test4"); reset_string_output(); @@ -88,7 +88,7 @@ TEST_CASE("OutputManager output", "[utilities]") REQUIRE(summary_out.str() == "test5"); REQUIRE(app_out.str() == "test6"); REQUIRE(debug_out.str() == ""); - REQUIRE(err_out.str() == "ERROR test8"); + REQUIRE(err_out.str() == "QMCPACK ERROR test8"); reset_string_output(); @@ -102,7 +102,7 @@ TEST_CASE("OutputManager output", "[utilities]") REQUIRE(summary_out.str() == "test9"); REQUIRE(app_out.str() == "testA"); REQUIRE(debug_out.str() == "testB"); - REQUIRE(err_out.str() == "ERROR testC"); + REQUIRE(err_out.str() == "QMCPACK ERROR testC"); } TEST_CASE("OutputManager pause", "[utilities]") diff --git a/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt b/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt index 7a016026a4..2c87bbf5be 100644 --- a/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt +++ b/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt @@ -409,7 +409,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "19.80808002 0.00006011") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-40.71000239 0.00004784") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-4.88667164 0.00001946") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55133347 0.00000135") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55133347 0.0000015") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-12.28328453 0.00004867") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "2.01130431 0.00000802") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "samples" "9.00000000 0.0") @@ -580,7 +580,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.78874085 0.00002343") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-44.85577373 0.00001142") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-5.88258752 0.00000163") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55133347 0.00000135") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55133347 0.0000015") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.39536396 0.00001074") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "2.97349421 0.00001354") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "samples" "9.00000000 0.0") @@ -1447,7 +1447,7 @@ if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "kinetic" "17.47460491 0.00002343") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "potential" "-38.41708469 0.00001142") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "eeenergy" "-5.71281757 0.00000163") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "ionion" "-25.55133347 0.00000135") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "ionion" "-25.55133347 0.0000015") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "localecp" "-8.33525669 0.00001074") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "nonlocalecp" "1.18232314 0.00001354") endif()