mirror of https://github.com/QMCPACK/qmcpack.git
Rearrange test scripts
Tests work for non-MPI builds. Increased the default per-test timeout because it was too small for the long tests. Use a more compact description of the scalar checks. Add logic so that if a QMC run is not added, subsequent scalar checks are also not added. Added an output variable to RUN_QMC_APP so calling code can determine if the test was added or not (due to to number of MPI processes) git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6757 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Mark Dewing
parent
49b83db7fa
commit
fcdcd1c951
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@ -171,28 +171,35 @@ MACRO( ADD_QMC_TEST_THREAD_MPI EXEFILE PROCS THREADS ${ARGN} )
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ENDMACRO()
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# Runs qmcapp
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FUNCTION( RUN_QMC_APP TESTNAME SRC_DIR PROCS THREADS ${ARGN} )
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# Runs qmcpack
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# Note that TEST_ADDED is an output variable
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FUNCTION( RUN_QMC_APP TESTNAME SRC_DIR PROCS THREADS TEST_ADDED ${ARGN} )
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COPY_DIRECTORY( "${SRC_DIR}" "${CMAKE_CURRENT_BINARY_DIR}/${TESTNAME}" )
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EXECUTE_PROCESS( COMMAND ${CMAKE_COMMAND} -E copy_directory "${SRC_DIR}" "${CMAKE_CURRENT_BINARY_DIR}/${TESTNAME}" )
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#MESSAGE("RUN_QMC_APP2: TESTNAME = ${TESTNAME} SRC_DIR=${SRC_DIR} PROCS = ${PROCS} THREADS = ${THREADS}")
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MATH( EXPR TOT_PROCS "${PROCS} * ${THREADS}" )
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SET( QMC_APP "${qmcpack_BINARY_DIR}/bin/qmcpack" )
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IF ( ${TOT_PROCS} GREATER ${TEST_MAX_PROCS} )
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MESSAGE("Disabling test ${TESTNAME} (exceeds maximum number of processors ${TEST_MAX_PROCS})")
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ELSEIF ( ( ${TOT_PROCS} STREQUAL "1" ) AND NOT USE_EXT_MPI_FOR_SERIAL_TESTS )
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ADD_TEST( ${TESTNAME} ${QMC_APP} ${ARGN} )
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SET_TESTS_PROPERTIES( ${TESTNAME} PROPERTIES FAIL_REGULAR_EXPRESSION "${TEST_FAIL_REGULAR_EXPRESSION}"
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PROCESSORS ${TOT_PROCS} WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/${TESTNAME}"
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ENVIRONMENT OMP_NUM_THREADS=${THREADS} )
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ELSEIF ( USE_MPI )
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ADD_TEST( ${TESTNAME} ${MPIEXEC} ${MPIEXEC_NUMPROC_FLAG} ${PROCS} ${QMC_APP} ${ARGN} )
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SET_TESTS_PROPERTIES( ${TESTNAME} PROPERTIES FAIL_REGULAR_EXPRESSION "${TEST_FAIL_REGULAR_EXPRESSION}"
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PROCESSORS ${TOT_PROCS} WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/${TESTNAME}"
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ENVIRONMENT OMP_NUM_THREADS=${THREADS} )
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SET( TEST_ADDED FALSE PARENT_SCOPE )
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IF ( USE_MPI )
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IF ( ${TOT_PROCS} GREATER ${TEST_MAX_PROCS} )
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MESSAGE("Disabling test ${TESTNAME} (exceeds maximum number of processors ${TEST_MAX_PROCS})")
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ELSEIF ( USE_MPI )
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ADD_TEST( ${TESTNAME} ${MPIEXEC} ${MPIEXEC_NUMPROC_FLAG} ${PROCS} ${QMC_APP} ${ARGN} )
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SET_TESTS_PROPERTIES( ${TESTNAME} PROPERTIES FAIL_REGULAR_EXPRESSION "${TEST_FAIL_REGULAR_EXPRESSION}"
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PROCESSORS ${TOT_PROCS} WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/${TESTNAME}"
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ENVIRONMENT OMP_NUM_THREADS=${THREADS} )
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SET( TEST_ADDED TRUE PARENT_SCOPE )
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ENDIF()
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ELSE()
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MESSAGE("Unable to add test ${TESTNAME}")
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ADD_TEST( ${TESTNAME} "false" )
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IF ( ( ${PROCS} STREQUAL "1" ) )
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ADD_TEST( ${TESTNAME} ${QMC_APP} ${ARGN} )
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SET_TESTS_PROPERTIES( ${TESTNAME} PROPERTIES FAIL_REGULAR_EXPRESSION "${TEST_FAIL_REGULAR_EXPRESSION}"
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PROCESSORS ${TOT_PROCS} WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/${TESTNAME}"
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ENVIRONMENT OMP_NUM_THREADS=${THREADS} )
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SET( TEST_ADDED TRUE PARENT_SCOPE )
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ENDIF()
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ENDIF()
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ENDFUNCTION()
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@ -24,6 +24,8 @@ SET( DROP_SITE "cdash.qmcpack.org" )
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SET( DROP_LOCATION "/CDash/submit.php?project=QMCPACK" )
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SET( TRIGGER_SITE "" )
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SET( DROP_SITE_CDASH TRUE )
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# Increase timeout per test over the default of 1500 seconds (25 minutes)
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SET( DART_TESTING_TIMEOUT 3600 CACHE STRING "Maximum time for one test")
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ENABLE_TESTING()
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INCLUDE( CTest )
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@ -69,6 +69,61 @@ else()
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# COPY_DIRECTORY("${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae" "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_dimer_ae")
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# SET (USE_EXT_MPI_FOR_SERIAL_TESTS)
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# Add a test run and associated scalar checks
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# BASE_NAME - name of test (number of MPI processes, number of threads, and value to check (if applicable)
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# will be appended to get the full test name)
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# BASE_DIR - source location of test input files
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# PREFIX - prefix for output files
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# INPUT_FILE - XML input file to QMCPACK
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# PROCS - number of MPI processes
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# THREADS - number of OpenMP threads
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# SCALAR_VALUES - list of output values to check with check_scalars.py
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# The list entries alternate between the value name and the value (usually a string with the
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# both the average and error).
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# SHOULD_SUCCEED - whether the test is expected to pass or fail. Expected failing tests will not have
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# the scalar tests added.
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FUNCTION(QMC_RUN_AND_CHECK BASE_NAME BASE_DIR PREFIX INPUT_FILE PROCS THREADS SCALAR_VALUES SHOULD_SUCCEED)
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# Map from name of check to appropriate flag for check_scalars.py
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LIST(APPEND SCALAR_CHECK_TYPE "kinetic" "totenergy" "eeenergy" "samples" "potential" "localpotential")
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LIST(APPEND CHECK_SCALAR_FLAG "--ke" "--le" "--ee" "--ts" "--lp" "--lpp")
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SET( TEST_ADDED FALSE )
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SET( FULL_NAME "${BASE_NAME}-${PROCS}-${THREADS}" )
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MESSAGE("Adding test ${FULL_NAME}")
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RUN_QMC_APP(${FULL_NAME} ${BASE_DIR} ${PROCS} ${THREADS} ${TEST_ADDED} ${INPUT_FILE})
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IF ( TEST_ADDED AND NOT SHOULD_SUCCEED)
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SET_PROPERTY(TEST ${FULL_NAME} APPEND PROPERTY WILL_FAIL TRUE)
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#MESSAGE("Test ${FULL_NAME} should fail")
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ENDIF()
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IF ( TEST_ADDED AND SHOULD_SUCCEED)
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FOREACH(SCALAR_CHECK IN LISTS SCALAR_CHECK_TYPE)
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LIST(FIND ${SCALAR_VALUES} ${SCALAR_CHECK} IDX1)
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IF (IDX1 GREATER -1)
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LIST(FIND SCALAR_CHECK_TYPE ${SCALAR_CHECK} IDX)
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LIST(GET CHECK_SCALAR_FLAG ${IDX} FLAG)
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MATH( EXPR IDX2 "${IDX1} + 1")
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LIST(GET ${SCALAR_VALUES} ${IDX2} VALUE)
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SET( TEST_NAME "${FULL_NAME}-${SCALAR_CHECK}" )
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#MESSAGE("Adding scalar check ${TEST_NAME}")
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SET(CHECK_CMD ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p ${PREFIX} -e 2 ${FLAG} ${VALUE})
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#MESSAGE("check command = ${CHECK_CMD}")
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ADD_TEST( NAME ${TEST_NAME}
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COMMAND ${CHECK_CMD}
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WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/${FULL_NAME}"
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)
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SET_PROPERTY( TEST ${TEST_NAME} APPEND PROPERTY DEPENDS ${FULL_NAME} )
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ENDIF()
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ENDFOREACH(SCALAR_CHECK)
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ENDIF()
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ENDFUNCTION()
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IF(NOT QMC_CUDA)
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IF (NOT QMC_COMPLEX)
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@ -76,94 +131,52 @@ IF (NOT QMC_COMPLEX)
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# LiH molecular dimer gaussian tests, all electron
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# Also check results for different number of mpi tasks and threads keeping total constant
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#
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RUN_QMC_APP(short-LiH_dimer_ae-vmc_hf_noj-16-1 "${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae" 16 1 vmc_hf_noj.in.xml)
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ADD_TEST( NAME short-LiH_dimer_ae-vmc_hf_noj-16-1-kinetic
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COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p vmc_hf_noj -e 2 --ke "7.9914014383 0.03"
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WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_dimer_ae-vmc_hf_noj-16-1"
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)
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SET_PROPERTY( TEST short-LiH_dimer_ae-vmc_hf_noj-16-1-kinetic APPEND PROPERTY DEPENDS short-LiH_dimer_ae-vmc_hf_noj-16-1 )
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ADD_TEST( NAME short-LiH_dimer_ae-vmc_hf_noj-16-1-totenergy
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COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p vmc_hf_noj -e 2 --le "-7.9873236457 0.003"
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WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_dimer_ae-vmc_hf_noj-16-1"
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)
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SET_PROPERTY( TEST short-LiH_dimer_ae-vmc_hf_noj-16-1-totenergy APPEND PROPERTY DEPENDS short-LiH_dimer_ae-vmc_hf_noj-16-1 )
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ADD_TEST( NAME short-LiH_dimer_ae-vmc_hf_noj-16-1-eeenergy
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COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p vmc_hf_noj -e 2 --ee "3.4888166386 0.0024"
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WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_dimer_ae-vmc_hf_noj-16-1"
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)
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SET_PROPERTY( TEST short-LiH_dimer_ae-vmc_hf_noj-16-1-eeenergy APPEND PROPERTY DEPENDS short-LiH_dimer_ae-vmc_hf_noj-16-1 )
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ADD_TEST( NAME short-LiH_dimer_ae-vmc_hf_noj-16-1-samples
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COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 0 -p vmc_hf_noj --ts "1600000 0.0"
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WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_dimer_ae-vmc_hf_noj-16-1"
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)
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SET_PROPERTY( TEST short-LiH_dimer_ae-vmc_hf_noj-16-1-samples APPEND PROPERTY DEPENDS short-LiH_dimer_ae-vmc_hf_noj-16-1 )
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LIST(APPEND LIH_SCALARS "kinetic" "7.9914014383 0.03") # kinetic energy
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LIST(APPEND LIH_SCALARS "totenergy" "-7.9873236457 0.003") # total energy
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LIST(APPEND LIH_SCALARS "eeenergy" "3.4888166386 0.0024") # e-e energy
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LIST(APPEND LIH_SCALARS "samples" "1600000 0.0") # samples
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QMC_RUN_AND_CHECK(short-LiH_dimer_ae-vmc_hf_noj
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"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae"
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vmc_hf_noj
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vmc_hf_noj.in.xml
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16 1
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LIH_SCALARS
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TRUE)
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RUN_QMC_APP(short-LiH_dimer_ae-vmc_hf_noj-4-4 "${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae" 4 4 vmc_hf_noj.in.xml)
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ADD_TEST( NAME short-LiH_dimer_ae-vmc_hf_noj-4-4-totenergy
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COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p vmc_hf_noj -e 2 --le "-7.9873236457 0.003"
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WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_dimer_ae-vmc_hf_noj-4-4"
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)
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SET_PROPERTY( TEST short-LiH_dimer_ae-vmc_hf_noj-4-4-totenergy APPEND PROPERTY DEPENDS short-LiH_dimer_ae-vmc_hf_noj-4-4 )
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ADD_TEST( NAME short-LiH_dimer_ae-vmc_hf_noj-4-4-samples
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COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 0 -p vmc_hf_noj --ts "1600000 0.0"
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WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_dimer_ae-vmc_hf_noj-4-4"
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)
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SET_PROPERTY( TEST short-LiH_dimer_ae-vmc_hf_noj-4-4-samples APPEND PROPERTY DEPENDS short-LiH_dimer_ae-vmc_hf_noj-4-4 )
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RUN_QMC_APP(short-LiH_dimer_ae-vmc_hf_noj-1-16 "${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae" 1 16 vmc_hf_noj.in.xml)
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ADD_TEST( NAME short-LiH_dimer_ae-vmc_hf_noj-1-16-totenergy
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COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p vmc_hf_noj -e 2 --le "-7.9873236457 0.003"
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WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_dimer_ae-vmc_hf_noj-1-16"
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)
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SET_PROPERTY( TEST short-LiH_dimer_ae-vmc_hf_noj-1-16-totenergy APPEND PROPERTY DEPENDS short-LiH_dimer_ae-vmc_hf_noj-1-16 )
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ADD_TEST( NAME short-LiH_dimer_ae-vmc_hf_noj-1-16-samples
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COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 0 -p vmc_hf_noj --ts "1600000 0.0"
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WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_dimer_ae-vmc_hf_noj-1-16"
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)
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SET_PROPERTY( TEST short-LiH_dimer_ae-vmc_hf_noj-1-16-samples APPEND PROPERTY DEPENDS short-LiH_dimer_ae-vmc_hf_noj-1-16 )
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QMC_RUN_AND_CHECK(short-LiH_dimer_ae-vmc_hf_noj
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"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae"
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vmc_hf_noj
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vmc_hf_noj.in.xml
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4 4
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LIH_SCALARS
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TRUE)
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RUN_QMC_APP(short-LiH_dimer_ae-vmc_hf_noj_nodrift-16-1 "${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae" 16 1 vmc_hf_noj_nodrift.in.xml)
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ADD_TEST( NAME short-LiH_dimer_ae-vmc_hf_noj_nodrift-16-1-totenergy
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COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p vmc_hf_noj_nodrift -e 2 --le "-7.9873236457 0.003"
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WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_dimer_ae-vmc_hf_noj_nodrift-16-1"
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)
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SET_PROPERTY( TEST short-LiH_dimer_ae-vmc_hf_noj_nodrift-16-1-totenergy APPEND PROPERTY DEPENDS short-LiH_dimer_ae-vmc_hf_noj_nodrift-16-1 )
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ADD_TEST( NAME short-LiH_dimer_ae-vmc_hf_noj_nodrift-16-1-samples
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COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 0 -p vmc_hf_noj_nodrift --ts "1600000 0.0"
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WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_dimer_ae-vmc_hf_noj_nodrift-16-1"
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)
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SET_PROPERTY( TEST short-LiH_dimer_ae-vmc_hf_noj_nodrift-16-1-samples APPEND PROPERTY DEPENDS short-LiH_dimer_ae-vmc_hf_noj_nodrift-16-1 )
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QMC_RUN_AND_CHECK(short-LiH_dimer_ae-vmc_hf_noj
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"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae"
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vmc_hf_noj
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vmc_hf_noj.in.xml
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1 16
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LIH_SCALARS
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TRUE)
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#
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# LiH molecular dimer pseudopotential tests
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#
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RUN_QMC_APP(short-LiH_dimer_pp-vmc_hf_noj-1-16 "${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_pp" 1 16 vmc_hf_noj.in.xml)
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ADD_TEST( NAME short-LiH_dimer_pp-vmc_hf_noj-1-16-totenergy
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COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p vmc_hf_noj -e 2 --le "-0.7507264125 0.00043"
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WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_dimer_pp-vmc_hf_noj-1-16"
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)
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SET_PROPERTY( TEST short-LiH_dimer_pp-vmc_hf_noj-1-16-totenergy APPEND PROPERTY DEPENDS short-LiH_dimer_pp-vmc_hf_noj-1-16 )
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ADD_TEST( NAME short-LiH_dimer_pp-vmc_hf_noj-1-16-kinetic
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COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p vmc_hf_noj -e 2 --ke "0.6354491487 0.0013"
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WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_dimer_pp-vmc_hf_noj-1-16"
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)
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SET_PROPERTY( TEST short-LiH_dimer_pp-vmc_hf_noj-1-16-kinetic APPEND PROPERTY DEPENDS short-LiH_dimer_pp-vmc_hf_noj-1-16 )
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ADD_TEST( NAME short-LiH_dimer_pp-vmc_hf_noj-1-16-eeenergy
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COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p vmc_hf_noj -e 2 --ee "0.4814819907 0.00061"
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WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_dimer_pp-vmc_hf_noj-1-16"
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)
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SET_PROPERTY( TEST short-LiH_dimer_pp-vmc_hf_noj-1-16-eeenergy APPEND PROPERTY DEPENDS short-LiH_dimer_pp-vmc_hf_noj-1-16 )
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ADD_TEST( NAME short-LiH_dimer_pp-vmc_hf_noj-1-16-potential
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COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p vmc_hf_noj -e 2 --lp "-1.3861755612 0.0013"
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WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_dimer_pp-vmc_hf_noj-1-16"
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)
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SET_PROPERTY( TEST short-LiH_dimer_pp-vmc_hf_noj-1-16-potential APPEND PROPERTY DEPENDS short-LiH_dimer_pp-vmc_hf_noj-1-16 )
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ADD_TEST( NAME short-LiH_dimer_pp-vmc_hf_noj-1-16-samples
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COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 0 -p vmc_hf_noj --ts "1600000 0.0"
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WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_dimer_pp-vmc_hf_noj-1-16"
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)
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SET_PROPERTY( TEST short-LiH_dimer_pp-vmc_hf_noj-1-16-samples APPEND PROPERTY DEPENDS short-LiH_dimer_pp-vmc_hf_noj-1-16 )
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LIST(APPEND LIH_PP_SCALARS "kinetic" "0.6354491487 0.0013")
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LIST(APPEND LIH_PP_SCALARS "totenergy" "-0.7507264125 0.00043")
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LIST(APPEND LIH_PP_SCALARS "eeenergy" "0.4814819907 0.00061")
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LIST(APPEND LIH_PP_SCALARS "potential" "-1.3861755612 0.0013")
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LIST(APPEND LIH_PP_SCALARS "samples" "1600000 0.0")
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QMC_RUN_AND_CHECK(short-LiH_dimer_pp-vmc_hf_noj
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"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_pp"
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vmc_hf_noj
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vmc_hf_noj.in.xml
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1 16
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LIH_PP_SCALARS
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TRUE)
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ELSE()
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MESSAGE("Skipping all gaussian basis tests because they are not supported by complex build (QMC_COMPLEX=1)")
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ENDIF()
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@ -175,193 +188,176 @@ ENDIF()
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# LiH solid einspline wavefunction tests for different k-points
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# Wavefunctions from quantum espresso. Reference energies obtained via pw2casino option
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#
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RUN_QMC_APP(short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16 "${CMAKE_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp" 1 16 hf_vmc_LiH-gamma.xml)
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ADD_TEST( NAME short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16-kinetic
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p hf_vmc_LiH-gamma -e 2 --ke "7.4145221704067854 0.024"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16-kinetic APPEND PROPERTY DEPENDS short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16 )
|
||||
ADD_TEST( NAME short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16-localpotential
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p hf_vmc_LiH-gamma -e 2 --lpp "-11.718808431876706 0.025"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16-localpotential APPEND PROPERTY DEPENDS short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16 )
|
||||
ADD_TEST( NAME short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16-samples
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 0 -p hf_vmc_LiH-gamma --ts "1600000 0.0"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16-samples APPEND PROPERTY DEPENDS short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16 )
|
||||
LIST(APPEND LIH_GAMMA_SCALARS "kinetic" "7.4145221704067854 0.024")
|
||||
LIST(APPEND LIH_GAMMA_SCALARS "localpotential" "-11.718808431876706 0.025")
|
||||
LIST(APPEND LIH_GAMMA_SCALARS "samples" "1600000 0.0")
|
||||
|
||||
QMC_RUN_AND_CHECK(short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
|
||||
hf_vmc_LiH-gamma
|
||||
hf_vmc_LiH-gamma.xml
|
||||
1 16
|
||||
LIH_GAMMA_SCALARS
|
||||
TRUE)
|
||||
|
||||
|
||||
LIST(APPEND LIH_X_SCALARS "kinetic" "7.3772282047321536 0.024")
|
||||
LIST(APPEND LIH_X_SCALARS "localpotential" "-11.414410381100344 0.025")
|
||||
LIST(APPEND LIH_X_SCALARS "samples" "1600000 0.0")
|
||||
|
||||
QMC_RUN_AND_CHECK(short-LiH_solid_1x1x1_pp-x-vmc_hf_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
|
||||
hf_vmc_LiH-x
|
||||
hf_vmc_LiH-x.xml
|
||||
1 16
|
||||
LIH_X_SCALARS
|
||||
TRUE)
|
||||
|
||||
RUN_QMC_APP(short-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16 "${CMAKE_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp" 1 16 hf_vmc_LiH-x.xml)
|
||||
ADD_TEST( NAME short-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16-kinetic
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p hf_vmc_LiH-x -e 2 --ke "7.3772282047321536 0.024"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST short-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16-kinetic APPEND PROPERTY DEPENDS short-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16 )
|
||||
ADD_TEST( NAME short-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16-localpotential
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p hf_vmc_LiH-x -e 2 --lpp "-11.414410381100344 0.025"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST short-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16-localpotential APPEND PROPERTY DEPENDS short-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16 )
|
||||
ADD_TEST( NAME short-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16-samples
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 0 -p hf_vmc_LiH-x --ts "1600000 0.0"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST short-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16-samples APPEND PROPERTY DEPENDS short-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16 )
|
||||
|
||||
# Arbitrary k-point requires complex build to run. Ensure fails with real/non-complex build
|
||||
RUN_QMC_APP(short-LiH_solid_1x1x1_pp-arb-vmc_hf_noj-1-16 "${CMAKE_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp" 1 16 hf_vmc_LiH-arb.xml)
|
||||
IF (NOT QMC_COMPLEX)
|
||||
#message ("Not a complex build")
|
||||
SET_PROPERTY(TEST short-LiH_solid_1x1x1_pp-arb-vmc_hf_noj-1-16 APPEND PROPERTY WILL_FAIL TRUE)
|
||||
ELSE()
|
||||
#message ("Is a complex build")
|
||||
ADD_TEST( NAME short-LiH_solid_1x1x1_pp-arb-vmc_hf_noj-1-16-kinetic
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p hf_vmc_LiH-arb -e 2 --ke "7.4201207734399359 0.024"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_solid_1x1x1_pp-arb-vmc_hf_noj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST short-LiH_solid_1x1x1_pp-arb-vmc_hf_noj-1-16-kinetic APPEND PROPERTY DEPENDS short-LiH_solid_1x1x1_pp-arb-vmc_hf_noj-1-16 )
|
||||
ADD_TEST( NAME short-LiH_solid_1x1x1_pp-arb-vmc_hf_noj-1-16-localpotential
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p hf_vmc_LiH-arb -e 2 --lpp "-11.615276430529056 0.025"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_solid_1x1x1_pp-arb-vmc_hf_noj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST short-LiH_solid_1x1x1_pp-arb-vmc_hf_noj-1-16-localpotential APPEND PROPERTY DEPENDS short-LiH_solid_1x1x1_pp-arb-vmc_hf_noj-1-16 )
|
||||
ADD_TEST( NAME short-LiH_solid_1x1x1_pp-arb-vmc_hf_noj-1-16-samples
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 0 -p hf_vmc_LiH-arb --ts "1600000 0.0"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_solid_1x1x1_pp-arb-vmc_hf_noj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST short-LiH_solid_1x1x1_pp-arb-vmc_hf_noj-1-16-samples APPEND PROPERTY DEPENDS short-LiH_solid_1x1x1_pp-arb-vmc_hf_noj-1-16 )
|
||||
ENDIF()
|
||||
LIST(APPEND LIH_ARB_SCALARS "kinetic" "7.4201207734399359 0.024")
|
||||
LIST(APPEND LIH_ARB_SCALARS "localpotential" "-11.615276430529056 0.025")
|
||||
LIST(APPEND LIH_ARB_SCALARS "samples" "1600000 0.0") # samples
|
||||
|
||||
IF (QMC_COMPLEX)
|
||||
SET(LIH_ARB_SUCCEED TRUE)
|
||||
ELSE()
|
||||
SET(LIH_ARB_SUCCEED FALSE)
|
||||
ENDIF()
|
||||
|
||||
|
||||
QMC_RUN_AND_CHECK(short-LiH_solid_1x1x1_pp-arb-vmc_hf_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
|
||||
hf_vmc_LiH-arb
|
||||
hf_vmc_LiH-arb.xml
|
||||
1 16
|
||||
LIH_ARB_SCALARS
|
||||
${LIH_ARB_SUCCEED})
|
||||
|
||||
#
|
||||
# Short tests, about 2-3 seconds on 16 cores
|
||||
#
|
||||
RUN_QMC_APP(short-bccH_1x1x1_ae-vmc_sdj-1-16 "${CMAKE_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae" 1 16 qmc_short.in.xml)
|
||||
ADD_TEST( NAME short-bccH_1x1x1_ae-vmc_sdj-1-16-totenergy
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p qmc_short -e 2 --le "-1.834032 0.0003"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-bccH_1x1x1_ae-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST short-bccH_1x1x1_ae-vmc_sdj-1-16-totenergy APPEND PROPERTY DEPENDS short-bccH_1x1x1_ae-vmc_sdj-1-16 )
|
||||
ADD_TEST( NAME short-bccH_1x1x1_ae-vmc_sdj-1-16-samples
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 0 -p qmc_short --ts "960000 0.0"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-bccH_1x1x1_ae-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST short-bccH_1x1x1_ae-vmc_sdj-1-16-samples APPEND PROPERTY DEPENDS short-bccH_1x1x1_ae-vmc_sdj-1-16 )
|
||||
LIST(APPEND BCC_H_SCALARS "totenergy" "-1.834032 0.0003")
|
||||
LIST(APPEND BCC_H_SCALARS "samples" "960000 0.0")
|
||||
|
||||
QMC_RUN_AND_CHECK(short-bccH_1x1x1_ae-vmc_sdj
|
||||
"${CMAKE_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
|
||||
qmc_short
|
||||
qmc_short.in.xml
|
||||
1 16
|
||||
BCC_H_SCALARS
|
||||
TRUE)
|
||||
|
||||
|
||||
RUN_QMC_APP(short-diamondC_1x1x1_pp-vmc_sdj-1-16 "${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp" 1 16 qmc_short.in.xml)
|
||||
ADD_TEST( NAME short-diamondC_1x1x1_pp-vmc_sdj-1-16-totenergy
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p qmc_short -e 2 --le "-10.491445 0.002"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-diamondC_1x1x1_pp-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST short-diamondC_1x1x1_pp-vmc_sdj-1-16-totenergy APPEND PROPERTY DEPENDS short-diamondC_1x1x1_pp-vmc_sdj-1-16 )
|
||||
ADD_TEST( NAME short-diamondC_1x1x1_pp-vmc_sdj-1-16-samples
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 0 -p qmc_short --ts "128000 0.0"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-diamondC_1x1x1_pp-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST short-diamondC_1x1x1_pp-vmc_sdj-1-16-samples APPEND PROPERTY DEPENDS short-diamondC_1x1x1_pp-vmc_sdj-1-16 )
|
||||
|
||||
RUN_QMC_APP(short-diamondC_2x1x1_pp-vmc_sdj-1-16 "${CMAKE_SOURCE_DIR}/tests/solids/diamondC_2x1x1_pp" 1 16 qmc_short.in.xml)
|
||||
ADD_TEST( NAME short-diamondC_2x1x1_pp-vmc_sdj-1-16-totenergy
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p qmc_short -e 2 --le "-21.668293 0.007"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-diamondC_2x1x1_pp-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST short-diamondC_2x1x1_pp-vmc_sdj-1-16-totenergy APPEND PROPERTY DEPENDS short-diamondC_2x1x1_pp-vmc_sdj-1-16 )
|
||||
ADD_TEST( NAME short-diamondC_2x1x1_pp-vmc_sdj-1-16-samples
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 0 -p qmc_short --ts "32000 0.0"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-diamondC_2x1x1_pp-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST short-diamondC_2x1x1_pp-vmc_sdj-1-16-samples APPEND PROPERTY DEPENDS short-diamondC_2x1x1_pp-vmc_sdj-1-16 )
|
||||
|
||||
RUN_QMC_APP(short-hcpBe_1x1x1_pp-vmc_sdj-1-16 "${CMAKE_SOURCE_DIR}/tests/solids/hcpBe_1x1x1_pp" 1 16 qmc_short.in.xml)
|
||||
ADD_TEST( NAME short-hcpBe_1x1x1_pp-vmc_sdj-1-16-totenergy
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p qmc_short -e 2 --le "-1.481656 0.0005"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-hcpBe_1x1x1_pp-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST short-hcpBe_1x1x1_pp-vmc_sdj-1-16-totenergy APPEND PROPERTY DEPENDS short-hcpBe_1x1x1_pp-vmc_sdj-1-16 )
|
||||
ADD_TEST( NAME short-hcpBe_1x1x1_pp-vmc_sdj-1-16-samples
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 0 -p qmc_short --ts "416000 0.0"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-hcpBe_1x1x1_pp-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST short-hcpBe_1x1x1_pp-vmc_sdj-1-16-samples APPEND PROPERTY DEPENDS short-hcpBe_1x1x1_pp-vmc_sdj-1-16 )
|
||||
|
||||
|
||||
RUN_QMC_APP(short-monoO_1x1x1_pp-vmc_sdj-1-16 "${CMAKE_SOURCE_DIR}/tests/solids/monoO_1x1x1_pp" 1 16 qmc_short.in.xml)
|
||||
ADD_TEST( NAME short-monoO_1x1x1_pp-vmc_sdj-1-16-totenergy
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p qmc_short -e 2 --le "-31.776596 0.006"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-monoO_1x1x1_pp-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST short-monoO_1x1x1_pp-vmc_sdj-1-16-totenergy APPEND PROPERTY DEPENDS short-monoO_1x1x1_pp-vmc_sdj-1-16 )
|
||||
ADD_TEST( NAME short-monoO_1x1x1_pp-vmc_sdj-1-16-samples
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 0 -p qmc_short --ts "64000 0.0"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/short-monoO_1x1x1_pp-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST short-monoO_1x1x1_pp-vmc_sdj-1-16-samples APPEND PROPERTY DEPENDS short-monoO_1x1x1_pp-vmc_sdj-1-16 )
|
||||
|
||||
LIST(APPEND DIAMOND_SCALARS "totenergy" "-10.491445 0.002")
|
||||
LIST(APPEND DIAMOND_SCALARS "samples" "128000 0.0")
|
||||
|
||||
QMC_RUN_AND_CHECK(short-diamondC_1x1x1_pp-vmc_sdj
|
||||
"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
|
||||
qmc_short
|
||||
qmc_short.in.xml
|
||||
1 16
|
||||
DIAMOND_SCALARS
|
||||
TRUE)
|
||||
|
||||
|
||||
LIST(APPEND DIAMOND2_SCALARS "totenergy" "-21.668293 0.007")
|
||||
LIST(APPEND DIAMOND2_SCALARS "samples" "32000 0.0")
|
||||
|
||||
QMC_RUN_AND_CHECK(short-diamondC_2x1x1_pp-vmc_sdj
|
||||
"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_2x1x1_pp"
|
||||
qmc_short
|
||||
qmc_short.in.xml
|
||||
1 16
|
||||
DIAMOND2_SCALARS
|
||||
TRUE)
|
||||
|
||||
|
||||
LIST(APPEND HCP_BE_SCALARS "totenergy" "-1.481656 0.0005")
|
||||
LIST(APPEND HCP_BE_SCALARS "samples" "416000 0.0")
|
||||
|
||||
QMC_RUN_AND_CHECK(short-hcpBe_1x1x1_pp-vmc_sdj
|
||||
"${CMAKE_SOURCE_DIR}/tests/solids/hcpBe_1x1x1_pp"
|
||||
qmc_short
|
||||
qmc_short.in.xml
|
||||
1 16
|
||||
HCP_BE_SCALARS
|
||||
TRUE)
|
||||
|
||||
|
||||
LIST(APPEND MONO_O_SCALARS "totenergy" "-31.776596 0.006")
|
||||
LIST(APPEND MONO_O_SCALARS "samples" "64000 0.0")
|
||||
|
||||
QMC_RUN_AND_CHECK(short-monoO_1x1x1_pp-vmc_sdj
|
||||
"${CMAKE_SOURCE_DIR}/tests/solids/monoO_1x1x1_pp"
|
||||
qmc_short
|
||||
qmc_short.in.xml
|
||||
1 16
|
||||
MONO_O_SCALARS
|
||||
TRUE)
|
||||
|
||||
|
||||
|
||||
#
|
||||
# Long variants of above, about 1/2 hour with 16 cores
|
||||
#
|
||||
SET( CTEST_TEST_TIMEOUT 36000 ) # 10h Should make a macro to avoid changing global settings
|
||||
RUN_QMC_APP(long-bccH_1x1x1_ae-vmc_sdj-1-16 "${CMAKE_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae" 1 16 qmc_long.in.xml)
|
||||
ADD_TEST( NAME long-bccH_1x1x1_ae-vmc_sdj-1-16-totenergy
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p qmc_long -e 2 --le "-1.834032 0.00001"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/long-bccH_1x1x1_ae-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST long-bccH_1x1x1_ae-vmc_sdj-1-16-totenergy APPEND PROPERTY DEPENDS long-bccH_1x1x1_ae-vmc_sdj-1-16 )
|
||||
ADD_TEST( NAME long-bccH_1x1x1_ae-vmc_sdj-1-16-samples
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 0 -p qmc_long --ts "921600000 0.0"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/long-bccH_1x1x1_ae-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST long-bccH_1x1x1_ae-vmc_sdj-1-16-samples APPEND PROPERTY DEPENDS long-bccH_1x1x1_ae-vmc_sdj-1-16 )
|
||||
LIST(APPEND LONG_BCC_H_SCALARS "totenergy" "-1.834032 0.00001")
|
||||
LIST(APPEND LONG_BCC_H_SCALARS "samples" "921600000 0.0")
|
||||
|
||||
QMC_RUN_AND_CHECK(long-bccH_1x1x1_ae-vmc_sdj
|
||||
"${CMAKE_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
|
||||
qmc_long
|
||||
qmc_long.in.xml
|
||||
1 16
|
||||
LONG_BCC_H_SCALARS
|
||||
TRUE)
|
||||
|
||||
|
||||
LIST(APPEND LONG_DIAMOND_SCALARS "totenergy" "-10.491445 0.000065")
|
||||
LIST(APPEND LONG_DIAMOND_SCALARS "samples" "122880000 0.0")
|
||||
|
||||
QMC_RUN_AND_CHECK(long-diamondC_1x1x1_pp-vmc_sdj
|
||||
"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
|
||||
qmc_long
|
||||
qmc_long.in.xml
|
||||
1 16
|
||||
LONG_DIAMOND_SCALARS
|
||||
TRUE)
|
||||
|
||||
RUN_QMC_APP(long-diamondC_1x1x1_pp-vmc_sdj-1-16 "${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp" 1 16 qmc_long.in.xml)
|
||||
ADD_TEST( NAME long-diamondC_1x1x1_pp-vmc_sdj-1-16-totenergy
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p qmc_long -e 2 --le "-10.491445 0.000065"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/long-diamondC_1x1x1_pp-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST long-diamondC_1x1x1_pp-vmc_sdj-1-16-totenergy APPEND PROPERTY DEPENDS long-diamondC_1x1x1_pp-vmc_sdj-1-16 )
|
||||
ADD_TEST( NAME long-diamondC_1x1x1_pp-vmc_sdj-1-16-samples
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 0 -p qmc_long --ts "122880000 0.0"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/long-diamondC_1x1x1_pp-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST long-diamondC_1x1x1_pp-vmc_sdj-1-16-samples APPEND PROPERTY DEPENDS long-diamondC_1x1x1_pp-vmc_sdj-1-16 )
|
||||
|
||||
RUN_QMC_APP(long-diamondC_2x1x1_pp-vmc_sdj-1-16 "${CMAKE_SOURCE_DIR}/tests/solids/diamondC_2x1x1_pp" 1 16 qmc_long.in.xml)
|
||||
ADD_TEST( NAME long-diamondC_2x1x1_pp-vmc_sdj-1-16-totenergy
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p qmc_long -e 2 --le "-21.668293 0.00023"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/long-diamondC_2x1x1_pp-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST long-diamondC_2x1x1_pp-vmc_sdj-1-16-totenergy APPEND PROPERTY DEPENDS long-diamondC_2x1x1_pp-vmc_sdj-1-16 )
|
||||
ADD_TEST( NAME long-diamondC_2x1x1_pp-vmc_sdj-1-16-samples
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 0 -p qmc_long --ts "30720000 0.0"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/long-diamondC_2x1x1_pp-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST long-diamondC_2x1x1_pp-vmc_sdj-1-16-samples APPEND PROPERTY DEPENDS long-diamondC_2x1x1_pp-vmc_sdj-1-16 )
|
||||
|
||||
RUN_QMC_APP(long-hcpBe_1x1x1_pp-vmc_sdj-1-16 "${CMAKE_SOURCE_DIR}/tests/solids/hcpBe_1x1x1_pp" 1 16 qmc_long.in.xml)
|
||||
ADD_TEST( NAME long-hcpBe_1x1x1_pp-vmc_sdj-1-16-totenergy
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p qmc_long -e 2 --le "-1.481656 0.000017"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/long-hcpBe_1x1x1_pp-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST long-hcpBe_1x1x1_pp-vmc_sdj-1-16-totenergy APPEND PROPERTY DEPENDS long-hcpBe_1x1x1_pp-vmc_sdj-1-16 )
|
||||
ADD_TEST( NAME long-hcpBe_1x1x1_pp-vmc_sdj-1-16-samples
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 0 -p qmc_long --ts "399360000 0.0"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/long-hcpBe_1x1x1_pp-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST long-hcpBe_1x1x1_pp-vmc_sdj-1-16-samples APPEND PROPERTY DEPENDS long-hcpBe_1x1x1_pp-vmc_sdj-1-16 )
|
||||
|
||||
RUN_QMC_APP(long-monoO_1x1x1_pp-vmc_sdj-1-16 "${CMAKE_SOURCE_DIR}/tests/solids/monoO_1x1x1_pp" 1 16 qmc_long.in.xml)
|
||||
ADD_TEST( NAME long-monoO_1x1x1_pp-vmc_sdj-1-16-totenergy
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p qmc_long -e 2 --le "-31.776596 0.0002"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/long-monoO_1x1x1_pp-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST long-monoO_1x1x1_pp-vmc_sdj-1-16-totenergy APPEND PROPERTY DEPENDS long-monoO_1x1x1_pp-vmc_sdj-1-16 )
|
||||
ADD_TEST( NAME long-monoO_1x1x1_pp-vmc_sdj-1-16-samples
|
||||
COMMAND ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 0 -p qmc_long --ts "61440000 0.0"
|
||||
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/long-monoO_1x1x1_pp-vmc_sdj-1-16"
|
||||
)
|
||||
SET_PROPERTY( TEST long-monoO_1x1x1_pp-vmc_sdj-1-16-samples APPEND PROPERTY DEPENDS long-monoO_1x1x1_pp-vmc_sdj-1-16 )
|
||||
|
||||
LIST(APPEND LONG_DIAMOND2_SCALARS "totenergy" "-21.668293 0.00023")
|
||||
LIST(APPEND LONG_DIAMOND2_SCALARS "samples" "30720000 0.0")
|
||||
|
||||
QMC_RUN_AND_CHECK(long-diamondC_2x1x1_pp-vmc_sdj
|
||||
"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_2x1x1_pp"
|
||||
qmc_long
|
||||
qmc_long.in.xml
|
||||
1 16
|
||||
LONG_DIAMOND2_SCALARS
|
||||
TRUE)
|
||||
|
||||
|
||||
LIST(APPEND LONG_HCP_BE_SCALARS "totenergy" "-1.481656 0.000017")
|
||||
LIST(APPEND LONG_HCP_BE_SCALARS "samples" "399360000 0.0")
|
||||
|
||||
QMC_RUN_AND_CHECK(long-hcpBe_1x1x1_pp-vmc_sdj
|
||||
"${CMAKE_SOURCE_DIR}/tests/solids/hcpBe_1x1x1_pp"
|
||||
qmc_long
|
||||
qmc_long.in.xml
|
||||
1 16
|
||||
LONG_HCP_BE_SCALARS
|
||||
TRUE)
|
||||
|
||||
|
||||
LIST(APPEND LONG_MONO_O_SCALARS "totenergy" "-31.776596 0.0002")
|
||||
LIST(APPEND LONG_MONO_O_SCALARS "samples" "61440000 0.0")
|
||||
|
||||
QMC_RUN_AND_CHECK(long-monoO_1x1x1_pp-vmc_sdj
|
||||
"${CMAKE_SOURCE_DIR}/tests/solids/monoO_1x1x1_pp"
|
||||
qmc_long
|
||||
qmc_long.in.xml
|
||||
1 16
|
||||
LONG_MONO_O_SCALARS
|
||||
TRUE)
|
||||
|
||||
endif()
|
||||
|
|
|
|||
Loading…
Reference in New Issue