mirror of https://github.com/QMCPACK/qmcpack.git
Add initial parameter gradient test
The system is a Helium atom with a bspline e-e jastrow with 4 parameters. The test uses a new QMC_RUN_AND_CHECK_CUSTOM_SCALAR function. This test uses the --name, --ref-value, --ref-error options to check_scalars.py added in #2640 in order to test arbitrarily named values. The new function uses named arguments that are handled with cmake_parse_arguments. This should make it easier to add new functionality via new named arguments in the future.
This commit is contained in:
Mark Dewing
parent
0ddd2f1dec
commit
9aa0781f15
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@ -134,6 +134,8 @@ ENDFUNCTION()
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IF (QMC_NO_SLOW_CUSTOM_TESTING_COMMANDS)
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FUNCTION(QMC_RUN_AND_CHECK)
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ENDFUNCTION()
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FUNCTION(QMC_RUN_AND_CHECK_CUSTOM_SCALAR)
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ENDFUNCTION()
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FUNCTION(SIMPLE_RUN_AND_CHECK)
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ENDFUNCTION()
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ELSE (QMC_NO_SLOW_CUSTOM_TESTING_COMMANDS)
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@ -232,6 +234,92 @@ FUNCTION(QMC_RUN_AND_CHECK BASE_NAME BASE_DIR PREFIX INPUT_FILE PROCS THREADS SH
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ENDFUNCTION()
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# Add a test run and associated scalar checks for a custom named scalar
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# Arguments
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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 (default: 1)
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# THREADS - number of OpenMP threads (default: 1)
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# SERIES - series index to compute (default: 0)
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# SCALAR_VALUES - name of list of output values to check with check_scalars.py
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# The list entries contain consecutively the name, the value, and the error.
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# The name of the variable is passed (instead of the value) in case future support
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# for multiple SERIES/SCALAR_VALUES pairs is added
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function(QMC_RUN_AND_CHECK_CUSTOM_SCALAR)
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set(OPTIONS SHOULD_FAIL)
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set(ONE_VALUE_ARGS BASE_NAME BASE_DIR PREFIX INPUT_FILE PROCS THREADS SERIES SCALAR_VALUES)
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# Eventually many want to support multiple SERIES/SCALAR_VALUES pairs
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#SET(MULTI_VALUE_ARGS SERIES SCALAR_VALUES)
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cmake_parse_arguments(QRC "${options}" "${ONE_VALUE_ARGS}" "${MULTI_VALUE_ARGS}" ${ARGN})
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set(PROCS 1)
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if (QRC_PROCS)
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set(PROCS ${QRC_PROCS})
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endif()
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set(THREADS 1)
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if (QRC_THREADS)
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set(THREADS ${QRC_THREADS})
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endif()
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set(BASE_NAME ${QRC_BASE_NAME})
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set(BASE_DIR ${QRC_BASE_DIR})
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set(PREFIX ${QRC_PREFIX})
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set(INPUT_FILE ${QRC_INPUT_FILE})
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set( TEST_ADDED FALSE )
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set( TEST_LABELS "")
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set( FULL_NAME "${BASE_NAME}-${PROCS}-${THREADS}" )
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message_verbose("Adding test ${FULL_NAME}")
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RUN_QMC_APP(${FULL_NAME} ${BASE_DIR} ${PROCS} ${THREADS} TEST_ADDED TEST_LABELS ${INPUT_FILE})
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if ( TEST_ADDED )
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set_property(TEST ${FULL_NAME} APPEND PROPERTY LABELS "QMCPACK")
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endif()
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if ( TEST_ADDED AND SHOULD_FAIL)
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set_property(TEST ${FULL_NAME} APPEND PROPERTY WILL_FAIL TRUE)
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endif()
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if ( TEST_ADDED AND NOT SHOULD_FAIL)
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# Derefence the list of scalar values by variable name
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set(SCALAR_VALUES "${${QRC_SCALAR_VALUES}}")
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list(LENGTH SCALAR_VALUES listlen)
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math(EXPR listlen2 "${listlen}-1")
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foreach(sv_idx RANGE 0 ${listlen2} 3)
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math(EXPR sv_idx_p1 "${sv_idx}+1")
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math(EXPR sv_idx_p2 "${sv_idx}+2")
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list(GET SCALAR_VALUES ${sv_idx} SCALAR_NAME)
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list(GET SCALAR_VALUES ${sv_idx_p1} SCALAR_VALUE)
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list(GET SCALAR_VALUES ${sv_idx_p2} SCALAR_ERROR)
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set(SERIES 0)
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if(QRC_SERIES)
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set(SERIES ${QRC_SERIES})
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set( TEST_NAME "${FULL_NAME}-${SERIES}-${SCALAR_NAME}" )
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else()
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set( TEST_NAME "${FULL_NAME}-${SCALAR_NAME}" )
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endif()
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set(CHECK_CMD ${CMAKE_SOURCE_DIR}/tests/scripts/check_scalars.py --ns 3 --series ${SERIES} -p ${PREFIX} -e 2 --name ${SCALAR_NAME} --ref-value ${SCALAR_VALUE} --ref-error ${SCALAR_ERROR})
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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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set_property( TEST ${TEST_NAME} APPEND PROPERTY LABELS "QMCPACK-checking-results" )
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set_property( TEST ${TEST_NAME} APPEND PROPERTY LABELS ${TEST_LABELS} )
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endforeach()
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endif()
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endfunction()
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function(SIMPLE_RUN_AND_CHECK base_name base_dir input_file procs threads check_script)
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@ -20,3 +20,4 @@ SUBDIRS("FeCO6_b3lyp_pyscf")
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SUBDIRS("CHN_ae")
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SUBDIRS("LiH_ae_MSD")
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SUBDIRS("He_ae")
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SUBDIRS("He_param")
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@ -0,0 +1,19 @@
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IF (NOT QMC_CUDA)
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LIST(APPEND HE_BSPLINE_PARAM jud_0 -0.121914 0.0014) # scalar name, value, error
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LIST(APPEND HE_BSPLINE_PARAM jud_1 0.069689 0.0015)
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LIST(APPEND HE_BSPLINE_PARAM jud_2 0.051412 0.00031)
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LIST(APPEND HE_BSPLINE_PARAM jud_3 0.000812 0.000038)
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QMC_RUN_AND_CHECK_CUSTOM_SCALAR(BASE_NAME He_param_grad
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BASE_DIR "${CMAKE_SOURCE_DIR}/tests/molecules/He_param"
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PREFIX He_param_grad.param
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INPUT_FILE He_param_grad.xml
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PROCS 1
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THREADS 16
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SERIES 0
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SCALAR_VALUES HE_BSPLINE_PARAM
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)
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ELSE()
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MESSAGE_VERBOSE("Skipping He_param tests because parameter output is not supported by CUDA build (QMC_CUDA=1)")
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ENDIF()
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@ -0,0 +1,97 @@
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<?xml version="1.0"?>
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<simulation>
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<project id="He_param_grad" series="0"/>
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<!-- Location of atoms -->
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<particleset name="ion0" size="1">
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<group name="He">
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<parameter name="charge">2</parameter>
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</group>
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<attrib name="position" datatype="posArray">
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0.0 0.0 0.0
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</attrib>
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</particleset>
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<!-- Randomly create electrons around the atomic position -->
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<particleset name="e" random="yes" randomsrc="ion0">
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<group name="u" size="1">
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<parameter name="charge">-1</parameter>
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</group>
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<group name="d" size="1">
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<parameter name="charge">-1</parameter>
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</group>
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</particleset>
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<!-- Trial wavefunction - use Slater determinant multiplied by a Jastrow factor -->
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<wavefunction name="psi0" target="e">
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<!-- Electron-electron Jastrow using B-splines -->
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<!-- For two electron system, only have up-down interaction -->
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<jastrow name="Jee" type="Two-Body" function="Bspline">
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<!-- 'rcut' is the cutoff (in atomic units) beyond which the jastrow factor is zero -->
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<!-- 'size' is the number of knots in the spline inside the interval [0, rcut].
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This should match the number of coefficients in the array -->
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<correlation rcut="10" size="4" speciesA="u" speciesB="d">
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<coefficients id="jud" type="Array">0.0 0.0 0.0 0.0</coefficients>
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</correlation>
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</jastrow>
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<determinantset type="MO" key="STO" transform="no" source="ion0">
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<!-- Use a single Slater Type Orbital (STO) for the basis. Cusp condition is correct. -->
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<basisset>
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<atomicBasisSet type="STO" elementType="He">
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<basisGroup rid="R0" n="1" l="0" m="0" type="Slater">
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<radfunc exponent="2.0"/>
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</basisGroup>
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</atomicBasisSet>
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</basisset>
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<slaterdeterminant>
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<determinant id="updet" spin="1" size="1">
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<coefficient id="updetC" type="Array" size="1">
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1.0
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</coefficient>
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</determinant>
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<determinant id="downdet" spin="-1" size="1">
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<coefficient id="downdetC" type="Array" size="1">
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1.0
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</coefficient>
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</determinant>
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</slaterdeterminant>
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</determinantset>
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</wavefunction>
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<!-- Hamiltonian - the energy of interactions between particles -->
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<hamiltonian name="h0" type="generic" target="e">
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<!-- Electon-electron -->
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<pairpot name="ElecElec" type="coulomb" source="e" target="e"/>
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<!-- Electon-ion -->
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<pairpot name="Coulomb" type="coulomb" source="ion0" target="e"/>
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<!-- Ion-ion (not needed for a single atom) -->
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<!--<constant name="IonIon" type="coulomb" source="ion0" target="ion0"/>-->
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</hamiltonian>
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<!-- QMC method(s) to run -->
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<loop max="10">
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<qmc method="opt_batch" move="pbyp" checkpoint="-1" gpu="no">
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<optimize method="test" output_param_file="yes"/>
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<parameter name="blocks"> 100 </parameter>
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<parameter name="warmupsteps"> 25 </parameter>
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<parameter name="steps"> 10 </parameter>
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<parameter name="substeps"> 20 </parameter>
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<parameter name="timestep"> 0.5 </parameter>
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<parameter name="samples"> 1000 </parameter>
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<parameter name="stepsbetweensamples"> 1 </parameter>
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<cost name="energy"> 1.0 </cost>
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<cost name="reweightedvariance"> 0.00 </cost>
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</qmc>
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</loop>
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</simulation>
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