mirror of https://github.com/QMCPACK/qmcpack.git
Add NiO benchmark files.
QMC_DATA_NIO_H5 should be set to a directory containing the *.h5 files for the tests to be active.
This commit is contained in:
Mark Dewing
parent
d526b55066
commit
59709d6f01
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@ -867,6 +867,8 @@ SUBDIRS(tests/converter)
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SUBDIRS(tests/system)
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SUBDIRS(examples)
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SUBDIRS(tests/performance)
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IF(QE_BIN)
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MESSAGE(STATUS "QE binary path ${QE_BIN}")
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SUBDIRS(tests/pw2qmcpack)
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@ -0,0 +1,60 @@
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# NiO benchmark tests
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# Input variables
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# QMC_DATA_NIO_H5 - location of the *.h5 files
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FUNCTION(ADD_NIO_TEST TEST_NAME TEST_DIR INPUT_FILE H5_FILE)
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SET (WDIR "${qmcpack_BINARY_DIR}/tests/performance/NiO/${TEST_DIR}")
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SET (SDIR "${CMAKE_SOURCE_DIR}/tests/performance/NiO/${TEST_DIR}")
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SET(QMC_APP "${qmcpack_BINARY_DIR}/bin/qmcpack")
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SET(PERF_ARGS "--enable-timers=fine")
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SET (PPDIR "${CMAKE_SOURCE_DIR}/tests/performance/NiO")
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EXECUTE_PROCESS(COMMAND ${CMAKE_COMMAND} -E copy_directory ${SDIR} ${WDIR})
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FILE(GLOB PP "${PPDIR}/*.xml")
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FOREACH(F IN LISTS PP)
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FILE(RELATIVE_PATH R ${PPDIR} ${F})
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EXECUTE_PROCESS(COMMAND ${CMAKE_COMMAND} -E create_symlink "${F}" ${WDIR}/${R})
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ENDFOREACH()
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EXECUTE_PROCESS(COMMAND ${CMAKE_COMMAND} -E create_symlink "${QMC_DATA_NIO_H5}/${H5_FILE}" "${WDIR}/${H5_FILE}")
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ADD_TEST(NAME ${TEST_NAME} COMMAND ${QMC_APP} ${PERF_ARGS} ${INPUT_FILE})
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SET_TESTS_PROPERTIES(${TEST_NAME} PROPERTIES LABELS "performance")
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SET_TESTS_PROPERTIES(${TEST_NAME} PROPERTIES WORKING_DIRECTORY "${WDIR}")
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SET_TESTS_PROPERTIES(${TEST_NAME} PROPERTIES ENVIRONMENT OMP_NUM_THREADS=1)
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ENDFUNCTION()
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IF (NOT QMC_DATA_NIO_H5)
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MESSAGE("QMC_DATA_NIO_h5 not set. NiO performance tests not added")
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ELSE()
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# Need some control to trim this list for time/memory for particular platforms
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SET(NIO_SIZES 8 16 32 64 128 256)
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IF (QMC_CUDA)
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SET(COMPUTE_TYPE gpu)
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ELSE()
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SET(COMPUTE_TYPE cpu)
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ENDIF()
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FOREACH(SIZE IN LISTS NIO_SIZES)
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SET(PERF_TEST NiO-cpu-S${SIZE}-${COMPUTE_TYPE})
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SET(TEST_DIR dmc-S${SIZE}-${COMPUTE_TYPE})
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SET(INPUT_FILE NiO-fcc-S${SIZE}-dmc.xml)
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SET(H5_FILE NiO-fcc-supertwist111-supershift000-S${SIZE}.h5)
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ADD_NIO_TEST(${PERF_TEST} ${TEST_DIR} ${INPUT_FILE} ${H5_FILE})
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ENDFOREACH()
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# Example with SIZE and COMPUTE_TYPE expanded
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#SET(PERF_TEST NiO-cpu-S8-dmc)
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#SET(TEST_DIR dmc-S8-cpu)
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#SET(INPUT_FILE NiO-fcc-S8-dmc.xml)
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#SET(H5_FILE NiO-fcc-supertwist111-supershift000-S8.h5)
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#ADD_NIO_TEST(${PERF_TEST} ${TEST_DIR} ${INPUT_FILE} ${H5_FILE})
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ENDIF()
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File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
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@ -0,0 +1,684 @@
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<?xml version="1.0"?>
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<simulation xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="http://www.mcc.uiuc.edu/qmc/schema/molecu.xsd">
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<project id="NiO-fcc-S128-dmc" series="1">
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<application name="qmcapp" role="molecu" class="serial" version="0.2">
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DMC for NiO-fcc-S128-tw0
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</application>
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</project>
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<random seed="49154"/>
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<qmcsystem>
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<simulationcell>
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<parameter name="lattice">
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31.5244 0 0
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0 31.5244 0
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0 0 31.5244
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</parameter>
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<parameter name="bconds">p p p </parameter>
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<parameter name="LR_dim_cutoff">15</parameter>
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</simulationcell>
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</qmcsystem>
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<particleset name="i" size="512">
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<group name="O">
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<parameter name="charge">6.000000</parameter>
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<parameter name="valence">6.000000</parameter>
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<parameter name="atomicnumber">8.000000</parameter>
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</group>
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<group name="Ni">
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<parameter name="charge">18</parameter>
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<parameter name="valence">18</parameter>
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<parameter name="atomicnumber">28</parameter>
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</group>
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|
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|
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|
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|
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0.875 0.625 0
|
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|
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0.625 0.875 0
|
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|
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|
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|
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|
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|
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|
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|
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0.375 0.625 0.25
|
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0.5 0.625 0.125
|
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0.625 0.625 0
|
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|
||||
0.625 0.125 0
|
||||
0 0.625 0.125
|
||||
0.125 0.625 0
|
||||
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|
||||
0.5 0 0.75
|
||||
0.625 0 0.625
|
||||
0.75 0 0.5
|
||||
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|
||||
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|
||||
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|
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||||
0.75 0.5 0
|
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|
||||
0 0.75 0.5
|
||||
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|
||||
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|
||||
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|
||||
0.5 0.75 0
|
||||
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|
||||
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|
||||
0.75 0.25 0.75
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0.5 0.375 0.875
|
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0.875 0.375 0.5
|
||||
0.375 0.5 0.875
|
||||
0.5 0.5 0.75
|
||||
0.625 0.5 0.625
|
||||
0.75 0.5 0.5
|
||||
0.875 0.5 0.375
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||||
0.25 0.625 0.875
|
||||
0.375 0.625 0.75
|
||||
0.5 0.625 0.625
|
||||
0.625 0.625 0.5
|
||||
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|
||||
0.875 0.625 0.25
|
||||
0.125 0.75 0.875
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||||
0.25 0.75 0.75
|
||||
0.375 0.75 0.625
|
||||
0.5 0.75 0.5
|
||||
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|
||||
0.75 0.75 0.25
|
||||
0.875 0.75 0.125
|
||||
0.125 0.875 0.75
|
||||
0.25 0.875 0.625
|
||||
0.375 0.875 0.5
|
||||
0.5 0.875 0.375
|
||||
0.625 0.875 0.25
|
||||
0.75 0.875 0.125
|
||||
0.875 0.875 0
|
||||
0.75 0 0
|
||||
0 0.75 0
|
||||
0.875 0 0.375
|
||||
0.875 0.125 0.25
|
||||
0.875 0.25 0.125
|
||||
0.875 0.375 0
|
||||
0 0.875 0.375
|
||||
0.125 0.875 0.25
|
||||
0.25 0.875 0.125
|
||||
0.375 0.875 0
|
||||
0.875 0 0.875
|
||||
0 0.875 0.875
|
||||
0.875 0.5 0.875
|
||||
0.75 0.625 0.875
|
||||
0.875 0.625 0.75
|
||||
0.625 0.75 0.875
|
||||
0.75 0.75 0.75
|
||||
0.875 0.75 0.625
|
||||
0.5 0.875 0.875
|
||||
0.625 0.875 0.75
|
||||
0.75 0.875 0.625
|
||||
0.875 0.875 0.5
|
||||
</attrib>
|
||||
<attrib name="ionid" datatype="stringArray">
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
</attrib>
|
||||
</particleset>
|
||||
<particleset name="e" random="yes" randomsrc="i">
|
||||
<group name="u" size="3072">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
<group name="d" size="3072">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="einspline" source="i" href="NiO-fcc-supertwist111-supershift000-S128.h5" tilematrix="2 -2 6 2 6 -2 2 -2 -2" twistnum="-1" gpu="yes" meshfactor="0.9" precision="single" twist="0 0 0">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="3072" ref="updet">
|
||||
<occupation mode="ground" spindataset="0">
|
||||
</occupation>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="3072" ref="downdet">
|
||||
<occupation mode="ground" spindataset="1">
|
||||
</occupation>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
|
||||
<correlation speciesA="u" speciesB="u" size="10" rcut="5.5727792532">
|
||||
<coefficients id="uu" type="Array"> 0.28622356 0.1947736865 0.1319544873 0.08893394669 0.05695575776 0.03565958405 0.0220695026 0.01296086466 0.006601006996 0.00278714433</coefficients>
|
||||
</correlation>
|
||||
<correlation speciesA="u" speciesB="d" size="10" rcut="5.5727792532">
|
||||
<coefficients id="ud" type="Array"> 0.3689309537 0.2226722029 0.1484296802 0.09617039126 0.0591878654 0.03660855878 0.02262411664 0.01322279598 0.006736329049 0.002871931038</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="i">
|
||||
<correlation elementType="O" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="O" type="Array"> -0.2249112633 -0.1847494689 -0.115481408 -0.04000122947 0.01731711068 0.05360131926 0.05983040879 0.03955999983 0.0173998007 0.005162164083</coefficients>
|
||||
</correlation>
|
||||
<correlation elementType="Ni" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="Ni" type="Array"> -1.64485534 -1.470658909 -1.078893976 -0.6878964509 -0.3907004509 -0.1962103494 -0.08512755539 -0.02752356864 -0.00401798318 0.0007665934444</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
</wavefunction>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot type="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml">
|
||||
<pseudo elementType="O" href="O.xml"/>
|
||||
<pseudo elementType="Ni" href="Ni.opt.xml"/>
|
||||
</pairpot>
|
||||
<constant name="IonIon" type="coulomb" source="i" target="i"/>
|
||||
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
||||
<estimator name="KEcorr" type="chiesa" source="e" psi="psi0"/>
|
||||
</hamiltonian>
|
||||
|
||||
|
||||
<qmc method="vmc" move="pbyp" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<parameter name="walkers"> 1 </parameter>
|
||||
<parameter name="stepsbetweensamples"> 1 </parameter>
|
||||
<parameter name="warmupSteps"> 5 </parameter>
|
||||
<parameter name="substeps"> 5 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 2 </parameter>
|
||||
<parameter name="timestep"> 1.0 </parameter>
|
||||
<parameter name="usedrift"> no </parameter>
|
||||
</qmc>
|
||||
<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<!--parameter name="targetwalkers"> 32000 </parameter-->
|
||||
<!--parameter name="max_walkers"> 0 </parameter-->
|
||||
<parameter name="reconfiguration"> yes </parameter>
|
||||
<parameter name="warmupSteps"> 250 </parameter>
|
||||
<parameter name="timestep"> 0.001 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 5 </parameter>
|
||||
<parameter name="nonlocalmoves"> yes </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -0,0 +1,685 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="http://www.mcc.uiuc.edu/qmc/schema/molecu.xsd">
|
||||
<project id="NiO-fcc-S128-dmc" series="1">
|
||||
<application name="qmcapp" role="molecu" class="serial" version="0.2">
|
||||
DMC for NiO-fcc-S128-tw0
|
||||
</application>
|
||||
</project>
|
||||
|
||||
<random seed="49154"/>
|
||||
<qmcsystem>
|
||||
<simulationcell>
|
||||
<parameter name="lattice">
|
||||
31.5244 0 0
|
||||
0 31.5244 0
|
||||
0 0 31.5244
|
||||
</parameter>
|
||||
<parameter name="bconds">p p p </parameter>
|
||||
<parameter name="LR_dim_cutoff">15</parameter>
|
||||
</simulationcell>
|
||||
</qmcsystem>
|
||||
<particleset name="i" size="512">
|
||||
<group name="O">
|
||||
<parameter name="charge">6.000000</parameter>
|
||||
<parameter name="valence">6.000000</parameter>
|
||||
<parameter name="atomicnumber">8.000000</parameter>
|
||||
</group>
|
||||
<group name="Ni">
|
||||
<parameter name="charge">18</parameter>
|
||||
<parameter name="valence">18</parameter>
|
||||
<parameter name="atomicnumber">28</parameter>
|
||||
</group>
|
||||
<attrib name="position" datatype="posArray" condition="1">
|
||||
0.125 0.125 0.125
|
||||
0 0 0.375
|
||||
0.125 0 0.25
|
||||
0.25 0 0.125
|
||||
0 0.125 0.25
|
||||
0.25 0.125 0
|
||||
0 0.25 0.125
|
||||
0.125 0.25 0
|
||||
0.125 0.125 0.625
|
||||
0.25 0.125 0.5
|
||||
0.375 0.125 0.375
|
||||
0.125 0.25 0.5
|
||||
0.25 0.25 0.375
|
||||
0.375 0.25 0.25
|
||||
0.125 0.375 0.375
|
||||
0.25 0.375 0.25
|
||||
0.375 0.375 0.125
|
||||
0.375 0 0
|
||||
0 0.375 0
|
||||
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|
||||
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|
||||
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|
||||
0.375 0 0.5
|
||||
0.5 0 0.375
|
||||
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|
||||
0.5 0.125 0.25
|
||||
0 0.25 0.625
|
||||
0.5 0.25 0.125
|
||||
0 0.375 0.5
|
||||
0.5 0.375 0
|
||||
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|
||||
0.125 0.5 0.25
|
||||
0.25 0.5 0.125
|
||||
0.375 0.5 0
|
||||
0.375 0.125 0.875
|
||||
0.5 0.125 0.75
|
||||
0.625 0.125 0.625
|
||||
0.25 0.25 0.875
|
||||
0.375 0.25 0.75
|
||||
0.5 0.25 0.625
|
||||
0.625 0.25 0.5
|
||||
0.125 0.375 0.875
|
||||
0.25 0.375 0.75
|
||||
0.375 0.375 0.625
|
||||
0.5 0.375 0.5
|
||||
0.625 0.375 0.375
|
||||
0.125 0.5 0.75
|
||||
0.25 0.5 0.625
|
||||
0.375 0.5 0.5
|
||||
0.5 0.5 0.375
|
||||
0.625 0.5 0.25
|
||||
0.125 0.625 0.625
|
||||
0.25 0.625 0.5
|
||||
0.375 0.625 0.375
|
||||
0.5 0.625 0.25
|
||||
0.625 0.625 0.125
|
||||
0.625 0 0.25
|
||||
0.625 0.125 0.125
|
||||
0.625 0.25 0
|
||||
0 0.625 0.25
|
||||
0.125 0.625 0.125
|
||||
0.25 0.625 0
|
||||
0.5 0 0.875
|
||||
0.625 0 0.75
|
||||
0.75 0 0.625
|
||||
0.75 0.125 0.5
|
||||
0.75 0.25 0.375
|
||||
0.75 0.375 0.25
|
||||
0 0.5 0.875
|
||||
0.75 0.5 0.125
|
||||
0 0.625 0.75
|
||||
0.75 0.625 0
|
||||
0 0.75 0.625
|
||||
0.125 0.75 0.5
|
||||
0.25 0.75 0.375
|
||||
0.375 0.75 0.25
|
||||
0.5 0.75 0.125
|
||||
0.625 0.75 0
|
||||
0.875 0.125 0.875
|
||||
0.75 0.25 0.875
|
||||
0.875 0.25 0.75
|
||||
0.625 0.375 0.875
|
||||
0.75 0.375 0.75
|
||||
0.875 0.375 0.625
|
||||
0.5 0.5 0.875
|
||||
0.625 0.5 0.75
|
||||
0.75 0.5 0.625
|
||||
0.875 0.5 0.5
|
||||
0.375 0.625 0.875
|
||||
0.5 0.625 0.75
|
||||
0.625 0.625 0.625
|
||||
0.75 0.625 0.5
|
||||
0.875 0.625 0.375
|
||||
0.25 0.75 0.875
|
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|
||||
<attrib name="ionid" datatype="stringArray">
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
</attrib>
|
||||
</particleset>
|
||||
<particleset name="e" random="yes" randomsrc="i">
|
||||
<group name="u" size="3072">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
<group name="d" size="3072">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="einspline" source="i" href="NiO-fcc-supertwist111-supershift000-S128.h5" tilematrix="2 -2 6 2 6 -2 2 -2 -2" twistnum="-1" gpu="yes" meshfactor="0.9" precision="single" twist="0 0 0">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="3072" ref="updet">
|
||||
<occupation mode="ground" spindataset="0">
|
||||
</occupation>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="3072" ref="downdet">
|
||||
<occupation mode="ground" spindataset="1">
|
||||
</occupation>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
|
||||
<correlation speciesA="u" speciesB="u" size="10" rcut="5.5727792532">
|
||||
<coefficients id="uu" type="Array"> 0.28622356 0.1947736865 0.1319544873 0.08893394669 0.05695575776 0.03565958405 0.0220695026 0.01296086466 0.006601006996 0.00278714433</coefficients>
|
||||
</correlation>
|
||||
<correlation speciesA="u" speciesB="d" size="10" rcut="5.5727792532">
|
||||
<coefficients id="ud" type="Array"> 0.3689309537 0.2226722029 0.1484296802 0.09617039126 0.0591878654 0.03660855878 0.02262411664 0.01322279598 0.006736329049 0.002871931038</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="i">
|
||||
<correlation elementType="O" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="O" type="Array"> -0.2249112633 -0.1847494689 -0.115481408 -0.04000122947 0.01731711068 0.05360131926 0.05983040879 0.03955999983 0.0173998007 0.005162164083</coefficients>
|
||||
</correlation>
|
||||
<correlation elementType="Ni" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="Ni" type="Array"> -1.64485534 -1.470658909 -1.078893976 -0.6878964509 -0.3907004509 -0.1962103494 -0.08512755539 -0.02752356864 -0.00401798318 0.0007665934444</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
</wavefunction>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot type="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml">
|
||||
<pseudo elementType="O" href="O.xml"/>
|
||||
<pseudo elementType="Ni" href="Ni.opt.xml"/>
|
||||
</pairpot>
|
||||
<constant name="IonIon" type="coulomb" source="i" target="i"/>
|
||||
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
||||
<estimator name="KEcorr" type="chiesa" source="e" psi="psi0"/>
|
||||
</hamiltonian>
|
||||
|
||||
|
||||
<qmc method="vmc" move="pbyp" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<parameter name="walkers"> 32 </parameter>
|
||||
<parameter name="stepsbetweensamples"> 1 </parameter>
|
||||
<parameter name="warmupSteps"> 5 </parameter>
|
||||
<parameter name="substeps"> 5 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 2 </parameter>
|
||||
<parameter name="timestep"> 1.0 </parameter>
|
||||
<parameter name="usedrift"> no </parameter>
|
||||
</qmc>
|
||||
<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<parameter name="walkers"> 32 </parameter>
|
||||
<!--parameter name="targetwalkers"> 32000 </parameter-->
|
||||
<!--parameter name="max_walkers"> 0 </parameter-->
|
||||
<parameter name="reconfiguration"> yes </parameter>
|
||||
<parameter name="warmupSteps"> 250 </parameter>
|
||||
<parameter name="timestep"> 0.001 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 5 </parameter>
|
||||
<parameter name="nonlocalmoves"> yes </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -0,0 +1,180 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="http://www.mcc.uiuc.edu/qmc/schema/molecu.xsd">
|
||||
<project id="NiO-fcc-S16-dmc" series="1">
|
||||
<application name="qmcapp" role="molecu" class="serial" version="0.2">
|
||||
DMC for NiO-fcc-S16-tw0
|
||||
</application>
|
||||
</project>
|
||||
|
||||
<random seed="49154"/>
|
||||
<qmcsystem>
|
||||
<simulationcell>
|
||||
<parameter name="lattice">
|
||||
15.7622 0 0
|
||||
0 15.7622 0
|
||||
0 0 15.7622
|
||||
</parameter>
|
||||
<parameter name="bconds">p p p </parameter>
|
||||
<parameter name="LR_dim_cutoff">15</parameter>
|
||||
</simulationcell>
|
||||
</qmcsystem>
|
||||
<particleset name="i" size="64">
|
||||
<group name="O">
|
||||
<parameter name="charge">6.000000</parameter>
|
||||
<parameter name="valence">6.000000</parameter>
|
||||
<parameter name="atomicnumber">8.000000</parameter>
|
||||
</group>
|
||||
<group name="Ni">
|
||||
<parameter name="charge">18</parameter>
|
||||
<parameter name="valence">18</parameter>
|
||||
<parameter name="atomicnumber">28</parameter>
|
||||
</group>
|
||||
<attrib name="position" datatype="posArray" condition="1">
|
||||
0.25 0.25 0.25
|
||||
0 0 0.75
|
||||
0.25 0 0.5
|
||||
0.5 0 0.25
|
||||
0 0.25 0.5
|
||||
0.5 0.25 0
|
||||
0 0.5 0.25
|
||||
0.25 0.5 0
|
||||
0.75 0.25 0.75
|
||||
0.5 0.5 0.75
|
||||
0.75 0.5 0.5
|
||||
0.25 0.75 0.75
|
||||
0.5 0.75 0.5
|
||||
0.75 0.75 0.25
|
||||
0.75 0 0
|
||||
0 0.75 0
|
||||
0 0 0.25
|
||||
0.25 0 0
|
||||
0 0.25 0
|
||||
0.25 0.25 0.75
|
||||
0.5 0.25 0.5
|
||||
0.75 0.25 0.25
|
||||
0.25 0.5 0.5
|
||||
0.5 0.5 0.25
|
||||
0.75 0.5 0
|
||||
0.25 0.75 0.25
|
||||
0.5 0.75 0
|
||||
0.5 0 0.75
|
||||
0.75 0 0.5
|
||||
0 0.5 0.75
|
||||
0 0.75 0.5
|
||||
0.75 0.75 0.75
|
||||
0 0 0
|
||||
0.25 0 0.75
|
||||
0.5 0 0.5
|
||||
0 0.25 0.75
|
||||
0.25 0.25 0.5
|
||||
0.5 0.25 0.25
|
||||
0 0.5 0.5
|
||||
0.25 0.5 0.25
|
||||
0.5 0.5 0
|
||||
0.75 0 0.25
|
||||
0.75 0.25 0
|
||||
0 0.75 0.25
|
||||
0.25 0.75 0
|
||||
0.75 0.5 0.75
|
||||
0.5 0.75 0.75
|
||||
0.75 0.75 0.5
|
||||
0.25 0.25 0
|
||||
0 0 0.5
|
||||
0.25 0 0.25
|
||||
0.5 0 0
|
||||
0 0.25 0.25
|
||||
0 0.5 0
|
||||
0.5 0.25 0.75
|
||||
0.75 0.25 0.5
|
||||
0.25 0.5 0.75
|
||||
0.5 0.5 0.5
|
||||
0.75 0.5 0.25
|
||||
0.25 0.75 0.5
|
||||
0.5 0.75 0.25
|
||||
0.75 0.75 0
|
||||
0.75 0 0.75
|
||||
0 0.75 0.75
|
||||
</attrib>
|
||||
<attrib name="ionid" datatype="stringArray">
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
</attrib>
|
||||
</particleset>
|
||||
<particleset name="e" random="yes" randomsrc="i">
|
||||
<group name="u" size="384">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
<group name="d" size="384">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="einspline" source="i" href="NiO-fcc-supertwist111-supershift000-S16.h5" tilematrix="1 -1 3 1 3 -1 1 -1 -1" twistnum="-1" gpu="yes" meshfactor="0.9" precision="single" twist="0 0 0">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="384" ref="updet">
|
||||
<occupation mode="ground" spindataset="0">
|
||||
</occupation>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="384" ref="downdet">
|
||||
<occupation mode="ground" spindataset="1">
|
||||
</occupation>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
|
||||
<correlation speciesA="u" speciesB="u" size="10" rcut="5.5727792532">
|
||||
<coefficients id="uu" type="Array"> 0.28622356 0.1947736865 0.1319544873 0.08893394669 0.05695575776 0.03565958405 0.0220695026 0.01296086466 0.006601006996 0.00278714433</coefficients>
|
||||
</correlation>
|
||||
<correlation speciesA="u" speciesB="d" size="10" rcut="5.5727792532">
|
||||
<coefficients id="ud" type="Array"> 0.3689309537 0.2226722029 0.1484296802 0.09617039126 0.0591878654 0.03660855878 0.02262411664 0.01322279598 0.006736329049 0.002871931038</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="i">
|
||||
<correlation elementType="O" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="O" type="Array"> -0.2249112633 -0.1847494689 -0.115481408 -0.04000122947 0.01731711068 0.05360131926 0.05983040879 0.03955999983 0.0173998007 0.005162164083</coefficients>
|
||||
</correlation>
|
||||
<correlation elementType="Ni" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="Ni" type="Array"> -1.64485534 -1.470658909 -1.078893976 -0.6878964509 -0.3907004509 -0.1962103494 -0.08512755539 -0.02752356864 -0.00401798318 0.0007665934444</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
</wavefunction>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot type="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml">
|
||||
<pseudo elementType="Ni" href="Ni.opt.xml"/>
|
||||
<pseudo elementType="O" href="O.xml"/>
|
||||
</pairpot>
|
||||
<constant name="IonIon" type="coulomb" source="i" target="i"/>
|
||||
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
||||
<estimator name="KEcorr" type="chiesa" source="e" psi="psi0"/>
|
||||
</hamiltonian>
|
||||
|
||||
|
||||
<qmc method="vmc" move="pbyp" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<parameter name="walkers"> 1 </parameter>
|
||||
<parameter name="stepsbetweensamples"> 1 </parameter>
|
||||
<parameter name="warmupSteps"> 5 </parameter>
|
||||
<parameter name="substeps"> 5 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 2 </parameter>
|
||||
<parameter name="timestep"> 1.0 </parameter>
|
||||
<parameter name="usedrift"> no </parameter>
|
||||
</qmc>
|
||||
<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<!--parameter name="targetwalkers"> 32000 </parameter-->
|
||||
<!--parameter name="max_walkers"> 0 </parameter-->
|
||||
<parameter name="reconfiguration"> yes </parameter>
|
||||
<parameter name="warmupSteps"> 250 </parameter>
|
||||
<parameter name="timestep"> 0.001 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 5 </parameter>
|
||||
<parameter name="nonlocalmoves"> yes </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -0,0 +1,181 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="http://www.mcc.uiuc.edu/qmc/schema/molecu.xsd">
|
||||
<project id="NiO-fcc-S16-dmc" series="1">
|
||||
<application name="qmcapp" role="molecu" class="serial" version="0.2">
|
||||
DMC for NiO-fcc-S16-tw0
|
||||
</application>
|
||||
</project>
|
||||
|
||||
<random seed="49154"/>
|
||||
<qmcsystem>
|
||||
<simulationcell>
|
||||
<parameter name="lattice">
|
||||
15.7622 0 0
|
||||
0 15.7622 0
|
||||
0 0 15.7622
|
||||
</parameter>
|
||||
<parameter name="bconds">p p p </parameter>
|
||||
<parameter name="LR_dim_cutoff">15</parameter>
|
||||
</simulationcell>
|
||||
</qmcsystem>
|
||||
<particleset name="i" size="64">
|
||||
<group name="O">
|
||||
<parameter name="charge">6.000000</parameter>
|
||||
<parameter name="valence">6.000000</parameter>
|
||||
<parameter name="atomicnumber">8.000000</parameter>
|
||||
</group>
|
||||
<group name="Ni">
|
||||
<parameter name="charge">18</parameter>
|
||||
<parameter name="valence">18</parameter>
|
||||
<parameter name="atomicnumber">28</parameter>
|
||||
</group>
|
||||
<attrib name="position" datatype="posArray" condition="1">
|
||||
0.25 0.25 0.25
|
||||
0 0 0.75
|
||||
0.25 0 0.5
|
||||
0.5 0 0.25
|
||||
0 0.25 0.5
|
||||
0.5 0.25 0
|
||||
0 0.5 0.25
|
||||
0.25 0.5 0
|
||||
0.75 0.25 0.75
|
||||
0.5 0.5 0.75
|
||||
0.75 0.5 0.5
|
||||
0.25 0.75 0.75
|
||||
0.5 0.75 0.5
|
||||
0.75 0.75 0.25
|
||||
0.75 0 0
|
||||
0 0.75 0
|
||||
0 0 0.25
|
||||
0.25 0 0
|
||||
0 0.25 0
|
||||
0.25 0.25 0.75
|
||||
0.5 0.25 0.5
|
||||
0.75 0.25 0.25
|
||||
0.25 0.5 0.5
|
||||
0.5 0.5 0.25
|
||||
0.75 0.5 0
|
||||
0.25 0.75 0.25
|
||||
0.5 0.75 0
|
||||
0.5 0 0.75
|
||||
0.75 0 0.5
|
||||
0 0.5 0.75
|
||||
0 0.75 0.5
|
||||
0.75 0.75 0.75
|
||||
0 0 0
|
||||
0.25 0 0.75
|
||||
0.5 0 0.5
|
||||
0 0.25 0.75
|
||||
0.25 0.25 0.5
|
||||
0.5 0.25 0.25
|
||||
0 0.5 0.5
|
||||
0.25 0.5 0.25
|
||||
0.5 0.5 0
|
||||
0.75 0 0.25
|
||||
0.75 0.25 0
|
||||
0 0.75 0.25
|
||||
0.25 0.75 0
|
||||
0.75 0.5 0.75
|
||||
0.5 0.75 0.75
|
||||
0.75 0.75 0.5
|
||||
0.25 0.25 0
|
||||
0 0 0.5
|
||||
0.25 0 0.25
|
||||
0.5 0 0
|
||||
0 0.25 0.25
|
||||
0 0.5 0
|
||||
0.5 0.25 0.75
|
||||
0.75 0.25 0.5
|
||||
0.25 0.5 0.75
|
||||
0.5 0.5 0.5
|
||||
0.75 0.5 0.25
|
||||
0.25 0.75 0.5
|
||||
0.5 0.75 0.25
|
||||
0.75 0.75 0
|
||||
0.75 0 0.75
|
||||
0 0.75 0.75
|
||||
</attrib>
|
||||
<attrib name="ionid" datatype="stringArray">
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
</attrib>
|
||||
</particleset>
|
||||
<particleset name="e" random="yes" randomsrc="i">
|
||||
<group name="u" size="384">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
<group name="d" size="384">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="einspline" source="i" href="NiO-fcc-supertwist111-supershift000-S16.h5" tilematrix="1 -1 3 1 3 -1 1 -1 -1" twistnum="-1" gpu="yes" meshfactor="0.9" precision="single" twist="0 0 0">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="384" ref="updet">
|
||||
<occupation mode="ground" spindataset="0">
|
||||
</occupation>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="384" ref="downdet">
|
||||
<occupation mode="ground" spindataset="1">
|
||||
</occupation>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
|
||||
<correlation speciesA="u" speciesB="u" size="10" rcut="5.5727792532">
|
||||
<coefficients id="uu" type="Array"> 0.28622356 0.1947736865 0.1319544873 0.08893394669 0.05695575776 0.03565958405 0.0220695026 0.01296086466 0.006601006996 0.00278714433</coefficients>
|
||||
</correlation>
|
||||
<correlation speciesA="u" speciesB="d" size="10" rcut="5.5727792532">
|
||||
<coefficients id="ud" type="Array"> 0.3689309537 0.2226722029 0.1484296802 0.09617039126 0.0591878654 0.03660855878 0.02262411664 0.01322279598 0.006736329049 0.002871931038</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="i">
|
||||
<correlation elementType="O" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="O" type="Array"> -0.2249112633 -0.1847494689 -0.115481408 -0.04000122947 0.01731711068 0.05360131926 0.05983040879 0.03955999983 0.0173998007 0.005162164083</coefficients>
|
||||
</correlation>
|
||||
<correlation elementType="Ni" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="Ni" type="Array"> -1.64485534 -1.470658909 -1.078893976 -0.6878964509 -0.3907004509 -0.1962103494 -0.08512755539 -0.02752356864 -0.00401798318 0.0007665934444</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
</wavefunction>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot type="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml">
|
||||
<pseudo elementType="Ni" href="Ni.opt.xml"/>
|
||||
<pseudo elementType="O" href="O.xml"/>
|
||||
</pairpot>
|
||||
<constant name="IonIon" type="coulomb" source="i" target="i"/>
|
||||
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
||||
<estimator name="KEcorr" type="chiesa" source="e" psi="psi0"/>
|
||||
</hamiltonian>
|
||||
|
||||
|
||||
<qmc method="vmc" move="pbyp" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<parameter name="walkers"> 32 </parameter>
|
||||
<parameter name="stepsbetweensamples"> 1 </parameter>
|
||||
<parameter name="warmupSteps"> 5 </parameter>
|
||||
<parameter name="substeps"> 5 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 2 </parameter>
|
||||
<parameter name="timestep"> 1.0 </parameter>
|
||||
<parameter name="usedrift"> no </parameter>
|
||||
</qmc>
|
||||
<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<parameter name="walkers"> 32 </parameter>
|
||||
<!--parameter name="targetwalkers"> 32000 </parameter-->
|
||||
<!--parameter name="max_walkers"> 0 </parameter-->
|
||||
<parameter name="reconfiguration"> yes </parameter>
|
||||
<parameter name="warmupSteps"> 250 </parameter>
|
||||
<parameter name="timestep"> 0.001 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 5 </parameter>
|
||||
<parameter name="nonlocalmoves"> yes </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,252 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="http://www.mcc.uiuc.edu/qmc/schema/molecu.xsd">
|
||||
<project id="NiO-fcc-S32-dmc" series="1">
|
||||
<application name="qmcapp" role="molecu" class="serial" version="0.2">
|
||||
DMC for NiO-fcc-S32-tw0
|
||||
</application>
|
||||
</project>
|
||||
|
||||
<random seed="49154"/>
|
||||
<qmcsystem>
|
||||
<simulationcell>
|
||||
<parameter name="lattice">
|
||||
11.82165 3.94055 15.7622
|
||||
11.82165 3.94055 -15.7622
|
||||
-3.94055 19.70275 0
|
||||
</parameter>
|
||||
<parameter name="bconds">p p p </parameter>
|
||||
<parameter name="LR_dim_cutoff">15</parameter>
|
||||
</simulationcell>
|
||||
</qmcsystem>
|
||||
<particleset name="i" size="128">
|
||||
<group name="O">
|
||||
<parameter name="charge">6.000000</parameter>
|
||||
<parameter name="valence">6.000000</parameter>
|
||||
<parameter name="atomicnumber">8.000000</parameter>
|
||||
</group>
|
||||
<group name="Ni">
|
||||
<parameter name="charge">18</parameter>
|
||||
<parameter name="valence">18</parameter>
|
||||
<parameter name="atomicnumber">28</parameter>
|
||||
</group>
|
||||
<attrib name="position" datatype="posArray" condition="1">
|
||||
0.3125 0.0625 0.125
|
||||
0.34375 0.34375 0.0625
|
||||
0.21875 0.21875 0.3125
|
||||
0.25 0.5 0.25
|
||||
0.875 0.125 0
|
||||
0.75 0 0.25
|
||||
0.78125 0.28125 0.1875
|
||||
0.65625 0.15625 0.4375
|
||||
0.6875 0.4375 0.375
|
||||
0.375 0.625 0
|
||||
0.28125 0.78125 0.1875
|
||||
0.09375 0.09375 0.5625
|
||||
0.125 0.375 0.5
|
||||
0.15625 0.65625 0.4375
|
||||
0.1875 0.9375 0.375
|
||||
0.8125 0.5625 0.125
|
||||
0.71875 0.71875 0.3125
|
||||
0.53125 0.0312500000000001 0.6875
|
||||
0.5625 0.3125 0.625
|
||||
0.59375 0.59375 0.5625
|
||||
0.625 0.875 0.5
|
||||
0 0.25 0.75
|
||||
0.03125 0.53125 0.6875
|
||||
0.0624999999999999 0.8125 0.625
|
||||
0.84375 0.84375 0.0625
|
||||
0.4375 0.1875 0.875
|
||||
0.46875 0.46875 0.8125
|
||||
0.5 0.75 0.75
|
||||
0.90625 0.40625 0.9375
|
||||
0.9375 0.6875 0.875
|
||||
0.96875 0.96875 0.8125
|
||||
0.40625 0.90625 0.9375
|
||||
0.0625 0.3125 0.125
|
||||
0.03125 0.03125 0.1875
|
||||
0.09375 0.59375 0.0625
|
||||
0 0.75 0.25
|
||||
0.59375 0.09375 0.0625
|
||||
0.625 0.375 0
|
||||
0.5 0.25 0.25
|
||||
0.53125 0.53125 0.1875
|
||||
0.375 0.125 0.5
|
||||
0.40625 0.40625 0.4375
|
||||
0.4375 0.6875 0.375
|
||||
0.125 0.875 0
|
||||
0.5625 0.8125 0.125
|
||||
0.46875 0.96875 0.3125
|
||||
0.25 0 0.75
|
||||
0.28125 0.28125 0.6875
|
||||
0.3125 0.5625 0.625
|
||||
0.34375 0.84375 0.5625
|
||||
0.9375 0.1875 0.375
|
||||
0.96875 0.46875 0.3125
|
||||
0.8125 0.0625 0.625
|
||||
0.84375 0.34375 0.5625
|
||||
0.875 0.625 0.5
|
||||
0.90625 0.90625 0.4375
|
||||
0.71875 0.21875 0.8125
|
||||
0.75 0.5 0.75
|
||||
0.78125 0.78125 0.6875
|
||||
0.15625 0.15625 0.9375
|
||||
0.1875 0.4375 0.875
|
||||
0.21875 0.71875 0.8125
|
||||
0.65625 0.65625 0.9375
|
||||
0.6875 0.9375 0.875
|
||||
0 0 0
|
||||
0.46875 0.21875 0.0625
|
||||
0.34375 0.09375 0.3125
|
||||
0.375 0.375 0.25
|
||||
0.5 0.5 0
|
||||
0.40625 0.65625 0.1875
|
||||
0.25 0.25 0.5
|
||||
0.28125 0.53125 0.4375
|
||||
0.3125 0.8125 0.375
|
||||
0.90625 0.15625 0.1875
|
||||
0.9375 0.4375 0.125
|
||||
0.78125 0.0312500000000001 0.4375
|
||||
0.8125 0.3125 0.375
|
||||
0.84375 0.59375 0.3125
|
||||
0.6875 0.1875 0.625
|
||||
0.71875 0.46875 0.5625
|
||||
0.75 0.75 0.5
|
||||
0.4375 0.9375 0.125
|
||||
0.125 0.125 0.75
|
||||
0.15625 0.40625 0.6875
|
||||
0.1875 0.6875 0.625
|
||||
0.21875 0.96875 0.5625
|
||||
0.96875 0.71875 0.0625
|
||||
0.875 0.875 0.25
|
||||
0.5625 0.0625000000000001 0.875
|
||||
0.59375 0.34375 0.8125
|
||||
0.625 0.625 0.75
|
||||
0.65625 0.90625 0.6875
|
||||
0.03125 0.28125 0.9375
|
||||
0.0625 0.5625 0.875
|
||||
0.0937499999999999 0.84375 0.8125
|
||||
0.53125 0.78125 0.9375
|
||||
0.1875 0.1875 0.125
|
||||
0.21875 0.46875 0.0625
|
||||
0.0625 0.0625 0.375
|
||||
0.09375 0.34375 0.3125
|
||||
0.125 0.625 0.25
|
||||
0.75 0.25 0
|
||||
0.625 0.125 0.25
|
||||
0.65625 0.40625 0.1875
|
||||
0.5 0 0.5
|
||||
0.53125 0.28125 0.4375
|
||||
0.5625 0.5625 0.375
|
||||
0.25 0.75 0
|
||||
0.15625 0.90625 0.1875
|
||||
0 0.5 0.5
|
||||
0.0312499999999999 0.78125 0.4375
|
||||
0.6875 0.6875 0.125
|
||||
0.59375 0.84375 0.3125
|
||||
0.40625 0.15625 0.6875
|
||||
0.4375 0.4375 0.625
|
||||
0.46875 0.71875 0.5625
|
||||
0.96875 0.21875 0.5625
|
||||
0.84375 0.09375 0.8125
|
||||
0.875 0.375 0.75
|
||||
0.90625 0.65625 0.6875
|
||||
0.9375 0.9375 0.625
|
||||
0.71875 0.96875 0.0625000000000001
|
||||
0.28125 0.0312499999999999 0.9375
|
||||
0.3125 0.3125 0.875
|
||||
0.34375 0.59375 0.8125
|
||||
0.375 0.875 0.75
|
||||
0.78125 0.53125 0.9375
|
||||
0.8125 0.8125 0.875
|
||||
</attrib>
|
||||
<attrib name="ionid" datatype="stringArray">
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
</attrib>
|
||||
</particleset>
|
||||
<particleset name="e" random="yes" randomsrc="i">
|
||||
<group name="u" size="768">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
<group name="d" size="768">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="einspline" source="i" href="NiO-fcc-supertwist111-supershift000-S32.h5" tilematrix="2 -1 1 0 1 3 1 4 -2" twistnum="-1" gpu="yes" meshfactor="0.9" precision="single" twist="0 0 0">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="768" ref="updet">
|
||||
<occupation mode="ground" spindataset="0">
|
||||
</occupation>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="768" ref="downdet">
|
||||
<occupation mode="ground" spindataset="1">
|
||||
</occupation>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
|
||||
<correlation speciesA="u" speciesB="u" size="10" rcut="5.5727792532">
|
||||
<coefficients id="uu" type="Array"> 0.28622356 0.1947736865 0.1319544873 0.08893394669 0.05695575776 0.03565958405 0.0220695026 0.01296086466 0.006601006996 0.00278714433</coefficients>
|
||||
</correlation>
|
||||
<correlation speciesA="u" speciesB="d" size="10" rcut="5.5727792532">
|
||||
<coefficients id="ud" type="Array"> 0.3689309537 0.2226722029 0.1484296802 0.09617039126 0.0591878654 0.03660855878 0.02262411664 0.01322279598 0.006736329049 0.002871931038</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="i">
|
||||
<correlation elementType="O" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="O" type="Array"> -0.2249112633 -0.1847494689 -0.115481408 -0.04000122947 0.01731711068 0.05360131926 0.05983040879 0.03955999983 0.0173998007 0.005162164083</coefficients>
|
||||
</correlation>
|
||||
<correlation elementType="Ni" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="Ni" type="Array"> -1.64485534 -1.470658909 -1.078893976 -0.6878964509 -0.3907004509 -0.1962103494 -0.08512755539 -0.02752356864 -0.00401798318 0.0007665934444</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
</wavefunction>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot type="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml">
|
||||
<pseudo elementType="O" href="O.xml"/>
|
||||
<pseudo elementType="Ni" href="Ni.opt.xml"/>
|
||||
</pairpot>
|
||||
<constant name="IonIon" type="coulomb" source="i" target="i"/>
|
||||
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
||||
<estimator name="KEcorr" type="chiesa" source="e" psi="psi0"/>
|
||||
</hamiltonian>
|
||||
|
||||
|
||||
<qmc method="vmc" move="pbyp" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<parameter name="walkers"> 1 </parameter>
|
||||
<parameter name="stepsbetweensamples"> 1 </parameter>
|
||||
<parameter name="warmupSteps"> 5 </parameter>
|
||||
<parameter name="substeps"> 5 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 2 </parameter>
|
||||
<parameter name="timestep"> 1.0 </parameter>
|
||||
<parameter name="usedrift"> no </parameter>
|
||||
</qmc>
|
||||
<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<!--parameter name="targetwalkers"> 32000 </parameter-->
|
||||
<!--parameter name="max_walkers"> 0 </parameter-->
|
||||
<parameter name="reconfiguration"> yes </parameter>
|
||||
<parameter name="warmupSteps"> 250 </parameter>
|
||||
<parameter name="timestep"> 0.001 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 5 </parameter>
|
||||
<parameter name="nonlocalmoves"> yes </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -0,0 +1,253 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="http://www.mcc.uiuc.edu/qmc/schema/molecu.xsd">
|
||||
<project id="NiO-fcc-S32-dmc" series="1">
|
||||
<application name="qmcapp" role="molecu" class="serial" version="0.2">
|
||||
DMC for NiO-fcc-S32-tw0
|
||||
</application>
|
||||
</project>
|
||||
|
||||
<random seed="49154"/>
|
||||
<qmcsystem>
|
||||
<simulationcell>
|
||||
<parameter name="lattice">
|
||||
11.82165 3.94055 15.7622
|
||||
11.82165 3.94055 -15.7622
|
||||
-3.94055 19.70275 0
|
||||
</parameter>
|
||||
<parameter name="bconds">p p p </parameter>
|
||||
<parameter name="LR_dim_cutoff">15</parameter>
|
||||
</simulationcell>
|
||||
</qmcsystem>
|
||||
<particleset name="i" size="128">
|
||||
<group name="O">
|
||||
<parameter name="charge">6.000000</parameter>
|
||||
<parameter name="valence">6.000000</parameter>
|
||||
<parameter name="atomicnumber">8.000000</parameter>
|
||||
</group>
|
||||
<group name="Ni">
|
||||
<parameter name="charge">18</parameter>
|
||||
<parameter name="valence">18</parameter>
|
||||
<parameter name="atomicnumber">28</parameter>
|
||||
</group>
|
||||
<attrib name="position" datatype="posArray" condition="1">
|
||||
0.3125 0.0625 0.125
|
||||
0.34375 0.34375 0.0625
|
||||
0.21875 0.21875 0.3125
|
||||
0.25 0.5 0.25
|
||||
0.875 0.125 0
|
||||
0.75 0 0.25
|
||||
0.78125 0.28125 0.1875
|
||||
0.65625 0.15625 0.4375
|
||||
0.6875 0.4375 0.375
|
||||
0.375 0.625 0
|
||||
0.28125 0.78125 0.1875
|
||||
0.09375 0.09375 0.5625
|
||||
0.125 0.375 0.5
|
||||
0.15625 0.65625 0.4375
|
||||
0.1875 0.9375 0.375
|
||||
0.8125 0.5625 0.125
|
||||
0.71875 0.71875 0.3125
|
||||
0.53125 0.0312500000000001 0.6875
|
||||
0.5625 0.3125 0.625
|
||||
0.59375 0.59375 0.5625
|
||||
0.625 0.875 0.5
|
||||
0 0.25 0.75
|
||||
0.03125 0.53125 0.6875
|
||||
0.0624999999999999 0.8125 0.625
|
||||
0.84375 0.84375 0.0625
|
||||
0.4375 0.1875 0.875
|
||||
0.46875 0.46875 0.8125
|
||||
0.5 0.75 0.75
|
||||
0.90625 0.40625 0.9375
|
||||
0.9375 0.6875 0.875
|
||||
0.96875 0.96875 0.8125
|
||||
0.40625 0.90625 0.9375
|
||||
0.0625 0.3125 0.125
|
||||
0.03125 0.03125 0.1875
|
||||
0.09375 0.59375 0.0625
|
||||
0 0.75 0.25
|
||||
0.59375 0.09375 0.0625
|
||||
0.625 0.375 0
|
||||
0.5 0.25 0.25
|
||||
0.53125 0.53125 0.1875
|
||||
0.375 0.125 0.5
|
||||
0.40625 0.40625 0.4375
|
||||
0.4375 0.6875 0.375
|
||||
0.125 0.875 0
|
||||
0.5625 0.8125 0.125
|
||||
0.46875 0.96875 0.3125
|
||||
0.25 0 0.75
|
||||
0.28125 0.28125 0.6875
|
||||
0.3125 0.5625 0.625
|
||||
0.34375 0.84375 0.5625
|
||||
0.9375 0.1875 0.375
|
||||
0.96875 0.46875 0.3125
|
||||
0.8125 0.0625 0.625
|
||||
0.84375 0.34375 0.5625
|
||||
0.875 0.625 0.5
|
||||
0.90625 0.90625 0.4375
|
||||
0.71875 0.21875 0.8125
|
||||
0.75 0.5 0.75
|
||||
0.78125 0.78125 0.6875
|
||||
0.15625 0.15625 0.9375
|
||||
0.1875 0.4375 0.875
|
||||
0.21875 0.71875 0.8125
|
||||
0.65625 0.65625 0.9375
|
||||
0.6875 0.9375 0.875
|
||||
0 0 0
|
||||
0.46875 0.21875 0.0625
|
||||
0.34375 0.09375 0.3125
|
||||
0.375 0.375 0.25
|
||||
0.5 0.5 0
|
||||
0.40625 0.65625 0.1875
|
||||
0.25 0.25 0.5
|
||||
0.28125 0.53125 0.4375
|
||||
0.3125 0.8125 0.375
|
||||
0.90625 0.15625 0.1875
|
||||
0.9375 0.4375 0.125
|
||||
0.78125 0.0312500000000001 0.4375
|
||||
0.8125 0.3125 0.375
|
||||
0.84375 0.59375 0.3125
|
||||
0.6875 0.1875 0.625
|
||||
0.71875 0.46875 0.5625
|
||||
0.75 0.75 0.5
|
||||
0.4375 0.9375 0.125
|
||||
0.125 0.125 0.75
|
||||
0.15625 0.40625 0.6875
|
||||
0.1875 0.6875 0.625
|
||||
0.21875 0.96875 0.5625
|
||||
0.96875 0.71875 0.0625
|
||||
0.875 0.875 0.25
|
||||
0.5625 0.0625000000000001 0.875
|
||||
0.59375 0.34375 0.8125
|
||||
0.625 0.625 0.75
|
||||
0.65625 0.90625 0.6875
|
||||
0.03125 0.28125 0.9375
|
||||
0.0625 0.5625 0.875
|
||||
0.0937499999999999 0.84375 0.8125
|
||||
0.53125 0.78125 0.9375
|
||||
0.1875 0.1875 0.125
|
||||
0.21875 0.46875 0.0625
|
||||
0.0625 0.0625 0.375
|
||||
0.09375 0.34375 0.3125
|
||||
0.125 0.625 0.25
|
||||
0.75 0.25 0
|
||||
0.625 0.125 0.25
|
||||
0.65625 0.40625 0.1875
|
||||
0.5 0 0.5
|
||||
0.53125 0.28125 0.4375
|
||||
0.5625 0.5625 0.375
|
||||
0.25 0.75 0
|
||||
0.15625 0.90625 0.1875
|
||||
0 0.5 0.5
|
||||
0.0312499999999999 0.78125 0.4375
|
||||
0.6875 0.6875 0.125
|
||||
0.59375 0.84375 0.3125
|
||||
0.40625 0.15625 0.6875
|
||||
0.4375 0.4375 0.625
|
||||
0.46875 0.71875 0.5625
|
||||
0.96875 0.21875 0.5625
|
||||
0.84375 0.09375 0.8125
|
||||
0.875 0.375 0.75
|
||||
0.90625 0.65625 0.6875
|
||||
0.9375 0.9375 0.625
|
||||
0.71875 0.96875 0.0625000000000001
|
||||
0.28125 0.0312499999999999 0.9375
|
||||
0.3125 0.3125 0.875
|
||||
0.34375 0.59375 0.8125
|
||||
0.375 0.875 0.75
|
||||
0.78125 0.53125 0.9375
|
||||
0.8125 0.8125 0.875
|
||||
</attrib>
|
||||
<attrib name="ionid" datatype="stringArray">
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
</attrib>
|
||||
</particleset>
|
||||
<particleset name="e" random="yes" randomsrc="i">
|
||||
<group name="u" size="768">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
<group name="d" size="768">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="einspline" source="i" href="NiO-fcc-supertwist111-supershift000-S32.h5" tilematrix="2 -1 1 0 1 3 1 4 -2" twistnum="-1" gpu="yes" meshfactor="0.9" precision="single" twist="0 0 0">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="768" ref="updet">
|
||||
<occupation mode="ground" spindataset="0">
|
||||
</occupation>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="768" ref="downdet">
|
||||
<occupation mode="ground" spindataset="1">
|
||||
</occupation>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
|
||||
<correlation speciesA="u" speciesB="u" size="10" rcut="5.5727792532">
|
||||
<coefficients id="uu" type="Array"> 0.28622356 0.1947736865 0.1319544873 0.08893394669 0.05695575776 0.03565958405 0.0220695026 0.01296086466 0.006601006996 0.00278714433</coefficients>
|
||||
</correlation>
|
||||
<correlation speciesA="u" speciesB="d" size="10" rcut="5.5727792532">
|
||||
<coefficients id="ud" type="Array"> 0.3689309537 0.2226722029 0.1484296802 0.09617039126 0.0591878654 0.03660855878 0.02262411664 0.01322279598 0.006736329049 0.002871931038</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="i">
|
||||
<correlation elementType="O" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="O" type="Array"> -0.2249112633 -0.1847494689 -0.115481408 -0.04000122947 0.01731711068 0.05360131926 0.05983040879 0.03955999983 0.0173998007 0.005162164083</coefficients>
|
||||
</correlation>
|
||||
<correlation elementType="Ni" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="Ni" type="Array"> -1.64485534 -1.470658909 -1.078893976 -0.6878964509 -0.3907004509 -0.1962103494 -0.08512755539 -0.02752356864 -0.00401798318 0.0007665934444</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
</wavefunction>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot type="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml">
|
||||
<pseudo elementType="O" href="O.xml"/>
|
||||
<pseudo elementType="Ni" href="Ni.opt.xml"/>
|
||||
</pairpot>
|
||||
<constant name="IonIon" type="coulomb" source="i" target="i"/>
|
||||
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
||||
<estimator name="KEcorr" type="chiesa" source="e" psi="psi0"/>
|
||||
</hamiltonian>
|
||||
|
||||
|
||||
<qmc method="vmc" move="pbyp" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<parameter name="walkers"> 32 </parameter>
|
||||
<parameter name="stepsbetweensamples"> 1 </parameter>
|
||||
<parameter name="warmupSteps"> 5 </parameter>
|
||||
<parameter name="substeps"> 5 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 2 </parameter>
|
||||
<parameter name="timestep"> 1.0 </parameter>
|
||||
<parameter name="usedrift"> no </parameter>
|
||||
</qmc>
|
||||
<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<parameter name="walkers"> 32 </parameter>
|
||||
<!--parameter name="targetwalkers"> 32000 </parameter-->
|
||||
<!--parameter name="max_walkers"> 0 </parameter-->
|
||||
<parameter name="reconfiguration"> yes </parameter>
|
||||
<parameter name="warmupSteps"> 250 </parameter>
|
||||
<parameter name="timestep"> 0.001 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 5 </parameter>
|
||||
<parameter name="nonlocalmoves"> yes </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -0,0 +1,396 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="http://www.mcc.uiuc.edu/qmc/schema/molecu.xsd">
|
||||
<project id="NiO-fcc-S64-dmc" series="1">
|
||||
<application name="qmcapp" role="molecu" class="serial" version="0.2">
|
||||
DMC for NiO-fcc-S64-tw0
|
||||
</application>
|
||||
</project>
|
||||
|
||||
<random seed="49154"/>
|
||||
<qmcsystem>
|
||||
<simulationcell>
|
||||
<parameter name="lattice">
|
||||
3.94055 -19.70275 15.7622
|
||||
23.6433 7.8811 0
|
||||
-3.94055 19.70275 15.7622
|
||||
</parameter>
|
||||
<parameter name="bconds">p p p </parameter>
|
||||
<parameter name="LR_dim_cutoff">15</parameter>
|
||||
</simulationcell>
|
||||
</qmcsystem>
|
||||
<particleset name="i" size="256">
|
||||
<group name="O">
|
||||
<parameter name="charge">6.000000</parameter>
|
||||
<parameter name="valence">6.000000</parameter>
|
||||
<parameter name="atomicnumber">8.000000</parameter>
|
||||
</group>
|
||||
<group name="Ni">
|
||||
<parameter name="charge">18</parameter>
|
||||
<parameter name="valence">18</parameter>
|
||||
<parameter name="atomicnumber">28</parameter>
|
||||
</group>
|
||||
<attrib name="position" datatype="posArray" condition="1">
|
||||
0.0625 0.1875 0.1875
|
||||
0.375 0 0.375
|
||||
0.28125 0.15625 0.21875
|
||||
0.1875 0.3125 0.0625
|
||||
0.15625 0.03125 0.34375
|
||||
0.5625 0.1875 0.6875
|
||||
0.46875 0.34375 0.53125
|
||||
0.375 0.5 0.375
|
||||
0.34375 0.21875 0.65625
|
||||
0.25 0.375 0.5
|
||||
0.15625 0.53125 0.34375
|
||||
0.125 0.25 0.625
|
||||
0.0312499999999999 0.40625 0.46875
|
||||
0.5 0.125 0.25
|
||||
0.40625 0.28125 0.0937499999999999
|
||||
0.875 0 0.875
|
||||
0.78125 0.15625 0.71875
|
||||
0.6875 0.3125 0.5625
|
||||
0.59375 0.46875 0.40625
|
||||
0.5 0.625 0.25
|
||||
0.65625 0.03125 0.84375
|
||||
0.28125 0.65625 0.21875
|
||||
0.4375 0.0625 0.8125
|
||||
0.0624999999999999 0.6875 0.1875
|
||||
0.21875 0.09375 0.78125
|
||||
0 0.125 0.75
|
||||
0.875 0.5 0.875
|
||||
0.78125 0.65625 0.71875
|
||||
0.6875 0.8125 0.5625
|
||||
0.65625 0.53125 0.84375
|
||||
0.5625 0.6875 0.6875
|
||||
0.46875 0.84375 0.53125
|
||||
0.53125 0.40625 0.96875
|
||||
0.4375 0.5625 0.8125
|
||||
0.34375 0.71875 0.65625
|
||||
0.25 0.875 0.5
|
||||
0.3125 0.4375 0.9375
|
||||
0.21875 0.59375 0.78125
|
||||
0.125 0.75 0.625
|
||||
0.03125 0.90625 0.46875
|
||||
0.0937499999999999 0.46875 0.90625
|
||||
0 0.625 0.75
|
||||
0.71875 0.09375 0.28125
|
||||
0.625 0.25 0.125
|
||||
0.90625 0.28125 0.59375
|
||||
0.8125 0.4375 0.4375
|
||||
0.71875 0.59375 0.28125
|
||||
0.625 0.75 0.125
|
||||
0.40625 0.78125 0.0937499999999999
|
||||
0.1875 0.8125 0.0625
|
||||
0.90625 0.78125 0.59375
|
||||
0.8125 0.9375 0.4375
|
||||
0.59375 0.96875 0.40625
|
||||
0.53125 0.90625 0.96875
|
||||
0.3125 0.9375 0.9375
|
||||
0.0937499999999999 0.96875 0.90625
|
||||
0.9375 0.0625 0.3125
|
||||
0.84375 0.21875 0.15625
|
||||
0.75 0.375 0
|
||||
0.9375 0.5625 0.3125
|
||||
0.84375 0.71875 0.15625
|
||||
0.75 0.875 0
|
||||
0.96875 0.34375 0.0312499999999999
|
||||
0.96875 0.84375 0.0312499999999999
|
||||
0.125 0 0.125
|
||||
0.3125 0.1875 0.4375
|
||||
0.21875 0.34375 0.28125
|
||||
0.125 0.5 0.125
|
||||
0.09375 0.21875 0.40625
|
||||
0 0.375 0.25
|
||||
0.25 0.125 0
|
||||
0.625 0 0.625
|
||||
0.53125 0.15625 0.46875
|
||||
0.4375 0.3125 0.3125
|
||||
0.34375 0.46875 0.15625
|
||||
0.25 0.625 0
|
||||
0.40625 0.03125 0.59375
|
||||
0.1875 0.0625 0.5625
|
||||
0.8125 0.1875 0.9375
|
||||
0.71875 0.34375 0.78125
|
||||
0.625 0.5 0.625
|
||||
0.53125 0.65625 0.46875
|
||||
0.4375 0.8125 0.3125
|
||||
0.59375 0.21875 0.90625
|
||||
0.5 0.375 0.75
|
||||
0.40625 0.53125 0.59375
|
||||
0.3125 0.6875 0.4375
|
||||
0.21875 0.84375 0.28125
|
||||
0.375 0.25 0.875
|
||||
0.28125 0.40625 0.71875
|
||||
0.1875 0.5625 0.5625
|
||||
0.09375 0.71875 0.40625
|
||||
0 0.875 0.25
|
||||
0.15625 0.28125 0.84375
|
||||
0.0625000000000001 0.4375 0.6875
|
||||
0.46875 0.09375 0.03125
|
||||
0.75 0.125 0.5
|
||||
0.65625 0.28125 0.34375
|
||||
0.5625 0.4375 0.1875
|
||||
0.46875 0.59375 0.03125
|
||||
0.9375 0.3125 0.8125
|
||||
0.84375 0.46875 0.65625
|
||||
0.75 0.625 0.5
|
||||
0.65625 0.78125 0.34375
|
||||
0.5625 0.9375 0.1875
|
||||
0.34375 0.96875 0.15625
|
||||
0.03125 0.15625 0.96875
|
||||
0.9375 0.8125 0.8125
|
||||
0.84375 0.96875 0.65625
|
||||
0.8125 0.6875 0.9375
|
||||
0.71875 0.84375 0.78125
|
||||
0.59375 0.71875 0.90625
|
||||
0.5 0.875 0.75
|
||||
0.375 0.75 0.875
|
||||
0.28125 0.90625 0.71875
|
||||
0.15625 0.78125 0.84375
|
||||
0.0625 0.9375 0.6875
|
||||
0.0312500000000001 0.65625 0.96875
|
||||
0.6875 0.0625 0.0624999999999999
|
||||
0.96875 0.09375 0.53125
|
||||
0.875 0.25 0.375
|
||||
0.78125 0.40625 0.21875
|
||||
0.6875 0.5625 0.0625000000000001
|
||||
0.96875 0.59375 0.53125
|
||||
0.875 0.75 0.375
|
||||
0.78125 0.90625 0.21875
|
||||
0.90625 0.03125 0.0937499999999999
|
||||
0.90625 0.53125 0.0937499999999999
|
||||
0 0 0
|
||||
0.5 0 0.5
|
||||
0.40625 0.15625 0.34375
|
||||
0.3125 0.3125 0.1875
|
||||
0.28125 0.03125 0.46875
|
||||
0.1875 0.1875 0.3125
|
||||
0.09375 0.34375 0.15625
|
||||
0.0625 0.0625 0.4375
|
||||
0.625 0.125 0.375
|
||||
0.53125 0.28125 0.21875
|
||||
0.4375 0.4375 0.0624999999999999
|
||||
0.21875 0.46875 0.03125
|
||||
0 0.5 0
|
||||
0.90625 0.15625 0.84375
|
||||
0.8125 0.3125 0.6875
|
||||
0.71875 0.46875 0.53125
|
||||
0.625 0.625 0.375
|
||||
0.78125 0.03125 0.96875
|
||||
0.6875 0.1875 0.8125
|
||||
0.59375 0.34375 0.65625
|
||||
0.5 0.5 0.5
|
||||
0.40625 0.65625 0.34375
|
||||
0.5625 0.0625 0.9375
|
||||
0.46875 0.21875 0.78125
|
||||
0.375 0.375 0.625
|
||||
0.28125 0.53125 0.46875
|
||||
0.1875 0.6875 0.3125
|
||||
0.34375 0.09375 0.90625
|
||||
0.25 0.25 0.75
|
||||
0.15625 0.40625 0.59375
|
||||
0.0625 0.5625 0.4375
|
||||
0.125 0.125 0.875
|
||||
0.03125 0.28125 0.71875
|
||||
0.84375 0.09375 0.40625
|
||||
0.75 0.25 0.25
|
||||
0.65625 0.40625 0.09375
|
||||
0.9375 0.4375 0.5625
|
||||
0.84375 0.59375 0.40625
|
||||
0.75 0.75 0.25
|
||||
0.53125 0.78125 0.21875
|
||||
0.3125 0.8125 0.1875
|
||||
0.09375 0.84375 0.15625
|
||||
0.9375 0.9375 0.5625
|
||||
0.90625 0.65625 0.84375
|
||||
0.8125 0.8125 0.6875
|
||||
0.71875 0.96875 0.53125
|
||||
0.78125 0.53125 0.96875
|
||||
0.6875 0.6875 0.8125
|
||||
0.59375 0.84375 0.65625
|
||||
0.5625 0.5625 0.9375
|
||||
0.46875 0.71875 0.78125
|
||||
0.375 0.875 0.625
|
||||
0.34375 0.59375 0.90625
|
||||
0.25 0.75 0.75
|
||||
0.15625 0.90625 0.59375
|
||||
0.125 0.625 0.875
|
||||
0.0312499999999999 0.78125 0.71875
|
||||
0.96875 0.21875 0.28125
|
||||
0.875 0.375 0.125
|
||||
0.96875 0.71875 0.28125
|
||||
0.875 0.875 0.125
|
||||
0.65625 0.90625 0.0937499999999999
|
||||
0.4375 0.9375 0.0625
|
||||
0.21875 0.96875 0.0312500000000001
|
||||
0.25 0 0.25
|
||||
0.15625 0.15625 0.09375
|
||||
0.03125 0.03125 0.21875
|
||||
0.4375 0.1875 0.5625
|
||||
0.34375 0.34375 0.40625
|
||||
0.25 0.5 0.25
|
||||
0.21875 0.21875 0.53125
|
||||
0.125 0.375 0.375
|
||||
0.03125 0.53125 0.21875
|
||||
0 0.25 0.5
|
||||
0.375 0.125 0.125
|
||||
0.75 0 0.75
|
||||
0.65625 0.15625 0.59375
|
||||
0.5625 0.3125 0.4375
|
||||
0.46875 0.46875 0.28125
|
||||
0.375 0.625 0.125
|
||||
0.53125 0.03125 0.71875
|
||||
0.15625 0.65625 0.0937499999999999
|
||||
0.3125 0.0625 0.6875
|
||||
0.09375 0.09375 0.65625
|
||||
0.84375 0.34375 0.90625
|
||||
0.75 0.5 0.75
|
||||
0.65625 0.65625 0.59375
|
||||
0.5625 0.8125 0.4375
|
||||
0.625 0.375 0.875
|
||||
0.53125 0.53125 0.71875
|
||||
0.4375 0.6875 0.5625
|
||||
0.34375 0.84375 0.40625
|
||||
0.40625 0.40625 0.84375
|
||||
0.3125 0.5625 0.6875
|
||||
0.21875 0.71875 0.53125
|
||||
0.125 0.875 0.375
|
||||
0.28125 0.28125 0.96875
|
||||
0.1875 0.4375 0.8125
|
||||
0.0937500000000001 0.59375 0.65625
|
||||
0 0.75 0.5
|
||||
0.0624999999999999 0.3125 0.9375
|
||||
0.59375 0.09375 0.15625
|
||||
0.5 0.25 0
|
||||
0.875 0.125 0.625
|
||||
0.78125 0.28125 0.46875
|
||||
0.6875 0.4375 0.3125
|
||||
0.59375 0.59375 0.15625
|
||||
0.5 0.75 0
|
||||
0.96875 0.46875 0.78125
|
||||
0.875 0.625 0.625
|
||||
0.78125 0.78125 0.46875
|
||||
0.6875 0.9375 0.3125
|
||||
0.46875 0.96875 0.28125
|
||||
0.96875 0.96875 0.78125
|
||||
0.84375 0.84375 0.90625
|
||||
0.625 0.875 0.875
|
||||
0.40625 0.90625 0.84375
|
||||
0.28125 0.78125 0.96875
|
||||
0.1875 0.9375 0.8125
|
||||
0.0624999999999999 0.8125 0.9375
|
||||
0.8125 0.0625 0.1875
|
||||
0.71875 0.21875 0.0312500000000001
|
||||
0.90625 0.40625 0.34375
|
||||
0.8125 0.5625 0.1875
|
||||
0.71875 0.71875 0.03125
|
||||
0.90625 0.90625 0.34375
|
||||
0.9375 0.1875 0.0625
|
||||
0.9375 0.6875 0.0624999999999999
|
||||
</attrib>
|
||||
<attrib name="ionid" datatype="stringArray">
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
</attrib>
|
||||
</particleset>
|
||||
<particleset name="e" random="yes" randomsrc="i">
|
||||
<group name="u" size="1536">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
<group name="d" size="1536">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="einspline" source="i" href="NiO-fcc-supertwist111-supershift000-S64.h5" tilematrix="0 -5 1 2 0 4 2 3 -3" twistnum="-1" gpu="yes" meshfactor="0.9" precision="single" twist="0 0 0">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="1536" ref="updet">
|
||||
<occupation mode="ground" spindataset="0">
|
||||
</occupation>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="1536" ref="downdet">
|
||||
<occupation mode="ground" spindataset="1">
|
||||
</occupation>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
|
||||
<correlation speciesA="u" speciesB="u" size="10" rcut="5.5727792532">
|
||||
<coefficients id="uu" type="Array"> 0.28622356 0.1947736865 0.1319544873 0.08893394669 0.05695575776 0.03565958405 0.0220695026 0.01296086466 0.006601006996 0.00278714433</coefficients>
|
||||
</correlation>
|
||||
<correlation speciesA="u" speciesB="d" size="10" rcut="5.5727792532">
|
||||
<coefficients id="ud" type="Array"> 0.3689309537 0.2226722029 0.1484296802 0.09617039126 0.0591878654 0.03660855878 0.02262411664 0.01322279598 0.006736329049 0.002871931038</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="i">
|
||||
<correlation elementType="O" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="O" type="Array"> -0.2249112633 -0.1847494689 -0.115481408 -0.04000122947 0.01731711068 0.05360131926 0.05983040879 0.03955999983 0.0173998007 0.005162164083</coefficients>
|
||||
</correlation>
|
||||
<correlation elementType="Ni" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="Ni" type="Array"> -1.64485534 -1.470658909 -1.078893976 -0.6878964509 -0.3907004509 -0.1962103494 -0.08512755539 -0.02752356864 -0.00401798318 0.0007665934444</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
</wavefunction>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot type="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml">
|
||||
<pseudo elementType="Ni" href="Ni.opt.xml"/>
|
||||
<pseudo elementType="O" href="O.xml"/>
|
||||
</pairpot>
|
||||
<constant name="IonIon" type="coulomb" source="i" target="i"/>
|
||||
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
||||
<estimator name="KEcorr" type="chiesa" source="e" psi="psi0"/>
|
||||
</hamiltonian>
|
||||
|
||||
|
||||
<qmc method="vmc" move="pbyp" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<parameter name="walkers"> 1 </parameter>
|
||||
<parameter name="stepsbetweensamples"> 1 </parameter>
|
||||
<parameter name="warmupSteps"> 5 </parameter>
|
||||
<parameter name="substeps"> 5 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 2 </parameter>
|
||||
<parameter name="timestep"> 1.0 </parameter>
|
||||
<parameter name="usedrift"> no </parameter>
|
||||
</qmc>
|
||||
<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<!--parameter name="targetwalkers"> 32000 </parameter-->
|
||||
<!--parameter name="max_walkers"> 0 </parameter-->
|
||||
<parameter name="reconfiguration"> yes </parameter>
|
||||
<parameter name="warmupSteps"> 250 </parameter>
|
||||
<parameter name="timestep"> 0.001 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 5 </parameter>
|
||||
<parameter name="nonlocalmoves"> yes </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -0,0 +1,397 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="http://www.mcc.uiuc.edu/qmc/schema/molecu.xsd">
|
||||
<project id="NiO-fcc-S64-dmc" series="1">
|
||||
<application name="qmcapp" role="molecu" class="serial" version="0.2">
|
||||
DMC for NiO-fcc-S64-tw0
|
||||
</application>
|
||||
</project>
|
||||
|
||||
<random seed="49154"/>
|
||||
<qmcsystem>
|
||||
<simulationcell>
|
||||
<parameter name="lattice">
|
||||
3.94055 -19.70275 15.7622
|
||||
23.6433 7.8811 0
|
||||
-3.94055 19.70275 15.7622
|
||||
</parameter>
|
||||
<parameter name="bconds">p p p </parameter>
|
||||
<parameter name="LR_dim_cutoff">15</parameter>
|
||||
</simulationcell>
|
||||
</qmcsystem>
|
||||
<particleset name="i" size="256">
|
||||
<group name="O">
|
||||
<parameter name="charge">6.000000</parameter>
|
||||
<parameter name="valence">6.000000</parameter>
|
||||
<parameter name="atomicnumber">8.000000</parameter>
|
||||
</group>
|
||||
<group name="Ni">
|
||||
<parameter name="charge">18</parameter>
|
||||
<parameter name="valence">18</parameter>
|
||||
<parameter name="atomicnumber">28</parameter>
|
||||
</group>
|
||||
<attrib name="position" datatype="posArray" condition="1">
|
||||
0.0625 0.1875 0.1875
|
||||
0.375 0 0.375
|
||||
0.28125 0.15625 0.21875
|
||||
0.1875 0.3125 0.0625
|
||||
0.15625 0.03125 0.34375
|
||||
0.5625 0.1875 0.6875
|
||||
0.46875 0.34375 0.53125
|
||||
0.375 0.5 0.375
|
||||
0.34375 0.21875 0.65625
|
||||
0.25 0.375 0.5
|
||||
0.15625 0.53125 0.34375
|
||||
0.125 0.25 0.625
|
||||
0.0312499999999999 0.40625 0.46875
|
||||
0.5 0.125 0.25
|
||||
0.40625 0.28125 0.0937499999999999
|
||||
0.875 0 0.875
|
||||
0.78125 0.15625 0.71875
|
||||
0.6875 0.3125 0.5625
|
||||
0.59375 0.46875 0.40625
|
||||
0.5 0.625 0.25
|
||||
0.65625 0.03125 0.84375
|
||||
0.28125 0.65625 0.21875
|
||||
0.4375 0.0625 0.8125
|
||||
0.0624999999999999 0.6875 0.1875
|
||||
0.21875 0.09375 0.78125
|
||||
0 0.125 0.75
|
||||
0.875 0.5 0.875
|
||||
0.78125 0.65625 0.71875
|
||||
0.6875 0.8125 0.5625
|
||||
0.65625 0.53125 0.84375
|
||||
0.5625 0.6875 0.6875
|
||||
0.46875 0.84375 0.53125
|
||||
0.53125 0.40625 0.96875
|
||||
0.4375 0.5625 0.8125
|
||||
0.34375 0.71875 0.65625
|
||||
0.25 0.875 0.5
|
||||
0.3125 0.4375 0.9375
|
||||
0.21875 0.59375 0.78125
|
||||
0.125 0.75 0.625
|
||||
0.03125 0.90625 0.46875
|
||||
0.0937499999999999 0.46875 0.90625
|
||||
0 0.625 0.75
|
||||
0.71875 0.09375 0.28125
|
||||
0.625 0.25 0.125
|
||||
0.90625 0.28125 0.59375
|
||||
0.8125 0.4375 0.4375
|
||||
0.71875 0.59375 0.28125
|
||||
0.625 0.75 0.125
|
||||
0.40625 0.78125 0.0937499999999999
|
||||
0.1875 0.8125 0.0625
|
||||
0.90625 0.78125 0.59375
|
||||
0.8125 0.9375 0.4375
|
||||
0.59375 0.96875 0.40625
|
||||
0.53125 0.90625 0.96875
|
||||
0.3125 0.9375 0.9375
|
||||
0.0937499999999999 0.96875 0.90625
|
||||
0.9375 0.0625 0.3125
|
||||
0.84375 0.21875 0.15625
|
||||
0.75 0.375 0
|
||||
0.9375 0.5625 0.3125
|
||||
0.84375 0.71875 0.15625
|
||||
0.75 0.875 0
|
||||
0.96875 0.34375 0.0312499999999999
|
||||
0.96875 0.84375 0.0312499999999999
|
||||
0.125 0 0.125
|
||||
0.3125 0.1875 0.4375
|
||||
0.21875 0.34375 0.28125
|
||||
0.125 0.5 0.125
|
||||
0.09375 0.21875 0.40625
|
||||
0 0.375 0.25
|
||||
0.25 0.125 0
|
||||
0.625 0 0.625
|
||||
0.53125 0.15625 0.46875
|
||||
0.4375 0.3125 0.3125
|
||||
0.34375 0.46875 0.15625
|
||||
0.25 0.625 0
|
||||
0.40625 0.03125 0.59375
|
||||
0.1875 0.0625 0.5625
|
||||
0.8125 0.1875 0.9375
|
||||
0.71875 0.34375 0.78125
|
||||
0.625 0.5 0.625
|
||||
0.53125 0.65625 0.46875
|
||||
0.4375 0.8125 0.3125
|
||||
0.59375 0.21875 0.90625
|
||||
0.5 0.375 0.75
|
||||
0.40625 0.53125 0.59375
|
||||
0.3125 0.6875 0.4375
|
||||
0.21875 0.84375 0.28125
|
||||
0.375 0.25 0.875
|
||||
0.28125 0.40625 0.71875
|
||||
0.1875 0.5625 0.5625
|
||||
0.09375 0.71875 0.40625
|
||||
0 0.875 0.25
|
||||
0.15625 0.28125 0.84375
|
||||
0.0625000000000001 0.4375 0.6875
|
||||
0.46875 0.09375 0.03125
|
||||
0.75 0.125 0.5
|
||||
0.65625 0.28125 0.34375
|
||||
0.5625 0.4375 0.1875
|
||||
0.46875 0.59375 0.03125
|
||||
0.9375 0.3125 0.8125
|
||||
0.84375 0.46875 0.65625
|
||||
0.75 0.625 0.5
|
||||
0.65625 0.78125 0.34375
|
||||
0.5625 0.9375 0.1875
|
||||
0.34375 0.96875 0.15625
|
||||
0.03125 0.15625 0.96875
|
||||
0.9375 0.8125 0.8125
|
||||
0.84375 0.96875 0.65625
|
||||
0.8125 0.6875 0.9375
|
||||
0.71875 0.84375 0.78125
|
||||
0.59375 0.71875 0.90625
|
||||
0.5 0.875 0.75
|
||||
0.375 0.75 0.875
|
||||
0.28125 0.90625 0.71875
|
||||
0.15625 0.78125 0.84375
|
||||
0.0625 0.9375 0.6875
|
||||
0.0312500000000001 0.65625 0.96875
|
||||
0.6875 0.0625 0.0624999999999999
|
||||
0.96875 0.09375 0.53125
|
||||
0.875 0.25 0.375
|
||||
0.78125 0.40625 0.21875
|
||||
0.6875 0.5625 0.0625000000000001
|
||||
0.96875 0.59375 0.53125
|
||||
0.875 0.75 0.375
|
||||
0.78125 0.90625 0.21875
|
||||
0.90625 0.03125 0.0937499999999999
|
||||
0.90625 0.53125 0.0937499999999999
|
||||
0 0 0
|
||||
0.5 0 0.5
|
||||
0.40625 0.15625 0.34375
|
||||
0.3125 0.3125 0.1875
|
||||
0.28125 0.03125 0.46875
|
||||
0.1875 0.1875 0.3125
|
||||
0.09375 0.34375 0.15625
|
||||
0.0625 0.0625 0.4375
|
||||
0.625 0.125 0.375
|
||||
0.53125 0.28125 0.21875
|
||||
0.4375 0.4375 0.0624999999999999
|
||||
0.21875 0.46875 0.03125
|
||||
0 0.5 0
|
||||
0.90625 0.15625 0.84375
|
||||
0.8125 0.3125 0.6875
|
||||
0.71875 0.46875 0.53125
|
||||
0.625 0.625 0.375
|
||||
0.78125 0.03125 0.96875
|
||||
0.6875 0.1875 0.8125
|
||||
0.59375 0.34375 0.65625
|
||||
0.5 0.5 0.5
|
||||
0.40625 0.65625 0.34375
|
||||
0.5625 0.0625 0.9375
|
||||
0.46875 0.21875 0.78125
|
||||
0.375 0.375 0.625
|
||||
0.28125 0.53125 0.46875
|
||||
0.1875 0.6875 0.3125
|
||||
0.34375 0.09375 0.90625
|
||||
0.25 0.25 0.75
|
||||
0.15625 0.40625 0.59375
|
||||
0.0625 0.5625 0.4375
|
||||
0.125 0.125 0.875
|
||||
0.03125 0.28125 0.71875
|
||||
0.84375 0.09375 0.40625
|
||||
0.75 0.25 0.25
|
||||
0.65625 0.40625 0.09375
|
||||
0.9375 0.4375 0.5625
|
||||
0.84375 0.59375 0.40625
|
||||
0.75 0.75 0.25
|
||||
0.53125 0.78125 0.21875
|
||||
0.3125 0.8125 0.1875
|
||||
0.09375 0.84375 0.15625
|
||||
0.9375 0.9375 0.5625
|
||||
0.90625 0.65625 0.84375
|
||||
0.8125 0.8125 0.6875
|
||||
0.71875 0.96875 0.53125
|
||||
0.78125 0.53125 0.96875
|
||||
0.6875 0.6875 0.8125
|
||||
0.59375 0.84375 0.65625
|
||||
0.5625 0.5625 0.9375
|
||||
0.46875 0.71875 0.78125
|
||||
0.375 0.875 0.625
|
||||
0.34375 0.59375 0.90625
|
||||
0.25 0.75 0.75
|
||||
0.15625 0.90625 0.59375
|
||||
0.125 0.625 0.875
|
||||
0.0312499999999999 0.78125 0.71875
|
||||
0.96875 0.21875 0.28125
|
||||
0.875 0.375 0.125
|
||||
0.96875 0.71875 0.28125
|
||||
0.875 0.875 0.125
|
||||
0.65625 0.90625 0.0937499999999999
|
||||
0.4375 0.9375 0.0625
|
||||
0.21875 0.96875 0.0312500000000001
|
||||
0.25 0 0.25
|
||||
0.15625 0.15625 0.09375
|
||||
0.03125 0.03125 0.21875
|
||||
0.4375 0.1875 0.5625
|
||||
0.34375 0.34375 0.40625
|
||||
0.25 0.5 0.25
|
||||
0.21875 0.21875 0.53125
|
||||
0.125 0.375 0.375
|
||||
0.03125 0.53125 0.21875
|
||||
0 0.25 0.5
|
||||
0.375 0.125 0.125
|
||||
0.75 0 0.75
|
||||
0.65625 0.15625 0.59375
|
||||
0.5625 0.3125 0.4375
|
||||
0.46875 0.46875 0.28125
|
||||
0.375 0.625 0.125
|
||||
0.53125 0.03125 0.71875
|
||||
0.15625 0.65625 0.0937499999999999
|
||||
0.3125 0.0625 0.6875
|
||||
0.09375 0.09375 0.65625
|
||||
0.84375 0.34375 0.90625
|
||||
0.75 0.5 0.75
|
||||
0.65625 0.65625 0.59375
|
||||
0.5625 0.8125 0.4375
|
||||
0.625 0.375 0.875
|
||||
0.53125 0.53125 0.71875
|
||||
0.4375 0.6875 0.5625
|
||||
0.34375 0.84375 0.40625
|
||||
0.40625 0.40625 0.84375
|
||||
0.3125 0.5625 0.6875
|
||||
0.21875 0.71875 0.53125
|
||||
0.125 0.875 0.375
|
||||
0.28125 0.28125 0.96875
|
||||
0.1875 0.4375 0.8125
|
||||
0.0937500000000001 0.59375 0.65625
|
||||
0 0.75 0.5
|
||||
0.0624999999999999 0.3125 0.9375
|
||||
0.59375 0.09375 0.15625
|
||||
0.5 0.25 0
|
||||
0.875 0.125 0.625
|
||||
0.78125 0.28125 0.46875
|
||||
0.6875 0.4375 0.3125
|
||||
0.59375 0.59375 0.15625
|
||||
0.5 0.75 0
|
||||
0.96875 0.46875 0.78125
|
||||
0.875 0.625 0.625
|
||||
0.78125 0.78125 0.46875
|
||||
0.6875 0.9375 0.3125
|
||||
0.46875 0.96875 0.28125
|
||||
0.96875 0.96875 0.78125
|
||||
0.84375 0.84375 0.90625
|
||||
0.625 0.875 0.875
|
||||
0.40625 0.90625 0.84375
|
||||
0.28125 0.78125 0.96875
|
||||
0.1875 0.9375 0.8125
|
||||
0.0624999999999999 0.8125 0.9375
|
||||
0.8125 0.0625 0.1875
|
||||
0.71875 0.21875 0.0312500000000001
|
||||
0.90625 0.40625 0.34375
|
||||
0.8125 0.5625 0.1875
|
||||
0.71875 0.71875 0.03125
|
||||
0.90625 0.90625 0.34375
|
||||
0.9375 0.1875 0.0625
|
||||
0.9375 0.6875 0.0624999999999999
|
||||
</attrib>
|
||||
<attrib name="ionid" datatype="stringArray">
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
</attrib>
|
||||
</particleset>
|
||||
<particleset name="e" random="yes" randomsrc="i">
|
||||
<group name="u" size="1536">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
<group name="d" size="1536">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="einspline" source="i" href="NiO-fcc-supertwist111-supershift000-S64.h5" tilematrix="0 -5 1 2 0 4 2 3 -3" twistnum="-1" gpu="yes" meshfactor="0.9" precision="single" twist="0 0 0">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="1536" ref="updet">
|
||||
<occupation mode="ground" spindataset="0">
|
||||
</occupation>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="1536" ref="downdet">
|
||||
<occupation mode="ground" spindataset="1">
|
||||
</occupation>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
|
||||
<correlation speciesA="u" speciesB="u" size="10" rcut="5.5727792532">
|
||||
<coefficients id="uu" type="Array"> 0.28622356 0.1947736865 0.1319544873 0.08893394669 0.05695575776 0.03565958405 0.0220695026 0.01296086466 0.006601006996 0.00278714433</coefficients>
|
||||
</correlation>
|
||||
<correlation speciesA="u" speciesB="d" size="10" rcut="5.5727792532">
|
||||
<coefficients id="ud" type="Array"> 0.3689309537 0.2226722029 0.1484296802 0.09617039126 0.0591878654 0.03660855878 0.02262411664 0.01322279598 0.006736329049 0.002871931038</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="i">
|
||||
<correlation elementType="O" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="O" type="Array"> -0.2249112633 -0.1847494689 -0.115481408 -0.04000122947 0.01731711068 0.05360131926 0.05983040879 0.03955999983 0.0173998007 0.005162164083</coefficients>
|
||||
</correlation>
|
||||
<correlation elementType="Ni" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="Ni" type="Array"> -1.64485534 -1.470658909 -1.078893976 -0.6878964509 -0.3907004509 -0.1962103494 -0.08512755539 -0.02752356864 -0.00401798318 0.0007665934444</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
</wavefunction>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot type="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml">
|
||||
<pseudo elementType="Ni" href="Ni.opt.xml"/>
|
||||
<pseudo elementType="O" href="O.xml"/>
|
||||
</pairpot>
|
||||
<constant name="IonIon" type="coulomb" source="i" target="i"/>
|
||||
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
||||
<estimator name="KEcorr" type="chiesa" source="e" psi="psi0"/>
|
||||
</hamiltonian>
|
||||
|
||||
|
||||
<qmc method="vmc" move="pbyp" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<parameter name="walkers"> 32 </parameter>
|
||||
<parameter name="stepsbetweensamples"> 1 </parameter>
|
||||
<parameter name="warmupSteps"> 5 </parameter>
|
||||
<parameter name="substeps"> 5 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 2 </parameter>
|
||||
<parameter name="timestep"> 1.0 </parameter>
|
||||
<parameter name="usedrift"> no </parameter>
|
||||
</qmc>
|
||||
<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<parameter name="walkers"> 32 </parameter>
|
||||
<!--parameter name="targetwalkers"> 32000 </parameter-->
|
||||
<!--parameter name="max_walkers"> 0 </parameter-->
|
||||
<parameter name="reconfiguration"> yes </parameter>
|
||||
<parameter name="warmupSteps"> 250 </parameter>
|
||||
<parameter name="timestep"> 0.001 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 5 </parameter>
|
||||
<parameter name="nonlocalmoves"> yes </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -0,0 +1,40 @@
|
|||
|
||||
SET(PERF_TEST NiO-cpu-S8-dmc)
|
||||
SET(TEST_DIR dmc-S8-cpu)
|
||||
SET(INPUT_FILE NiO-fcc-S8-dmc.xml)
|
||||
SET(H5_FILE NiO-fcc-supertwist111-supershift000-S8.h5)
|
||||
|
||||
ADD_NIO_TEST(${PERF_TEST} ${TEST_DIR} ${INPUT_FILE} ${H5_FILE})
|
||||
|
||||
|
||||
# performance tests
|
||||
#SET(PERF_TEST NiO-cpu-S8-dmc)
|
||||
#
|
||||
#SET (WDIR "${qmcpack_BINARY_DIR}/tests/performance/NiO/dmc-S8-cpu")
|
||||
#SET (SDIR "${CMAKE_SOURCE_DIR}/tests/performance/NiO/dmc-S8-cpu")
|
||||
#
|
||||
#SET(QMC_APP "${qmcpack_BINARY_DIR}/bin/qmcpack")
|
||||
#SET(PERF_ARGS "--enable-timers=fine")
|
||||
#
|
||||
#SET(INPUT_FILE NiO-fcc-S8-dmc.xml)
|
||||
#
|
||||
#SET(H5_FILE NiO-fcc-supertwist111-supershift000-S8.h5)
|
||||
#
|
||||
#SET (PPDIR "${CMAKE_SOURCE_DIR}/tests/performance/NiO")
|
||||
#
|
||||
#EXECUTE_PROCESS(COMMAND ${CMAKE_COMMAND} -E copy_directory ${SDIR} ${WDIR})
|
||||
#
|
||||
#FILE(GLOB PP "${PPDIR}/*.xml")
|
||||
#MESSAGE("pp files = ${PP}")
|
||||
#FOREACH(F IN LISTS PP)
|
||||
# FILE(RELATIVE_PATH R ${PPDIR} ${F})
|
||||
# EXECUTE_PROCESS(COMMAND ${CMAKE_COMMAND} -E create_symlink "${F}" ${WDIR}/${R})
|
||||
#ENDFOREACH()
|
||||
#
|
||||
#EXECUTE_PROCESS(COMMAND ${CMAKE_COMMAND} -E create_symlink "${QMC_DATA_NIO_H5}/${H5_FILE}" "${WDIR}/${H5_FILE}")
|
||||
#
|
||||
# Need the INPUT_FILE if grabbing the whole thing externally. Should this
|
||||
# have a particular form (.xml? .in.xml?)
|
||||
#ADD_TEST(NAME ${PERF_TEST} COMMAND ${QMC_APP} ${PERF_ARGS} ${INPUT_FILE})
|
||||
#SET_TESTS_PROPERTIES(${PERF_TEST} PROPERTIES LABELS "performance")
|
||||
#SET_TESTS_PROPERTIES(${PERF_TEST} PROPERTIES WORKING_DIRECTORY "${WDIR}")
|
||||
|
|
@ -0,0 +1,144 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="http://www.mcc.uiuc.edu/qmc/schema/molecu.xsd">
|
||||
<project id="NiO-fcc-S8-dmc" series="1">
|
||||
<application name="qmcapp" role="molecu" class="serial" version="0.2">
|
||||
DMC for NiO-fcc-S8-tw0
|
||||
</application>
|
||||
</project>
|
||||
|
||||
<random seed="49154"/>
|
||||
<qmcsystem>
|
||||
<simulationcell>
|
||||
<parameter name="lattice">
|
||||
7.8811 7.8811 0
|
||||
-7.8811 7.8811 0
|
||||
0 0 15.7622
|
||||
</parameter>
|
||||
<parameter name="bconds">p p p </parameter>
|
||||
<parameter name="LR_dim_cutoff">15</parameter>
|
||||
</simulationcell>
|
||||
</qmcsystem>
|
||||
<particleset name="i" size="32">
|
||||
<group name="O">
|
||||
<parameter name="charge">6.000000</parameter>
|
||||
<parameter name="valence">6.000000</parameter>
|
||||
<parameter name="atomicnumber">8.000000</parameter>
|
||||
</group>
|
||||
<group name="Ni">
|
||||
<parameter name="charge">18</parameter>
|
||||
<parameter name="valence">18</parameter>
|
||||
<parameter name="atomicnumber">28</parameter>
|
||||
</group>
|
||||
<attrib name="position" datatype="posArray" condition="1">
|
||||
0.5 0 0.25
|
||||
0 0 0.75
|
||||
0.25 0.25 0.5
|
||||
0.5 0.5 0.25
|
||||
0.75 0.25 0
|
||||
0 0.5 0.75
|
||||
0.25 0.75 0.5
|
||||
0.75 0.75 0
|
||||
0 0 0.25
|
||||
0.25 0.25 0
|
||||
0.5 0 0.75
|
||||
0.75 0.25 0.5
|
||||
0 0.5 0.25
|
||||
0.25 0.75 0
|
||||
0.5 0.5 0.75
|
||||
0.75 0.75 0.5
|
||||
0 0 0
|
||||
0 0.5 0
|
||||
0.25 0.25 0.75
|
||||
0.5 0 0.5
|
||||
0.5 0.5 0.5
|
||||
0.75 0.25 0.25
|
||||
0.25 0.75 0.75
|
||||
0.75 0.75 0.25
|
||||
0.5 0 0
|
||||
0 0 0.5
|
||||
0.25 0.25 0.25
|
||||
0.5 0.5 0
|
||||
0.75 0.25 0.75
|
||||
0 0.5 0.5
|
||||
0.25 0.75 0.25
|
||||
0.75 0.75 0.75
|
||||
</attrib>
|
||||
<attrib name="ionid" datatype="stringArray">
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
</attrib>
|
||||
</particleset>
|
||||
<particleset name="e" random="yes" randomsrc="i">
|
||||
<group name="u" size="192">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
<group name="d" size="192">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="einspline" source="i" href="NiO-fcc-supertwist111-supershift000-S8.h5" tilematrix="1 1 1 0 2 -2 1 -1 -1" twistnum="-1" gpu="yes" meshfactor="0.9" precision="single" twist="0 0 0">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="192" ref="updet">
|
||||
<occupation mode="ground" spindataset="0">
|
||||
</occupation>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="192" ref="downdet">
|
||||
<occupation mode="ground" spindataset="1">
|
||||
</occupation>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
|
||||
<correlation speciesA="u" speciesB="u" size="10" rcut="5.5727792532">
|
||||
<coefficients id="uu" type="Array"> 0.28622356 0.1947736865 0.1319544873 0.08893394669 0.05695575776 0.03565958405 0.0220695026 0.01296086466 0.006601006996 0.00278714433</coefficients>
|
||||
</correlation>
|
||||
<correlation speciesA="u" speciesB="d" size="10" rcut="5.5727792532">
|
||||
<coefficients id="ud" type="Array"> 0.3689309537 0.2226722029 0.1484296802 0.09617039126 0.0591878654 0.03660855878 0.02262411664 0.01322279598 0.006736329049 0.002871931038</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="i">
|
||||
<correlation elementType="O" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="O" type="Array"> -0.2249112633 -0.1847494689 -0.115481408 -0.04000122947 0.01731711068 0.05360131926 0.05983040879 0.03955999983 0.0173998007 0.005162164083</coefficients>
|
||||
</correlation>
|
||||
<correlation elementType="Ni" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="Ni" type="Array"> -1.64485534 -1.470658909 -1.078893976 -0.6878964509 -0.3907004509 -0.1962103494 -0.08512755539 -0.02752356864 -0.00401798318 0.0007665934444</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
</wavefunction>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot type="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml">
|
||||
<pseudo elementType="O" href="O.xml"/>
|
||||
<pseudo elementType="Ni" href="Ni.opt.xml"/>
|
||||
</pairpot>
|
||||
<constant name="IonIon" type="coulomb" source="i" target="i"/>
|
||||
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
||||
<estimator name="KEcorr" type="chiesa" source="e" psi="psi0"/>
|
||||
</hamiltonian>
|
||||
|
||||
|
||||
<qmc method="vmc" move="pbyp" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<parameter name="walkers"> 1 </parameter>
|
||||
<parameter name="stepsbetweensamples"> 1 </parameter>
|
||||
<parameter name="warmupSteps"> 5 </parameter>
|
||||
<parameter name="substeps"> 5 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 2 </parameter>
|
||||
<parameter name="timestep"> 1.0 </parameter>
|
||||
<parameter name="usedrift"> no </parameter>
|
||||
</qmc>
|
||||
<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<!--parameter name="targetwalkers"> 32000 </parameter-->
|
||||
<!--parameter name="max_walkers"> 0 </parameter-->
|
||||
<parameter name="reconfiguration"> yes </parameter>
|
||||
<parameter name="warmupSteps"> 250 </parameter>
|
||||
<parameter name="timestep"> 0.001 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 5 </parameter>
|
||||
<parameter name="nonlocalmoves"> yes </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -0,0 +1,145 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="http://www.mcc.uiuc.edu/qmc/schema/molecu.xsd">
|
||||
<project id="NiO-fcc-S8-dmc" series="1">
|
||||
<application name="qmcapp" role="molecu" class="serial" version="0.2">
|
||||
DMC for NiO-fcc-S8-tw0
|
||||
</application>
|
||||
</project>
|
||||
|
||||
<random seed="49154"/>
|
||||
<qmcsystem>
|
||||
<simulationcell>
|
||||
<parameter name="lattice">
|
||||
7.8811 7.8811 0
|
||||
-7.8811 7.8811 0
|
||||
0 0 15.7622
|
||||
</parameter>
|
||||
<parameter name="bconds">p p p </parameter>
|
||||
<parameter name="LR_dim_cutoff">15</parameter>
|
||||
</simulationcell>
|
||||
</qmcsystem>
|
||||
<particleset name="i" size="32">
|
||||
<group name="O">
|
||||
<parameter name="charge">6.000000</parameter>
|
||||
<parameter name="valence">6.000000</parameter>
|
||||
<parameter name="atomicnumber">8.000000</parameter>
|
||||
</group>
|
||||
<group name="Ni">
|
||||
<parameter name="charge">18</parameter>
|
||||
<parameter name="valence">18</parameter>
|
||||
<parameter name="atomicnumber">28</parameter>
|
||||
</group>
|
||||
<attrib name="position" datatype="posArray" condition="1">
|
||||
0.5 0 0.25
|
||||
0 0 0.75
|
||||
0.25 0.25 0.5
|
||||
0.5 0.5 0.25
|
||||
0.75 0.25 0
|
||||
0 0.5 0.75
|
||||
0.25 0.75 0.5
|
||||
0.75 0.75 0
|
||||
0 0 0.25
|
||||
0.25 0.25 0
|
||||
0.5 0 0.75
|
||||
0.75 0.25 0.5
|
||||
0 0.5 0.25
|
||||
0.25 0.75 0
|
||||
0.5 0.5 0.75
|
||||
0.75 0.75 0.5
|
||||
0 0 0
|
||||
0 0.5 0
|
||||
0.25 0.25 0.75
|
||||
0.5 0 0.5
|
||||
0.5 0.5 0.5
|
||||
0.75 0.25 0.25
|
||||
0.25 0.75 0.75
|
||||
0.75 0.75 0.25
|
||||
0.5 0 0
|
||||
0 0 0.5
|
||||
0.25 0.25 0.25
|
||||
0.5 0.5 0
|
||||
0.75 0.25 0.75
|
||||
0 0.5 0.5
|
||||
0.25 0.75 0.25
|
||||
0.75 0.75 0.75
|
||||
</attrib>
|
||||
<attrib name="ionid" datatype="stringArray">
|
||||
O O O O O O O O
|
||||
O O O O O O O O
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
Ni Ni Ni Ni Ni Ni Ni Ni
|
||||
</attrib>
|
||||
</particleset>
|
||||
<particleset name="e" random="yes" randomsrc="i">
|
||||
<group name="u" size="192">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
<group name="d" size="192">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="einspline" source="i" href="NiO-fcc-supertwist111-supershift000-S8.h5" tilematrix="1 1 1 0 2 -2 1 -1 -1" twistnum="-1" gpu="yes" meshfactor="0.9" precision="single" twist="0 0 0">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="192" ref="updet">
|
||||
<occupation mode="ground" spindataset="0">
|
||||
</occupation>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="192" ref="downdet">
|
||||
<occupation mode="ground" spindataset="1">
|
||||
</occupation>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
|
||||
<correlation speciesA="u" speciesB="u" size="10" rcut="5.5727792532">
|
||||
<coefficients id="uu" type="Array"> 0.28622356 0.1947736865 0.1319544873 0.08893394669 0.05695575776 0.03565958405 0.0220695026 0.01296086466 0.006601006996 0.00278714433</coefficients>
|
||||
</correlation>
|
||||
<correlation speciesA="u" speciesB="d" size="10" rcut="5.5727792532">
|
||||
<coefficients id="ud" type="Array"> 0.3689309537 0.2226722029 0.1484296802 0.09617039126 0.0591878654 0.03660855878 0.02262411664 0.01322279598 0.006736329049 0.002871931038</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="i">
|
||||
<correlation elementType="O" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="O" type="Array"> -0.2249112633 -0.1847494689 -0.115481408 -0.04000122947 0.01731711068 0.05360131926 0.05983040879 0.03955999983 0.0173998007 0.005162164083</coefficients>
|
||||
</correlation>
|
||||
<correlation elementType="Ni" cusp="0.0" size="10" rcut="4.8261684030">
|
||||
<coefficients id="Ni" type="Array"> -1.64485534 -1.470658909 -1.078893976 -0.6878964509 -0.3907004509 -0.1962103494 -0.08512755539 -0.02752356864 -0.00401798318 0.0007665934444</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
</wavefunction>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot type="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml">
|
||||
<pseudo elementType="O" href="O.xml"/>
|
||||
<pseudo elementType="Ni" href="Ni.opt.xml"/>
|
||||
</pairpot>
|
||||
<constant name="IonIon" type="coulomb" source="i" target="i"/>
|
||||
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
||||
<estimator name="KEcorr" type="chiesa" source="e" psi="psi0"/>
|
||||
</hamiltonian>
|
||||
|
||||
|
||||
<qmc method="vmc" move="pbyp" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<parameter name="walkers"> 32 </parameter>
|
||||
<parameter name="stepsbetweensamples"> 1 </parameter>
|
||||
<parameter name="warmupSteps"> 5 </parameter>
|
||||
<parameter name="substeps"> 5 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 2 </parameter>
|
||||
<parameter name="timestep"> 1.0 </parameter>
|
||||
<parameter name="usedrift"> no </parameter>
|
||||
</qmc>
|
||||
<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
|
||||
<estimator name="LocalEnergy" hdf5="no" />
|
||||
<parameter name="walkers"> 32 </parameter>
|
||||
<!--parameter name="targetwalkers"> 32000 </parameter-->
|
||||
<!--parameter name="max_walkers"> 0 </parameter-->
|
||||
<parameter name="reconfiguration"> yes </parameter>
|
||||
<parameter name="warmupSteps"> 250 </parameter>
|
||||
<parameter name="timestep"> 0.001 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 5 </parameter>
|
||||
<parameter name="nonlocalmoves"> yes </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
Loading…
Reference in New Issue