mirror of https://github.com/QMCPACK/qmcpack.git
108 lines
2.8 KiB
CMake
108 lines
2.8 KiB
CMake
if(NOT QMC_COMPLEX)
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#C2_PP test targets the Multideterminant route of the code. The wavefunction data is stored in a XML format AND HDF5 Format. Both files should be run
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# Energy from QP: E=-10.9015995458600 Ha
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#
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# "kinetic" " 7.74018 0.00065") # kinetic energy
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# "totenergy" " -11.060274 0.000055 ") # total energy
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# "eeenergy" " 12.14369 0.00036") # e-e energy
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# "samples" "67174400 0") # samples
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list(APPEND C2_PP_MSDJ_SHORT "kinetic" "7.74018 0.012") # kinetic energy
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list(APPEND C2_PP_MSDJ_SHORT "totenergy" "-11.060274 0.00099") # total energy
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list(APPEND C2_PP_MSDJ_SHORT "eeenergy" "12.14369 0.0052") # e-e energy
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list(APPEND C2_PP_MSDJ_SHORT "samples" "160000 0.0") # samples
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qmc_run_and_check(
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short-C2_pp_msdj-H5-vmc
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"${qmcpack_SOURCE_DIR}/tests/molecules/C2_pp"
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C2_TZ_PP_SHORT_H5_MSDJ
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vmc_short_pp_msdj-H5.xml
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1
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16
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TRUE
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1
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C2_PP_MSDJ_SHORT # VMC
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)
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qmc_run_and_check(
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short-C2_pp_msdj-H5-msd_no_precompute-vmc
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"${qmcpack_SOURCE_DIR}/tests/molecules/C2_pp"
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C2_TZ_PP_SHORT_H5_MSDJ
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vmc_short_pp_msd_no_precompute_jas-H5.xml
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1
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16
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TRUE
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1
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C2_PP_MSDJ_SHORT # VMC
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)
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qmc_run_and_check(
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short-C2_pp_msdj-XML-vmc
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"${qmcpack_SOURCE_DIR}/tests/molecules/C2_pp"
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C2_TZ_PP_SHORT_XML_MSDJ
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vmc_short_pp_msdj-XML.xml
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1
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16
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TRUE
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1
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C2_PP_MSDJ_SHORT # VMC
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)
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list(APPEND C2_PP_MSDJ_LONG "kinetic" "7.74018 0.0034") # kinetic energy
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list(APPEND C2_PP_MSDJ_LONG "totenergy" "-11.060274 0.00037") # total energy
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list(APPEND C2_PP_MSDJ_LONG "eeenergy" "12.14369 0.0020") # e-e energy
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list(APPEND C2_PP_MSDJ_LONG "samples" "1280000 0.0") # samples
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qmc_run_and_check(
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long-C2_pp_msdj-H5-vmc
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"${qmcpack_SOURCE_DIR}/tests/molecules/C2_pp"
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C2_TZ_PP_LONG_H5_MSDJ
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vmc_long_pp_msdj-H5.xml
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1
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16
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TRUE
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1
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C2_PP_MSDJ_LONG # VMC
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)
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qmc_run_and_check(
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long-C2_pp_msdj-XML-vmc
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"${qmcpack_SOURCE_DIR}/tests/molecules/C2_pp"
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C2_TZ_PP_LONG_XML_MSDJ
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vmc_long_pp_msdj-XML.xml
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1
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16
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TRUE
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1
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C2_PP_MSDJ_LONG # VMC
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)
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if(NOT QMC_MIXED_PRECISION)
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list(APPEND DET_C2_PP_MSDJ_PARAM CIcoeff_4 0.29020162 0.00001)
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list(APPEND DET_C2_PP_MSDJ_PARAM ud_4 0.47996413 0.00001)
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list(APPEND DET_C2_PP_MSDJ_PARAM udC_25 -4.40621245 0.00001)
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qmc_run_and_check_custom_scalar(
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BASE_NAME
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deterministic-C2_pp_msdj-H5-param-grad
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BASE_DIR
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${CMAKE_CURRENT_SOURCE_DIR}
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PREFIX
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C2_TZ_PP_SHORT_H5_MSDJ.param
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INPUT_FILE
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opt_det_pp_msdj-H5-param-grad.xml
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PROCS
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1
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THREADS
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1
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SERIES
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0
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EQUILIBRATION
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0
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SCALAR_VALUES
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DET_C2_PP_MSDJ_PARAM)
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endif()
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else()
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message(VERBOSE "Skipping C2_pp tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
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endif()
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