mirror of https://github.com/QMCPACK/qmcpack.git
323 lines
9.3 KiB
CMake
323 lines
9.3 KiB
CMake
if(NOT QMC_COMPLEX)
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#
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# LiH molecule pseudopotential tests
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#
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list(APPEND LIH_PP_SCALARS "kinetic" "0.6354491487 0.0013")
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list(APPEND LIH_PP_SCALARS "totenergy" "-0.7507264125 0.00043")
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list(APPEND LIH_PP_SCALARS "eeenergy" "0.4814819907 0.00061")
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list(APPEND LIH_PP_SCALARS "potential" "-1.3861755612 0.0013")
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list(APPEND LIH_PP_SCALARS "samples" "1600000 0.0")
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# LIST(APPEND LIH_PP_SCALARS "flux" "0.0 0.0025")
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qmc_run_and_check(
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short-LiH_pp-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_pp"
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vmc_hf_noj
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vmc_hf_noj.in.xml
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1
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16
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TRUE
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0
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LIH_PP_SCALARS # VMC
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)
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#
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# LiH molecule pseudopotential tests with Jastrow from XML
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#
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list(APPEND LIH_PP_XML_SCALARS "kinetic" "0.6714 0.0025")
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list(APPEND LIH_PP_XML_SCALARS "totenergy" "-0.78492 0.0002")
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list(APPEND LIH_PP_XML_SCALARS "eeenergy" "0.42605 0.0015")
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list(APPEND LIH_PP_XML_SCALARS "potential" "-1.4563 0.0022")
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list(APPEND LIH_PP_XML_SCALARS "samples" "320000 0.0")
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# LIST(APPEND LIH_PP_SCALARS "flux" "-0.0082 0.0051")
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qmc_run_and_check(
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short-LiH_pp-vmc_hf_sdj_xml
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_pp"
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vmc_hf_sdj_xml
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vmc_hf_sdj_xml.xml
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1
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16
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TRUE
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0
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LIH_PP_XML_SCALARS # VMC
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)
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qmc_run_and_check(
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short-LiH_pp-vmc_hf_sdj_xml
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_pp"
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vmc_hf_sdj_xml
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vmc_hf_sdj_xml.xml
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16
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1
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TRUE
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0
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LIH_PP_XML_SCALARS # VMC
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)
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qmc_run_and_check(
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short-LiH_pp-vmc_hf_sdj_xml
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_pp"
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vmc_hf_sdj_xml
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vmc_hf_sdj_xml.xml
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4
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4
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TRUE
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0
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LIH_PP_XML_SCALARS # VMC
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)
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#
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# LiH molecule pseudopotential tests with Jastrow from HDF5
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#
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qmc_run_and_check(
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short-LiH_pp-vmc_hf_sdj_hdf5
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_pp"
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vmc_hf_sdj_hdf5
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vmc_hf_sdj_hdf5.xml
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1
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16
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TRUE
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0
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LIH_PP_XML_SCALARS # VMC
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)
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qmc_run_and_check(
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short-LiH_pp-vmc_hf_sdj_hdf5
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_pp"
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vmc_hf_sdj_hdf5
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vmc_hf_sdj_hdf5.xml
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16
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1
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TRUE
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0
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LIH_PP_XML_SCALARS # VMC
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)
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qmc_run_and_check(
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short-LiH_pp-vmc_hf_sdj_hdf5
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_pp"
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vmc_hf_sdj_hdf5
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vmc_hf_sdj_hdf5.xml
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4
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4
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TRUE
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0
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LIH_PP_XML_SCALARS # VMC
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)
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#
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# LiH molecule pseudopotential tests with Jastrow from OLD HDF5
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#
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qmc_run_and_check(
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short-LiH_pp-vmc_hf_sdj_old_hdf5
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_pp"
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vmc_hf_sdj_old-hdf5
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vmc_hf_sdj_old-hdf5.xml
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1
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16
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TRUE
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0
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LIH_PP_XML_SCALARS # VMC
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)
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#
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# Deterministic tests
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#
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# LiH molecule pseudopotential tests
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if(QMC_MIXED_PRECISION)
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list(APPEND DET_LIH_PP_SCALARS "kinetic" "0.14526597 0.00009298")
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list(APPEND DET_LIH_PP_SCALARS "totenergy" "-0.72279678 0.00009313")
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list(APPEND DET_LIH_PP_SCALARS "eeenergy" "0.44908009 0.000001")
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list(APPEND DET_LIH_PP_SCALARS "potential" "-0.86806275 0.000001")
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list(APPEND DET_LIH_PP_SCALARS "ionion" "0.33179336 0.000001")
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list(APPEND DET_LIH_PP_SCALARS "localecp" "-1.64893620 0.00000134")
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list(APPEND DET_LIH_PP_SCALARS "nonlocalecp" "0.00000000 0.000001")
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list(APPEND DET_LIH_PP_SCALARS "samples" "9.00000000 0.0")
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list(APPEND DET_LIH_PP_SCALARS "flux" "1.05207942 0.00018638")
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else()
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list(APPEND DET_LIH_PP_SCALARS "kinetic" "0.14529655 0.000001")
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list(APPEND DET_LIH_PP_SCALARS "totenergy" "-0.72276621 0.000001")
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list(APPEND DET_LIH_PP_SCALARS "eeenergy" "0.44908026 0.000001")
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list(APPEND DET_LIH_PP_SCALARS "potential" "-0.86806275 0.000001")
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list(APPEND DET_LIH_PP_SCALARS "ionion" "0.33179335 0.000001")
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list(APPEND DET_LIH_PP_SCALARS "localecp" "-1.64893636 0.000001")
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list(APPEND DET_LIH_PP_SCALARS "nonlocalecp" "0.00000000 0.000001")
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list(APPEND DET_LIH_PP_SCALARS "samples" "9.00000000 0.0")
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list(APPEND DET_LIH_PP_SCALARS "flux" "1.05201758 0.000001")
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endif()
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qmc_run_and_check(
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deterministic-LiH_pp-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_pp"
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det_vmc_hf_noj
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det_vmc_hf_noj.in.xml
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1
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1
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TRUE
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0
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DET_LIH_PP_SCALARS # VMC
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)
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# LiH molecule pseudopotential tests with Jastrow from XML
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if(QMC_MIXED_PRECISION)
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list(APPEND DET_LIH_PP_XML_SCALARS "kinetic" "0.82744207 0.00027385")
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list(APPEND DET_LIH_PP_XML_SCALARS "totenergy" "-0.78495167 0.00027387")
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list(APPEND DET_LIH_PP_XML_SCALARS "eeenergy" "0.40036895 0.000001")
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list(APPEND DET_LIH_PP_XML_SCALARS "potential" "-1.61249693 0.00000192")
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list(APPEND DET_LIH_PP_XML_SCALARS "ionion" "0.33179338 0.000001")
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list(APPEND DET_LIH_PP_XML_SCALARS "localecp" "-2.39561420 0.00000213")
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list(APPEND DET_LIH_PP_XML_SCALARS "nonlocalecp" "0.05095442 0.000001")
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list(APPEND DET_LIH_PP_XML_SCALARS "samples" "9.00000000 0.0")
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list(APPEND DET_LIH_PP_XML_SCALARS "flux" "-0.44733048 0.00054106")
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else()
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list(APPEND DET_LIH_PP_XML_SCALARS "kinetic" "0.82737098 0.000001")
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list(APPEND DET_LIH_PP_XML_SCALARS "totenergy" "-0.78512613 0.000001")
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list(APPEND DET_LIH_PP_XML_SCALARS "eeenergy" "0.40036884 0.000001")
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list(APPEND DET_LIH_PP_XML_SCALARS "potential" "-1.61249710 0.000001")
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list(APPEND DET_LIH_PP_XML_SCALARS "ionion" "0.33179337 0.000001")
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list(APPEND DET_LIH_PP_XML_SCALARS "localecp" "-2.39561374 0.000001")
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list(APPEND DET_LIH_PP_XML_SCALARS "nonlocalecp" "0.05095443 0.000001")
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list(APPEND DET_LIH_PP_XML_SCALARS "samples" "9.00000000 0.0")
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list(APPEND DET_LIH_PP_XML_SCALARS "flux" "-0.44718758 0.000001")
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endif()
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qmc_run_and_check(
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deterministic-LiH_pp-vmc_hf_sdj_xml
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_pp"
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det_vmc_hf_sdj_xml
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det_vmc_hf_sdj_xml.xml
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1
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1
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TRUE
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0
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DET_LIH_PP_XML_SCALARS # VMC
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)
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# LiH molecule pseudopotential tests with Jastrow from HDF5
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if(QMC_MIXED_PRECISION)
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list(APPEND DET_LIH_PP_HDF5_SCALARS "kinetic" "0.77796918 0.00031073")
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list(APPEND DET_LIH_PP_HDF5_SCALARS "totenergy" "-0.79725042 0.00031023")
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list(APPEND DET_LIH_PP_HDF5_SCALARS "eeenergy" "0.22789440 0.000001")
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list(APPEND DET_LIH_PP_HDF5_SCALARS "potential" "-1.57520943 0.0000022")
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list(APPEND DET_LIH_PP_HDF5_SCALARS "ionion" "0.33179338 0.000001")
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list(APPEND DET_LIH_PP_HDF5_SCALARS "localecp" "-2.13498816 0.00000215")
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list(APPEND DET_LIH_PP_HDF5_SCALARS "nonlocalecp" "0.00009136 0.000001")
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list(APPEND DET_LIH_PP_HDF5_SCALARS "samples" "9.00000000 0.0")
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list(APPEND DET_LIH_PP_HDF5_SCALARS "flux" "-0.31480187 0.0006186")
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else()
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list(APPEND DET_LIH_PP_HDF5_SCALARS "kinetic" "0.77797717 0.000001")
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list(APPEND DET_LIH_PP_HDF5_SCALARS "totenergy" "-0.79723250 0.000001")
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list(APPEND DET_LIH_PP_HDF5_SCALARS "eeenergy" "0.22789450 0.000001")
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list(APPEND DET_LIH_PP_HDF5_SCALARS "potential" "-1.57520957 0.000001")
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list(APPEND DET_LIH_PP_HDF5_SCALARS "ionion" "0.33179337 0.000001")
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list(APPEND DET_LIH_PP_HDF5_SCALARS "localecp" "-2.13498879 0.000001")
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list(APPEND DET_LIH_PP_HDF5_SCALARS "nonlocalecp" "0.00009136 0.000001")
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list(APPEND DET_LIH_PP_HDF5_SCALARS "samples" "9.00000000 0.0")
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list(APPEND DET_LIH_PP_HDF5_SCALARS "flux" "-0.31481816 0.000001")
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endif()
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qmc_run_and_check(
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deterministic-LiH_pp-vmc_hf_sdj_hdf5
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_pp"
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det_vmc_hf_sdj_hdf5
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det_vmc_hf_sdj_hdf5.xml
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1
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1
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TRUE
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0
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DET_LIH_PP_HDF5_SCALARS # VMC
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)
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# estimator tests
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include("${qmcpack_SOURCE_DIR}/CMake/python.cmake")
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check_python_reqs("numpy;h5py" diamond-estimator add_tests)
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if(add_tests)
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simple_run_and_check(
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short-LiH_pp-vmc_hf_sdj_estimator_spindensity
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_pp"
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vmc_hf_sdj_spindens_short.in.xml
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4
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4
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check_stats.py
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-s
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0
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-q
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spindensity
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-e
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2
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-c
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8
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-p
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vmc_hf_sdj_spindens_short
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-r
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qmc_ref/vmc_hf_sdj_spindens_short.s000.stat_ref_spindensity.dat)
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simple_run_and_check(
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long-LiH_pp-vmc_hf_sdj_estimator_spindensity
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_pp"
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vmc_hf_sdj_spindens_long.in.xml
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4
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4
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check_stats.py
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-s
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0
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-q
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spindensity
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-e
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20
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-c
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8
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-p
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vmc_hf_sdj_spindens_long
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-r
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qmc_ref/vmc_hf_sdj_spindens_long.s000.stat_ref_spindensity.dat)
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simple_run_and_check(
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short-LiH_pp-vmc_hf_sdj_estimator_energydensity_voronoi
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_pp"
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vmc_hf_sdj_edens_vor_short.in.xml
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4
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4
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check_stats.py
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-s
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0
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-q
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'energydensity,EDvoronoi'
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-e
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2
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-c
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2
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-p
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vmc_hf_sdj_edens_vor_short
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-r
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qmc_ref/vmc_hf_sdj_edens_vor_short.s000.stat_ref_energydensity.dat)
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simple_run_and_check(
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long-LiH_pp-vmc_hf_sdj_estimator_energydensity_voronoi
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_pp"
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vmc_hf_sdj_edens_vor_long.in.xml
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4
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4
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check_stats.py
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-s
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0
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-q
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'energydensity,EDvoronoi'
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-e
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2
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-c
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2
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-p
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vmc_hf_sdj_edens_vor_long
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-r
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qmc_ref/vmc_hf_sdj_edens_vor_long.s000.stat_ref_energydensity.dat)
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endif()
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else()
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message(VERBOSE "Skipping LiH_pp test because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
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endif()
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