mirror of https://github.com/QMCPACK/qmcpack.git
430 lines
9.4 KiB
CMake
430 lines
9.4 KiB
CMake
if(NOT QMC_COMPLEX)
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#
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# 4 H atom cluster gaussian tests, all electron
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# Also check results for different number of mpi tasks and threads keeping total constant
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#
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list(APPEND H4_OPT_SCALARS "totenergy" "-2.140786 0.0009") # total energy
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qmc_run_and_check(
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short-H4-opt-linear
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-linear
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optm-linear.xml
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16
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1
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${SUCCESS_STATUS_MP}
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5
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H4_OPT_SCALARS # OPT step 5
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)
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qmc_run_and_check(
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short-H4-opt-linear-rescale
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-linear-rescale
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optm-linear-rescale.xml
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4
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4
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${SUCCESS_STATUS_MP}
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5
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H4_OPT_SCALARS # OPT step 5
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)
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qmc_run_and_check(
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short-H4-opt-linear-linemin
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-linear-linemin
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optm-linear-linemin.xml
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16
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1
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${SUCCESS_STATUS_MP}
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5
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H4_OPT_SCALARS # OPT step 5
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)
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if(BUILD_LMYENGINE_INTERFACE)
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qmc_run_and_check(
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short-H4-opt-adaptive
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-adaptive
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optm-adaptive.xml
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16
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1
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${SUCCESS_STATUS_MP}
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5
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H4_OPT_SCALARS # OPT step 5
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)
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qmc_run_and_check(
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short-H4-opt-adaptive
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-adaptive
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optm-adaptive.xml
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1
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16
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${SUCCESS_STATUS_MP}
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5
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H4_OPT_SCALARS # OPT step 5
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)
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#
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# H4 starting from perturbed orbitals, using optimizable determinants, and the adaptive linear method
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#
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list(APPEND H4_ORB_OPT_SCALARS "totenergy" "-2.0889 0.004") # total energy
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qmc_run_and_check(
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short-H4-RHF-orb-opt
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4
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H4_RHF_orb_opt.xml
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16
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1
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${SUCCESS_STATUS_MP}
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14
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H4_ORB_OPT_SCALARS # Final VMC step
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TRUE)
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qmc_run_and_check(
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short-H4-orb-opt
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4
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H4_orb_opt.xml
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16
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1
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${SUCCESS_STATUS_MP}
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14
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H4_ORB_OPT_SCALARS # Final VMC step
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TRUE)
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qmc_run_and_check(
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short-H4-orb-opt
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4
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H4_orb_opt.xml
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1
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16
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${SUCCESS_STATUS_MP}
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14
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H4_ORB_OPT_SCALARS # Final VMC step
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TRUE)
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#
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# H4 starting from converged wave function, doing a quick adaptive linear method run (using the same
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# spo set for both spin-up and spin-down determinants) and then doing a DMC calculation
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#
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list(APPEND H4_ORB_OPT_DMC_SCALARS "totenergy" "-2.191461 0.007") # total energy
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qmc_run_and_check(
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short-H4-orb-opt-dmc
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4
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H4_orb_opt_dmc.xml
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16
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1
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${SUCCESS_STATUS_MP}
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3
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H4_ORB_OPT_DMC_SCALARS # Test the DMC results
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TRUE)
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qmc_run_and_check(
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short-H4-orb-opt-dmc
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4
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H4_orb_opt_dmc.xml
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1
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16
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${SUCCESS_STATUS_MP}
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3
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H4_ORB_OPT_DMC_SCALARS # Test the DMC results
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TRUE)
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#
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# H4 starting from unoptimized CIS coefficients, targeting the first excited state, and using the adaptive linear method
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#
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list(APPEND H4_CJS_SCALARS "totenergy" "-2.0438 0.0045") # total energy
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qmc_run_and_check(
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short-H4-cjs
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4
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H4_cjs_vmc.xml
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16
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1
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${SUCCESS_STATUS_MP}
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0
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H4_CJS_SCALARS
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TRUE)
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else()
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message(
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VERBOSE
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"Skipping H4_ae adaptive optimizer tests because lmyengine interface was not built (BUILD_LMYENGINE_INTERFACE=0)")
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endif(BUILD_LMYENGINE_INTERFACE)
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list(APPEND H4_DESCENT_SCALARS "totenergy" "-2.047099 0.005")
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qmc_run_and_check(
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short-H4-descent
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-descent
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optm-descent.xml
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16
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1
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${SUCCESS_STATUS_MP}
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9
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H4_DESCENT_SCALARS
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TRUE)
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qmc_run_and_check(
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short-H4-descent
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-descent
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optm-descent.xml
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1
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16
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${SUCCESS_STATUS_MP}
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9
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H4_DESCENT_SCALARS
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TRUE)
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list(APPEND H4_TARGET_DESCENT_SCALARS "totenergy" "-2.04604154 0.0045")
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qmc_run_and_check(
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short-H4-target-descent
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-target-descent
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optm-target-descent.xml
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16
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1
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${SUCCESS_STATUS_MP}
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9
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H4_TARGET_DESCENT_SCALARS
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TRUE)
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qmc_run_and_check(
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short-H4-target-descent
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-target-descent
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optm-target-descent.xml
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1
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16
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${SUCCESS_STATUS_MP}
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9
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H4_TARGET_DESCENT_SCALARS
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TRUE)
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list(APPEND H4_HYBRID_SCALARS "totenergy" "-2.140736 0.003")
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qmc_run_and_check(
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short-H4-hybrid
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-hybrid
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optm-hybrid.xml
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16
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1
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${SUCCESS_STATUS_MP}
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9
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H4_HYBRID_SCALARS
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TRUE)
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qmc_run_and_check(
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short-H4-hybrid
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-hybrid
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optm-hybrid.xml
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1
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16
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${SUCCESS_STATUS_MP}
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9
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H4_HYBRID_SCALARS
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TRUE)
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list(APPEND H4_BATCHED_HYBRID_SCALARS "totenergy" "-2.10456 0.02")
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qmc_run_and_check(
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short-H4-batched-hybrid
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-batched-hybrid
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optm-batched-hybrid.xml
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16
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1
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${SUCCESS_STATUS_MP}
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9
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H4_BATCHED_HYBRID_SCALARS
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TRUE)
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qmc_run_and_check(
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short-H4-batched-hybrid
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-batched-hybrid
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optm-batched-hybrid.xml
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1
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16
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${SUCCESS_STATUS_MP}
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9
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H4_BATCHED_HYBRID_SCALARS
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TRUE)
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list(APPEND H4_TARGET_HYBRID_SCALARS "totenergy" "-2.13527301 0.003")
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qmc_run_and_check(
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short-H4-target-hybrid
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-target-hybrid
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optm-target-hybrid.xml
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16
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1
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${SUCCESS_STATUS_MP}
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9
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H4_TARGET_HYBRID_SCALARS
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TRUE)
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qmc_run_and_check(
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short-H4-target-hybrid
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-target-hybrid
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optm-target-hybrid.xml
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1
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16
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${SUCCESS_STATUS_MP}
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9
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H4_TARGET_HYBRID_SCALARS
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TRUE)
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qmc_run_and_check(
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short-H4-opt-OneShiftOnly
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-OneShiftOnly
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optm-OneShiftOnly.xml
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16
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1
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${SUCCESS_STATUS_MP}
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5
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H4_OPT_SCALARS # OPT step 5
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)
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qmc_run_and_check(
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short-H4-opt-OneShiftOnly
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-OneShiftOnly
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optm-OneShiftOnly.xml
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1
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16
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${SUCCESS_STATUS_MP}
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5
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H4_OPT_SCALARS # OPT step 5
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)
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qmc_run_and_check(
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short-H4-optbatch-OneShiftOnly
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-OneShiftOnly
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optm-batch-OneShiftOnly.xml
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1
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16
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${SUCCESS_STATUS_MP}
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5
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H4_OPT_SCALARS # OPT step 5
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)
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qmc_run_and_check(
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short-H4-optbatch-OneShiftOnly
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-OneShiftOnly
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optm-batch-OneShiftOnly.xml
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2
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4
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${SUCCESS_STATUS_MP}
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5
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H4_OPT_SCALARS # OPT step 5
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)
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qmc_run_and_check(
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short-H4-optbatch-OneShiftOnly
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-OneShiftOnly
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optm-batch-OneShiftOnly.xml
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3
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2
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${SUCCESS_STATUS_MP}
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5
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H4_OPT_SCALARS # OPT step 5
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)
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qmc_run_and_check(
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short-H4-optbatch-OneShiftOnly-general
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-OneShiftOnly-general
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optm-batch-OneShiftOnly-general.xml
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1
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16
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${SUCCESS_STATUS_MP}
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5
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H4_OPT_SCALARS # OPT step 5
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)
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list(APPEND H4_OPT_SCALARS_ONLY_JAS "totenergy" "-2.066504 0.0009") # total energy
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qmc_run_and_check(
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short-H4-opt-OneShiftOnly-onlyjas
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-OneShiftOnly
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optm-OneShiftOnly-onlyjas.xml
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1
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16
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${SUCCESS_STATUS_MP}
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5
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H4_OPT_SCALARS_ONLY_JAS # OPT step 5
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)
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list(APPEND H4_OPT_SCALARS_ONLY_MSD "totenergy" "-2.138635 0.0009") # total energy
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qmc_run_and_check(
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short-H4-opt-OneShiftOnly-onlymsd
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-OneShiftOnly
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optm-OneShiftOnly-onlymsd.xml
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1
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16
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${SUCCESS_STATUS_MP}
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5
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H4_OPT_SCALARS_ONLY_MSD # OPT step 5
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)
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qmc_run_and_check(
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short-H4-optbatch-OneShiftOnly-multistep
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-OneShiftOnly
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optm-OneShiftOnly-multistep.xml
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1
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16
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${SUCCESS_STATUS_MP}
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11
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H4_OPT_SCALARS_ONLY_MSD # OPT step 011
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)
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qmc_run_and_check(
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deterministic-input_check-invalid_variational_subset
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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H4-OneShiftOnly
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det-input-check-optm-invalid-subset.xml
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2
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1
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FALSE)
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run_qmc_app(
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deterministic-check-eigenvalue-choice
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"${qmcpack_SOURCE_DIR}/tests/molecules/H4_ae"
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1
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1
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TEST_ADDED_EIGENVALUE_CHOICE
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""
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det-check-eigenvalue-choice.xml
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)
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# Check that the general eigenvalue solver was chosen. Overwrite the usual passing regular expression.
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set_property(TEST deterministic-check-eigenvalue-choice PROPERTY PASS_REGULAR_EXPRESSION "Using generalized eigenvalue solver")
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if (NOT ${SUCCESS_STATUS_MP})
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set_property(TEST deterministic-check-eigenvalue-choice PROPERTY WILL_FAIL TRUE)
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endif()
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else()
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message(VERBOSE "Skipping H4_ae tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
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endif()
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