mirror of https://github.com/QMCPACK/qmcpack.git
39 lines
1013 B
CMake
39 lines
1013 B
CMake
if(NOT QMC_COMPLEX)
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if(BUILD_LMYENGINE_INTERFACE)
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#
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# H2 test in a DZV basis set, using optimizable determinants, and the adaptive linear method
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#
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list(APPEND H2_OPT_SCALARS "totenergy" "-1.124563 0.00084") # total energy
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qmc_run_and_check(
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short-H2-orb-opt
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"${qmcpack_SOURCE_DIR}/tests/molecules/H2_ae"
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H2
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h2_orb_opt.xml
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16
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1
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${SUCCESS_STATUS_MP}
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10
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H2_OPT_SCALARS # Final VMC step
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TRUE)
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qmc_run_and_check(
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short-H2-orb-opt-spindepjas
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"${qmcpack_SOURCE_DIR}/tests/molecules/H2_ae"
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H2
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h2_orb_opt_spindepjas.xml
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16
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1
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${SUCCESS_STATUS_MP}
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10
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H2_OPT_SCALARS # Final VMC step
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TRUE)
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else()
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message(VERBOSE "Skipping H2 test because lmyengine interface was not built (BUILD_LMYENGINE_INTERFACE=0)")
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endif(BUILD_LMYENGINE_INTERFACE)
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else()
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message(VERBOSE "Skipping H2 tests because orbital rotation is not supported by complex build (QMC_COMPLEX=1)")
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endif()
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