mirror of https://github.com/QMCPACK/qmcpack.git
48 lines
1.6 KiB
CMake
48 lines
1.6 KiB
CMake
if(NOT QMC_COMPLEX)
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#
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# LiH UHF molecule gaussian tests, all electron using pyscf
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# Also check results for different number of mpi tasks and threads keeping total constant
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# Energy from Pyscf: E=-7.98361527403875
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#
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# "kinetic" "7.991344 0.000065") # kinetic energy
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# "totenergy" "-7.9873125 0.0000086 ") # total energy
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# "eeenergy" "3.488827 0.000010") # e-e energy
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# "samples" "80117760000 0.0") # samples
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list(APPEND LIH_UHF_SHORT "kinetic" "7.991344 0.01") # kinetic energy
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list(APPEND LIH_UHF_SHORT "totenergy" "-7.9873125 0.00062") # total energy
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list(APPEND LIH_UHF_SHORT "eeenergy" "3.488827 0.00089") # e-e energy
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list(APPEND LIH_UHF_SHORT "samples" "9600000 0.0") # samples
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qmc_run_and_check(
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short-LiH_ae_uhf_pyscf-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_pyscf_uhf"
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vmc_short_noj
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vmc_short_noj.in.xml
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1
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16
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TRUE
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0
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LIH_UHF_SHORT # VMC
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)
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list(APPEND LIH_UHF_LONG "kinetic" "7.991344 0.0022") # kinetic energy
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list(APPEND LIH_UHF_LONG "totenergy" "-7.9873125 0.000163") # total energy
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list(APPEND LIH_UHF_LONG "eeenergy" "3.488827 0.00033") # e-e energy
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list(APPEND LIH_UHF_LONG "samples" "96000000 0.0") # samples
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qmc_run_and_check(
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long-LiH_ae_uhf_pyscf-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_pyscf_uhf"
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vmc_long_noj
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vmc_long_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_UHF_LONG # VMC
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)
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else()
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message(VERBOSE
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"Skipping LiH_ae_uhf tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
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endif()
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