mirror of https://github.com/QMCPACK/qmcpack.git
92 lines
2.4 KiB
CMake
92 lines
2.4 KiB
CMake
if(NOT QMC_COMPLEX)
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#
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# LiH molecule gaussian tests, all electron using Gamess
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# Energy from Gamess: E=-7.9873236457
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#
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# "kinetic" "7.991319 0.000066") # kinetic energy
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# "totenergy" "-7.9873131 0.0000088 ") # total energy
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# "eeenergy" "3.488823 0.000010") # e-e energy
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# "samples" "79134720000 0.0") # samples
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list(APPEND LIH_SHORT "kinetic" "7.991319 0.012") # kinetic energy
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list(APPEND LIH_SHORT "totenergy" "-7.9873131 0.0015") # total energy
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list(APPEND LIH_SHORT "eeenergy" "3.488823 0.00086") # e-e energy
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list(APPEND LIH_SHORT "samples" "9600000 0.0") # samples
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qmc_run_and_check(
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short-LiH_ae_gms-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_gms"
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vmc_short_noj
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vmc_short_noj.in.xml
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1
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16
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TRUE
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0
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LIH_SHORT # VMC
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)
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list(APPEND LIH_LONG "kinetic" "7.991319 0.0045") # kinetic energy
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list(APPEND LIH_LONG "totenergy" "-7.9873131 0.00052") # total energy
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list(APPEND LIH_LONG "eeenergy" "3.488823 0.00027") # e-e energy
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list(APPEND LIH_LONG "samples" "96000000 0.0") # samples
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qmc_run_and_check(
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long-LiH_ae_qp-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_gms"
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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_LONG # VMC
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)
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# estimator tests
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include("${qmcpack_SOURCE_DIR}/CMake/python.cmake")
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check_python_reqs("numpy;h5py" diamond-estimator add_tests)
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if(add_tests)
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simple_run_and_check(
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short-LiH_ae-vmc_hf_noj_estimator_energydensity_voronoi
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_gms"
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vmc_noj_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_noj_edens_vor_short
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-r
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qmc-ref/vmc_noj_edens_vor_short.s000.stat_ref_energydensity.dat)
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simple_run_and_check(
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long-LiH_ae-vmc_hf_noj_estimator_energydensity_voronoi
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_gms"
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vmc_noj_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_noj_edens_vor_long
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-r
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qmc-ref/vmc_noj_edens_vor_long.s000.stat_ref_energydensity.dat)
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endif()
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else()
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message(VERBOSE
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"Skipping LiH_ae tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
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endif()
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