mirror of https://github.com/QMCPACK/qmcpack.git
81 lines
2.6 KiB
CMake
81 lines
2.6 KiB
CMake
if(NOT MIXED_PRECISION)
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if(NOT QMC_COMPLEX)
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set(OFEXT "_real")
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else()
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set(OFEXT "_comp")
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endif()
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simple_run_and_check(short-bccH_2x2x2_ae-grad_lap "${qmcpack_SOURCE_DIR}/tests/solids/bccH_2x2x2_ae" grad_lap.xml 1 1
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check_grad_lap.py)
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simple_run_and_check(short-bccH_2x2x2_ae-deriv "${qmcpack_SOURCE_DIR}/tests/solids/bccH_2x2x2_ae" deriv.xml 1 1
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check_deriv.py)
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simple_run_and_check(short-bccH_2x2x2_ae-gamma-deriv "${qmcpack_SOURCE_DIR}/tests/solids/bccH_2x2x2_ae"
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gamma_deriv.xml 1 1 check_deriv.py)
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simple_run_and_check(
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deterministic-bccH_2x2x2_ae_bf-opt
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_2x2x2_ae"
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det_qmc-bf-opt.in.xml
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1
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1
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check_opt.py
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-s
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1
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-p
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det_qmc-bf-opt
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-r
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./qmc-ref/ref_det_qmc-bf-opt${OFEXT}.s001.opt.xml)
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list(APPEND SHORT_BCCH_SCALARS "totenergy" "-6.60791746 0.0163198")
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list(APPEND SHORT_BCCH_SCALARS "kinetic" "11.38644428 0.0049810")
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list(APPEND SHORT_BCCH_SCALARS "potential" "-17.99436173 0.017268")
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list(APPEND SHORT_BCCH_SCALARS "eeenergy" "-6.20440454 0.0094955")
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list(APPEND SHORT_BCCH_SCALARS "ionion" "-10.94265693 0.000001")
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qmc_run_and_check(
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short-bccH_2x2x2_ae-vmc_bf
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_2x2x2_ae"
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qmc-short-bf
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qmc-short-bf.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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SHORT_BCCH_SCALARS # VMC
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)
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if(QMC_COMPLEX)
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list(APPEND DET_BCCH_SCALARS "totenergy" "-9.57376312 0.000005")
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list(APPEND DET_BCCH_SCALARS "kinetic" "10.70861765 0.000005")
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list(APPEND DET_BCCH_SCALARS "potential" "-20.28238077 0.000005")
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list(APPEND DET_BCCH_SCALARS "eeenergy" "-4.61991384 0.000005")
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list(APPEND DET_BCCH_SCALARS "ionion" "-10.94265693 0.000005")
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list(APPEND DET_BCCH_SCALARS "samples" "9 0.0")
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else()
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list(APPEND DET_BCCH_SCALARS "totenergy" "-5.11664519 0.000005")
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list(APPEND DET_BCCH_SCALARS "kinetic" "13.23592269 0.000005")
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list(APPEND DET_BCCH_SCALARS "potential" "-18.35256788 0.000005")
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list(APPEND DET_BCCH_SCALARS "eeenergy" "-6.18374423 0.000005")
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list(APPEND DET_BCCH_SCALARS "ionion" "-10.94265693 0.000005")
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list(APPEND DET_BCCH_SCALARS "samples" "9 0.0")
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endif()
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qmc_run_and_check(
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deterministic-bccH_2x2x2_ae-vmc_bf
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_2x2x2_ae"
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det_qmc-bf-opt
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det_qmc-bf-opt.in.xml
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1
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1
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TRUE
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2
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DET_BCCH_SCALARS # VMC
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)
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else()
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message(VERBOSE "Skipping bccH_2x2x2_ae derivative and optimization tests in mixed precision (QMC_MIXED_PRECISION=1)")
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endif(NOT MIXED_PRECISION)
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