mirror of https://github.com/QMCPACK/qmcpack.git
177 lines
3.6 KiB
CMake
177 lines
3.6 KiB
CMake
# Deterministic test for QMC optimizer
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if(MIXED_PRECISION)
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message(VERBOSE "Skipping optimizer deterministic He tests in mixed precision (QMC_MIXED_PRECISION=1)")
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else()
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simple_run_and_check(
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deterministic-He_ae-opt
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"${qmcpack_SOURCE_DIR}/tests/molecules/He_ae"
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det_He_opt.xml
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1
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1
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check_opt.py
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-s
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1
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-p
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det_He_opt
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-r
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reference.det_He_opt.s001.opt.xml)
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simple_run_and_check(
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deterministic-He_ae-opt
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"${qmcpack_SOURCE_DIR}/tests/molecules/He_ae"
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det_He_opt_mwalkers.xml
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1
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16
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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_He_opt_mwalkers
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-r
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reference.det_He_opt_mwalkers_1-16.s001.opt.xml)
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simple_run_and_check(
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deterministic-He_ae-opt
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"${qmcpack_SOURCE_DIR}/tests/molecules/He_ae"
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det_He_opt_mwalkers.xml
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2
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3
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check_opt.py
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-s
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1
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-p
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det_He_opt_mwalkers
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-r
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reference.det_He_opt_mwalkers_2-3.s001.opt.xml)
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list(APPEND He_VMC_SCALARS "totenergy" "-3.25291030 0.000001")
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list(APPEND He_VMC_MWALKERS_1-16_SCALAR "totenergy" "-2.84983901 0.000001")
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list(APPEND He_VMC_MWALKERS_2-3_SCALAR "totenergy" "-2.81743526 0.000001")
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qmc_run_and_check(
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deterministic-He_ae-opt_vmc
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"${qmcpack_SOURCE_DIR}/tests/molecules/He_ae"
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det_He_opt
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det_He_opt.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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He_VMC_SCALARS # VMC
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)
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qmc_run_and_check(
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deterministic-He_ae-opt_vmc-mwalkers
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"${qmcpack_SOURCE_DIR}/tests/molecules/He_ae"
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det_He_opt_mwalkers
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det_He_opt_mwalkers.xml
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1
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16
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TRUE
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2
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He_VMC_MWALKERS_1-16_SCALAR # VMC
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)
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qmc_run_and_check(
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deterministic-He_ae-opt_vmc-mwalkers
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"${qmcpack_SOURCE_DIR}/tests/molecules/He_ae"
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det_He_opt_mwalkers
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det_He_opt_mwalkers.xml
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2
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3
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TRUE
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2
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He_VMC_MWALKERS_2-3_SCALAR # VMC
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)
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# Test batched version of optimizer
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list(APPEND He_batch_VMC_SCALARS "totenergy" "-3.25291030 0.000001")
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list(APPEND He_batch_VMC_MWALKERS_1-16_SCALARS "totenergy" "-2.82592127 0.000001")
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list(APPEND He_batch_VMC_MWALKERS_2-3_SCALARS "totenergy" "-2.92537421 0.000001")
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simple_run_and_check(
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deterministic-He_ae-opt-batch
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"${qmcpack_SOURCE_DIR}/tests/molecules/He_ae"
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det_He_opt_batch.xml
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1
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1
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check_opt.py
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-s
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1
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-p
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det_He_opt_batch
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-r
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reference.det_He_opt.s001.opt.xml)
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simple_run_and_check(
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deterministic-He_ae-opt-batch-mwalkers
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"${qmcpack_SOURCE_DIR}/tests/molecules/He_ae"
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det_He_opt_batch_mwalkers.xml
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1
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16
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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_He_opt_batch_mwalkers
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-r
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reference.det_He_opt_batch_mwalkers_1-16.s001.opt.xml)
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simple_run_and_check(
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deterministic-He_ae-opt-batch-mwalkers
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"${qmcpack_SOURCE_DIR}/tests/molecules/He_ae"
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det_He_opt_batch_mwalkers.xml
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2
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3
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check_opt.py
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-s
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1
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-p
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det_He_opt_batch_mwalkers
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-r
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reference.det_He_opt_batch_mwalkers_2-3.s001.opt.xml)
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qmc_run_and_check(
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deterministic-He_ae-opt_vmc-batch
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"${qmcpack_SOURCE_DIR}/tests/molecules/He_ae"
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det_He_opt_batch
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det_He_opt_batch.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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He_batch_VMC_SCALARS # VMC
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)
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qmc_run_and_check(
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deterministic-He_ae-opt_vmc-batch-mwalkers
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"${qmcpack_SOURCE_DIR}/tests/molecules/He_ae"
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det_He_opt_batch_mwalkers
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det_He_opt_batch_mwalkers.xml
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1
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16
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TRUE
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2
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He_batch_VMC_MWALKERS_1-16_SCALARS # VMC
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)
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qmc_run_and_check(
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deterministic-He_ae-opt_vmc-batch-mwalkers
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"${qmcpack_SOURCE_DIR}/tests/molecules/He_ae"
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det_He_opt_batch_mwalkers
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det_He_opt_batch_mwalkers.xml
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2
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3
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TRUE
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2
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He_batch_VMC_MWALKERS_2-3_SCALARS # VMC
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)
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endif()
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