mirror of https://github.com/QMCPACK/qmcpack.git
266 lines
9.1 KiB
CMake
266 lines
9.1 KiB
CMake
if(NOT QMC_COMPLEX)
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# VMC short run with no Jastrows and UN-Truncated WF
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# Compare directly to sCI Variational Energy of: E=-8.04250444504137
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#Data generated using utils/make_ref_data.sh LiH_ae_MSD_NOJ_SHORT qmc-ref/vmc_short_noj.s000.scalar.dat qmc-ref/qmc-ref-vmc-long-noj.s000.scalar.dat
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list(APPEND LiH_ae_MSD_NOJ_SHORT_SCALARS "totenergy" "-8.042553312461 0.002407485304")
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list(APPEND LiH_ae_MSD_NOJ_SHORT_SCALARS "variance" "1.245679324458 0.07")
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list(APPEND LiH_ae_MSD_NOJ_SHORT_SCALARS "kinetic" "8.004096666221 0.066070685701")
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list(APPEND LiH_ae_MSD_NOJ_SHORT_SCALARS "potential" "-16.046649978685 0.066254492826")
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list(APPEND LiH_ae_MSD_NOJ_SHORT_SCALARS "eeenergy" "3.379729221478 0.003550933783")
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list(APPEND LiH_ae_MSD_NOJ_SHORT_SCALARS "ionion" "0.995380119260 0.001000000000")
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qmc_run_and_check(
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short-LiH_ae-vmc_msdj_noj
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
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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_ae_MSD_NOJ_SHORT_SCALARS #VMC
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)
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#
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# VMC short run with Jastrows and Truncated WF
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# Reference VMC run in qmc-ref-vmc-short.s000.scalar.dat
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# VMC short run with Jastrow with 184 Determinants out of 1847.
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#Data generated using utils/make_ref_data.sh LiH_ae_MSD qmc-ref/vmc_short.s000.scalar.dat qmc-ref/qmc-ref-vmc-long.s000.scalar.dat
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list(APPEND LiH_ae_MSD_SHORT_SCALARS "totenergy" "-8.035845817205 0.000819929165")
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list(APPEND LiH_ae_MSD_SHORT_SCALARS "variance" "0.255494207230 0.003183663838")
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list(APPEND LiH_ae_MSD_SHORT_SCALARS "kinetic" "8.151755889083 0.036091574258")
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list(APPEND LiH_ae_MSD_SHORT_SCALARS "potential" "-16.187601706300 0.035811850526")
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list(APPEND LiH_ae_MSD_SHORT_SCALARS "eeenergy" "3.262235428602 0.002235254233")
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list(APPEND LiH_ae_MSD_SHORT_SCALARS "ionion" "0.995380119260 0.001000000000")
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qmc_run_and_check(
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short-LiH_ae-vmc_msdj
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
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vmc_short
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vmc_short.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_ae_MSD_SHORT_SCALARS # VMC
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)
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#
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# VMC short run with Jastrows and optimized 184 determinants read from previously saved coefficients
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# Purpose: Reading and Replacing optimized Coeffs from previously optimized run.
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#Data generated using utils/make_ref_data.sh make_ref_data.sh LiH_ae_MSD_OPT_CI_SHORT qmc-ref/vmc_short_opt_CI.s000.scalar.dat qmc-ref/qmc-ref-vmc-long-opt-CI.s000.scalar.dat
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list(APPEND LiH_ae_MSD_OPT_CI_SHORT_SCALARS "totenergy" "-8.065033555875 0.000853294542")
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list(APPEND LiH_ae_MSD_OPT_CI_SHORT_SCALARS "variance" "0.053562868983 0.003478707706")
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list(APPEND LiH_ae_MSD_OPT_CI_SHORT_SCALARS "kinetic" "8.099258390791 0.045167286002")
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list(APPEND LiH_ae_MSD_OPT_CI_SHORT_SCALARS "potential" "-16.164291946667 0.044848012272")
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list(APPEND LiH_ae_MSD_OPT_CI_SHORT_SCALARS "eeenergy" "3.346222009202 0.002397327879")
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list(APPEND LiH_ae_MSD_OPT_CI_SHORT_SCALARS "ionion" "0.995380119260 0.001000000000")
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qmc_run_and_check(
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short-LiH_ae-vmc_msdj_optCI
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
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vmc_short_opt_CI
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vmc_short_opt_CI.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_ae_MSD_OPT_CI_SHORT_SCALARS # VMC
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)
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#
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# VMC Long run with Jastrows and Truncated WF
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# Reference VMC run in qmc-ref-vmc-long.s000.scalar.dat
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# VMC long run with Jastrow with 184 Determinants out of 1847.
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#Data generated using utils/make_ref_data.sh LiH_ae_MSD qmc-ref/vmc_long.s000.scalar.dat qmc-ref/qmc-ref-vmc-long.s000.scalar.dat
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list(APPEND LiH_ae_MSD_SCALARS "totenergy" "-8.035845817205 0.000266400021")
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list(APPEND LiH_ae_MSD_SCALARS "variance" "0.255494207230 0.000880077660")
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list(APPEND LiH_ae_MSD_SCALARS "kinetic" "8.151755889083 0.015127181063")
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list(APPEND LiH_ae_MSD_SCALARS "potential" "-16.187601706300 0.015063626138")
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list(APPEND LiH_ae_MSD_SCALARS "eeenergy" "3.262235428602 0.000802865851")
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list(APPEND LiH_ae_MSD_SCALARS "ionion" "0.995380119260 0.001000000000")
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qmc_run_and_check(
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long-LiH_ae-vmc_msdj
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
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vmc_long
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vmc_long.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_ae_MSD_SCALARS # VMC
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)
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#
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# VMC Long run with no Jastrows and UN-Truncated WF
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# Compare directly to sCI Variational Energy of: E=-8.04250444504137
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#Data generated using utils/make_ref_data.sh LiH_ae_MSD_NOJ qmc-ref/vmc_long_noj.s000.scalar.dat qmc-ref/qmc-ref-vmc-long-noj.s000.scalar.dat
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list(APPEND LiH_ae_MSD_NOJ_SCALARS "HartreeFock" "-8.04250444504137 0.0")
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list(APPEND LiH_ae_MSD_NOJ_SCALARS "totenergy" "-8.042553312461 0.000488533041")
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list(APPEND LiH_ae_MSD_NOJ_SCALARS "variance" "1.245679324458 0.048598851230")
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list(APPEND LiH_ae_MSD_NOJ_SCALARS "kinetic" "8.004096666221 0.014528024773")
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list(APPEND LiH_ae_MSD_NOJ_SCALARS "potential" "-16.046649978685 0.014554358540")
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list(APPEND LiH_ae_MSD_NOJ_SCALARS "eeenergy" "3.379729221478 0.000841913994")
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list(APPEND LiH_ae_MSD_NOJ_SCALARS "ionion" "0.995380119260 0.001000000000")
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qmc_run_and_check(
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long-LiH_ae-vmc_msdj_noj
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
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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_ae_MSD_NOJ_SCALARS # VMC
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)
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#
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# VMC Long run with Jastrows and optimized 184 determinants read from previously saved coefficients
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# Purpose: Reading and Replacing optimized Coeffs from previously optimized run.
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#Data generated using utils/make_ref_data.sh make_ref_data.sh LiH_ae_MSD_OPT_CI qmc-ref/vmc_long_opt_CI.s000.scalar.dat qmc-ref/qmc-ref-vmc-long-opt-CI.s000.scalar.dat
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list(APPEND LiH_ae_MSD_OPT_CI_SCALARS "totenergy" "-8.065033555875 0.000289417316")
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list(APPEND LiH_ae_MSD_OPT_CI_SCALARS "variance" "0.053562868983 0.000909787243")
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list(APPEND LiH_ae_MSD_OPT_CI_SCALARS "kinetic" "8.099258390791 0.012893891746")
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list(APPEND LiH_ae_MSD_OPT_CI_SCALARS "potential" "-16.164291946667 0.012803640465")
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list(APPEND LiH_ae_MSD_OPT_CI_SCALARS "eeenergy" "3.346222009202 0.000692976585")
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list(APPEND LiH_ae_MSD_OPT_CI_SCALARS "ionion" "0.995380119260 0.001000000000")
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qmc_run_and_check(
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long-LiH_ae-vmc_msdj_optCI
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
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vmc_long_opt_CI
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vmc_long_opt_CI.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_ae_MSD_OPT_CI_SCALARS # VMC
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)
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# Minimal test of ensemble run
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# No check on results
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# Arrange for "imbalanced" ensemble and assume will crash or hang/timeout on major error
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# Should abort if number of MPI tasks is smaller than ensemble
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qmc_run_and_check(
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deterministic-ensemble_blocks_LiH_ae-vmc_msdj
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
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det_ensemble_blocks_vmc_msdj
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det_ensemble_blocks_vmc_msdj.txt
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4
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1
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TRUE)
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qmc_run_and_check(
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deterministic-ensemble_blocks_LiH_ae-vmc_msdj
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
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det_ensemble_blocks_vmc_msdj
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det_ensemble_blocks_vmc_msdj.txt
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3
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1
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FALSE)
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qmc_run_and_check(
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deterministic-ensemble_blocks_LiH_ae-vmc_msdj
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
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det_ensemble_blocks_vmc_msdj
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det_ensemble_blocks_vmc_msdj.txt
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5
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1
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TRUE)
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# self-healing deterministic vmc tests
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check_python_reqs("numpy;h5py" estimator-sh_coeff add_tests)
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if(add_tests)
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if(QMC_MIXED_PRECISION)
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simple_run_and_check(
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deterministic-LiH_ae_msdj_legacy-vmc-estimator-sh_coeff
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
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det_vmc_sh_legacy.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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sh_coeff
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-a
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2e-6
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-e
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0
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-c
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5
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-p
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det_vmc_sh_legacy
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-r
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qmc-ref/det_vmc_sh.s000.stat_ref_sh_coeff.dat)
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simple_run_and_check(
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deterministic-LiH_ae_msdj_batched-vmc-estimator-sh_coeff
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
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det_vmc_sh_batched.in.xml
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4
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4
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check_stats.py
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-s
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0
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-q
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sh_coeff
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-a
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2e-6
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-e
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0
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-c
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5
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-p
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det_vmc_sh_batched
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-r
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qmc-ref/det_vmc_sh.s000.stat_ref_sh_coeff.dat)
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else()
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simple_run_and_check(
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deterministic-LiH_ae_msdj_legacy-vmc-estimator-sh_coeff
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
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det_vmc_sh_legacy.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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sh_coeff
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-a
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1e-8
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-e
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0
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-c
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5
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-p
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det_vmc_sh_legacy
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-r
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qmc-ref/det_vmc_sh.s000.stat_ref_sh_coeff.dat)
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simple_run_and_check(
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deterministic-LiH_ae_msdj_batched-vmc-estimator-sh_coeff
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"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
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det_vmc_sh_batched.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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sh_coeff
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-a
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1e-8
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-e
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0
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-c
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5
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-p
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det_vmc_sh_batched
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-r
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qmc-ref/det_vmc_sh.s000.stat_ref_sh_coeff.dat)
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endif()
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endif()
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else()
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message(VERBOSE
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"Skipping LiH_ae_MSD tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
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endif()
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