mirror of https://github.com/QMCPACK/qmcpack.git
284 lines
7.4 KiB
CMake
284 lines
7.4 KiB
CMake
#
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# LiH solid einspline wavefunction tests for different k-points
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# Wavefunctions from quantum espresso. Reference energies obtained via pw2casino option
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#
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list(APPEND LIH_GAMMA_SCALARS "kinetic" "7.4145221704067854 0.024")
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list(APPEND LIH_GAMMA_SCALARS "localecp" "-11.718808431876706 0.025")
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list(APPEND LIH_GAMMA_SCALARS "samples" "1600000 0.0")
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# LIST(APPEND LIH_GAMMA_SCALARS "flux" "0.0 0.05")
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qmc_run_and_check(
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short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
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hf_vmc_LiH-gamma
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hf_vmc_LiH-gamma.xml
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1
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16
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TRUE
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0
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LIH_GAMMA_SCALARS # VMC
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)
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qmc_run_and_check(
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short-LiH_solid_1x1x1_pp-gamma-drift-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
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hf_vmc_LiH-gamma-drift
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hf_vmc_LiH-gamma-drift.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_GAMMA_SCALARS # VMC
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)
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list(APPEND LIH_X_SCALARS "kinetic" "7.3772282047321536 0.024")
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list(APPEND LIH_X_SCALARS "localecp" "-11.414410381100344 0.025")
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list(APPEND LIH_X_SCALARS "samples" "1600000 0.0")
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# LIST(APPEND LIH_X_SCALARS "flux" "0.0 0.05")
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qmc_run_and_check(
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short-LiH_solid_1x1x1_pp-x-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
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hf_vmc_LiH-x
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hf_vmc_LiH-x.xml
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1
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16
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TRUE
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0
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LIH_X_SCALARS # VMC
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)
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qmc_run_and_check(
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short-LiH_solid_1x1x1_pp-x-drift-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
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hf_vmc_LiH-x-drift
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hf_vmc_LiH-x-drift.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_X_SCALARS # VMC
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)
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# Hybridrep is not implemented in legacy CUDA but should be correctly error trapped
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qmc_run_and_check(
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short-LiH_solid_1x1x1_hybridrep_pp-x-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
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hf_vmc_LiH-x
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hf_vmc_LiH-x_hybridrep.xml
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1
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16
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TRUE
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0
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LIH_X_SCALARS # VMC
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)
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# Arbitrary k-point requires complex build to run. Ensure fails with real/non-complex build
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list(APPEND LIH_ARB_SCALARS "kinetic" "7.4201207734399359 0.024")
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list(APPEND LIH_ARB_SCALARS "localecp" "-11.615276430529056 0.025")
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list(APPEND LIH_ARB_SCALARS "samples" "1600000 0.0") # samples
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# LIST(APPEND LIH_ARB_SCALARS "flux" "0.0 0.05")
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if(QMC_COMPLEX)
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set(LIH_ARB_SUCCEED TRUE)
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else()
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set(LIH_ARB_SUCCEED FALSE)
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endif()
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qmc_run_and_check(
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short-LiH_solid_1x1x1_pp-arb-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
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hf_vmc_LiH-arb
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hf_vmc_LiH-arb.xml
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1
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16
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${LIH_ARB_SUCCEED}
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0
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LIH_ARB_SCALARS # VMC
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)
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qmc_run_and_check(
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short-LiH_solid_1x1x1_pp-arb-drift-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
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hf_vmc_LiH-arb-drift
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hf_vmc_LiH-arb-drift.xml
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1
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16
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${LIH_ARB_SUCCEED}
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0
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LIH_ARB_SCALARS # VMC
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)
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# multi-slater determinant requires complex build to run. Ensure fails with real/non-complex build
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list(APPEND LIH_MD_GAMMA_SCALARS "totenergy" "-8.489858484145001 0.004")
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if(QMC_COMPLEX)
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qmc_run_and_check(
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short-LiH_solid_1x1x1_pp-gamma-vmc_msdj
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"${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
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md_cc_vmc_LiH-gamma
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md_cc_vmc_LiH-gamma.xml
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1
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16
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TRUE
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1
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LIH_MD_GAMMA_SCALARS # VMC
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)
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else()
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qmc_run_and_check(
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short-LiH_solid_1x1x1_pp-gamma-vmc_msdj
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"${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
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md_rc_vmc_LiH-gamma
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md_rc_vmc_LiH-gamma.xml
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1
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16
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TRUE
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1
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LIH_MD_GAMMA_SCALARS # VMC
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)
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endif()
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# DMC tests for LiH, locality and non-local (t-moves) variants
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list(APPEND LIH_GAMMA_DMC_SCALARS "totenergy" "-8.54823 0.004")
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qmc_run_and_check(
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short-LiH_solid_1x1x1_pp-gamma-dmc-hf_noj
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"${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
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hf_vmc_dmc_short_LiH-gamma
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hf_vmc_dmc_short_LiH-gamma.xml
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1
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16
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TRUE
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1
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LIH_GAMMA_DMC_SCALARS # DMC
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)
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list(APPEND LIH_X_DMC_SCALARS "totenergy" "-8.31413 0.005")
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qmc_run_and_check(
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short-LiH_solid_1x1x1_pp-x-dmc-hf_noj
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"${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
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hf_vmc_dmc_short_LiH-x
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hf_vmc_dmc_short_LiH-x.xml
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1
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16
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TRUE
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1
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LIH_X_DMC_SCALARS # DMC
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)
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list(APPEND LIH_ARB_DMC_SCALARS "totenergy" "-8.45401 0.004")
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qmc_run_and_check(
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short-LiH_solid_1x1x1_pp-arb-dmc-hf_noj
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"${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
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hf_vmc_dmc_short_LiH-arb
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hf_vmc_dmc_short_LiH-arb.xml
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1
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16
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${LIH_ARB_SUCCEED}
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1
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LIH_ARB_DMC_SCALARS # DMC
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)
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list(APPEND LIH_GAMMA_DMCNL_SCALARS "totenergy" "-8.54979 0.004")
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qmc_run_and_check(
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short-LiH_solid_1x1x1_pp-gamma-dmcnl-hf_noj
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"${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
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hf_vmc_dmcnl_short_LiH-gamma
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hf_vmc_dmcnl_short_LiH-gamma.xml
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1
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16
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TRUE
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1
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LIH_GAMMA_DMCNL_SCALARS # DMC
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)
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list(APPEND LIH_X_DMCNL_SCALARS "totenergy" "-8.31369 0.004")
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qmc_run_and_check(
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short-LiH_solid_1x1x1_pp-x-dmcnl-hf_noj
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"${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
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hf_vmc_dmcnl_short_LiH-x
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hf_vmc_dmcnl_short_LiH-x.xml
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1
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16
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TRUE
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1
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LIH_X_DMCNL_SCALARS # DMC
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)
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list(APPEND LIH_ARB_DMCNL_SCALARS "totenergy" "-8.45174 0.004")
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qmc_run_and_check(
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short-LiH_solid_1x1x1_pp-arb-dmcnl-hf_noj
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"${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
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hf_vmc_dmcnl_short_LiH-arb
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hf_vmc_dmcnl_short_LiH-arb.xml
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1
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16
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${LIH_ARB_SUCCEED}
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1
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LIH_ARB_DMCNL_SCALARS # DMC
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)
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# Deterministic test
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if(QMC_MIXED_PRECISION)
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list(APPEND DET_LIH_GAMMA_SCALARS "totenergy" "-8.99301725 0.00001597")
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list(APPEND DET_LIH_GAMMA_SCALARS "kinetic" "7.42550431 0.00001588")
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list(APPEND DET_LIH_GAMMA_SCALARS "potential" "-16.41852156 0.000005")
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list(APPEND DET_LIH_GAMMA_SCALARS "eeenergy" "-1.39002015 0.000001")
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list(APPEND DET_LIH_GAMMA_SCALARS "ionion" "-3.68928007 0.000001")
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list(APPEND DET_LIH_GAMMA_SCALARS "localecp" "-11.33922134 0.000005")
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list(APPEND DET_LIH_GAMMA_SCALARS "samples" "9 0.0")
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list(APPEND DET_LIH_GAMMA_SCALARS "flux" "0.04160754 0.00002925")
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else()
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list(APPEND DET_LIH_GAMMA_SCALARS "totenergy" "-8.99302939 0.000001")
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list(APPEND DET_LIH_GAMMA_SCALARS "kinetic" "7.42549769 0.000001")
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list(APPEND DET_LIH_GAMMA_SCALARS "potential" "-16.41852708 0.000001")
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list(APPEND DET_LIH_GAMMA_SCALARS "eeenergy" "-1.39001949 0.000001")
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list(APPEND DET_LIH_GAMMA_SCALARS "ionion" "-3.68927959 0.000001")
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list(APPEND DET_LIH_GAMMA_SCALARS "localecp" "-11.33922800 0.000001")
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list(APPEND DET_LIH_GAMMA_SCALARS "samples" "9 0.0")
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list(APPEND DET_LIH_GAMMA_SCALARS "flux" "0.04162024 0.000001")
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endif()
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qmc_run_and_check(
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deterministic-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
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det_hf_vmc_LiH-gamma
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det_hf_vmc_LiH-gamma.xml
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1
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1
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TRUE
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0
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DET_LIH_GAMMA_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_solid_1x1x1_pp-gamma-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
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det_ensemble_blocks_hf_vmc_LiH-gamma
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det_ensemble_blocks_hf_vmc_LiH-gamma.txt
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4
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1
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TRUE)
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qmc_run_and_check(
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deterministic-ensemble_blocks_LiH_solid_1x1x1_pp-gamma-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
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det_ensemble_blocks_hf_vmc_LiH-gamma
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det_ensemble_blocks_hf_vmc_LiH-gamma.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_solid_1x1x1_pp-gamma-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
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det_ensemble_blocks_hf_vmc_LiH-gamma
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det_ensemble_blocks_hf_vmc_LiH-gamma.txt
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5
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1
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TRUE)
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