mirror of https://github.com/QMCPACK/qmcpack.git
989 lines
59 KiB
CMake
989 lines
59 KiB
CMake
# VMC long run with no Jastrows
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# Compare directly to sCI Energy of: E=-21.34158422, T=19.99861447, and V=-41.34019869
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# The other references are from VMC reference runs.
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list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_LONG_SCALARS "totenergy" "-21.34158422 0.0743588132")
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list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_LONG_SCALARS "kinetic" "19.99861447 0.0655952484")
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list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_LONG_SCALARS "potential" "-41.34019869 0.0743588132")
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list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_LONG_SCALARS "eeenergy" "-4.48998595 0.0218346836")
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list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_LONG_SCALARS "localecp" "-13.06854246 0.0827662144")
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list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_LONG_SCALARS "nonlocalecp" "2.05740964 0.0246666124")
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list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_LONG_SCALARS "ionion" "-25.55132719 0.000003")
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qmc_run_and_check(
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long-diamondC_2x1x1-Gaussian_pp_MSD
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp_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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diamondC_2x1x1-Gaussian_pp_MSD_LONG_SCALARS #VMC
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)
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# VMC short run with no Jastrows
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# Compare directly to sCI Energy of: E=-21.34158422, T=19.99861447, and V=-41.34019869
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# The other references are from VMC reference runs.
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list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "totenergy" "-21.34158422 0.234973849712")
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list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "kinetic" "19.99861447 0.207280984944")
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list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "potential" "-41.34019869 0.234973849712")
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list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "eeenergy" "-4.48998595 0.1")
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list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "localecp" "-13.06854246 0.2")
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list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "nonlocalecp" "2.05740964 0.077946495184")
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list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "ionion" "-25.55132719 0.000003")
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qmc_run_and_check(
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short-diamondC_2x1x1-Gaussian_pp_MSD
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp_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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diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS #VMC
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)
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# Deterministic test
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if(QMC_MIXED_PRECISION)
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if(QMC_COMPLEX)
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# VMC
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "totenergy" "-21.36457073 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "kinetic" "18.75860361 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "potential" "-40.12317435 0.0001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "eeenergy" "-4.77761915 0.00003")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "localecp" "-10.90122112 0.0002")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "nonlocalecp" "1.10699937 0.0001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "ionion" "-25.55132413 0.000002")
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#DMC
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "totenergy" "-21.69556787 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "kinetic" "18.36514441 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "potential" "-40.06071229 0.0001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "eeenergy" "-5.32649930 0.00003")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "localecp" "-10.70569492 0.0002")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "1.52281538 0.0001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-25.55132413 0.000002")
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else()
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# VMC
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "totenergy" "-21.00670927 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "kinetic" "20.84452705 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "potential" "-41.85123632 0.0001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "eeenergy" "-4.24910344 0.00003")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "localecp" "-13.65564795 0.0002")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "nonlocalecp" "1.60484851 0.0001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "ionion" "-25.55132413 0.000002")
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#DMC
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "totenergy" "-21.62353122 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "kinetic" "20.66684133 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "potential" "-42.29037255 0.0001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "eeenergy" "-4.94421717 0.00003")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "localecp" "-13.24215237 0.0002")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "1.44733044 0.0001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-25.55132413 0.000002")
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endif()
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else()
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if(QMC_COMPLEX)
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# VMC
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "totenergy" "-21.36458168 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "kinetic" "18.75860076 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "potential" "-40.12318244 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "eeenergy" "-4.77761896 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "localecp" "-10.90122054 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "nonlocalecp" "1.10698394 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "ionion" "-25.55132719 0.000001")
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#DMC
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "totenergy" "-21.69562984 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "kinetic" "18.36514388 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "potential" "-40.06077372 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "eeenergy" "-5.32649923 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "localecp" "-10.70569785 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "1.52275023 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-25.55132719 0.000001")
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else()
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# VMC
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "totenergy" "-21.03866915 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "kinetic" "20.61455762 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "potential" "-41.65322677 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "eeenergy" "-4.40963853 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "localecp" "-13.17860152 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "nonlocalecp" "1.48634016 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "ionion" "-25.55132719 0.000001")
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#DMC
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "totenergy" "-21.21829172 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "kinetic" "18.98312444 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "potential" "-40.20141616 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "eeenergy" "-4.75574225 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "localecp" "-10.90139086 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "1.00704382 0.000001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-25.55132719 0.000001")
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endif()
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endif()
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qmc_run_and_check(
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deterministic-diamondC_2x1x1-Gaussian_pp_MSD
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp_MSD"
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det_vmc_dmc
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det_vmc_dmc.in.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_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS #VMC
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1
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det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS #DMC
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)
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if(QMC_MIXED_PRECISION)
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if(QMC_COMPLEX)
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# VMC without drift
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "totenergy"
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"-21.03266507 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "kinetic"
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"21.53043728 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "potential"
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"-42.56310227 0.0001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "eeenergy"
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"-4.20408649 0.00003")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "ionion"
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"-25.55132413 0.000002")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "localecp"
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"-14.93105730 0.0002")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "nonlocalecp"
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"2.12337515 0.0001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "samples" "144 0.0")
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# VMC with drift
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "totenergy"
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"-21.79244047 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "kinetic"
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"20.34265653 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "potential"
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"-42.13509704 0.0001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "eeenergy"
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"-4.99765058 0.00003")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "ionion"
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"-25.55132413 0.000002")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "localecp"
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"-14.00169909 0.0002")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "nonlocalecp"
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"2.41558627 0.0001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "samples" "144 0.0")
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# DMC
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "totenergy"
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"-21.77438963 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "kinetic"
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"21.72919297 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "potential"
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"-43.50358262 0.0001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "eeenergy"
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"-4.47590829 0.00003")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "ionion"
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"-25.55132413 0.000002")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "localecp"
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"-15.03973198 0.0002")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "nonlocalecp"
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"1.56339129 0.0001")
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else()
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# VMC without drift
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "totenergy"
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"-21.07292465 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "kinetic"
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"20.30465866 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "potential"
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"-41.37758333 0.0001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "eeenergy"
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"-4.43122622 0.00003")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "ionion"
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"-25.55132413 0.000002")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "localecp"
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"-12.89019745 0.0002")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "nonlocalecp"
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"1.49517397 0.0001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "samples" "144.00000000 0.0")
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# VMC with drift
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "totenergy"
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"-21.01757324 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "kinetic"
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"20.30786316 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "potential"
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"-41.32543639 0.0001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "eeenergy"
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"-4.34588506 0.00003")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "ionion"
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"-25.55132413 0.000002")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "localecp"
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"-13.94038870 0.0002")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "nonlocalecp"
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"2.51217101 0.0001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "samples" "144.00000000 0.0")
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# DMC
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "totenergy"
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"-20.84853817 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "kinetic"
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"20.55342353 0.0005")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "potential"
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"-41.40196171 0.0001")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "eeenergy"
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"-4.03628785 0.00003")
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list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "ionion"
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|
"-25.55132413 0.000002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "localecp"
|
|
"-14.32128624 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "nonlocalecp"
|
|
"2.50694602 0.0001")
|
|
endif()
|
|
else()
|
|
if(QMC_COMPLEX)
|
|
# VMC without drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "totenergy"
|
|
"-21.03263547 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "kinetic"
|
|
"21.53043534 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "potential"
|
|
"-42.56307081 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "eeenergy"
|
|
"-4.20408808 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "ionion"
|
|
"-25.55132706 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "localecp"
|
|
"-14.93105741 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "nonlocalecp"
|
|
"2.12340158 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "samples" "144 0.0")
|
|
# VMC with drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "totenergy"
|
|
"-21.79249332 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "kinetic"
|
|
"20.34264322 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "potential"
|
|
"-42.13513654 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "eeenergy"
|
|
"-4.99765165 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "ionion"
|
|
"-25.55132706 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "localecp"
|
|
"-14.00168724 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "nonlocalecp"
|
|
"2.41552925 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "samples" "144 0.0")
|
|
# DMC
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "totenergy"
|
|
"-21.77441682 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "kinetic"
|
|
"21.72916062 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "potential"
|
|
"-43.50357863 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "eeenergy"
|
|
"-4.47591187 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "ionion"
|
|
"-25.55132706 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "localecp"
|
|
"-15.03968077 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "nonlocalecp"
|
|
"1.56334141 0.000001")
|
|
else()
|
|
# VMC without drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "totenergy"
|
|
"-20.52919488 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "kinetic"
|
|
"20.07128892 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "potential"
|
|
"-40.60048380 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "eeenergy"
|
|
"-3.93794601 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "ionion"
|
|
"-25.55132719 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "localecp"
|
|
"-12.96301894 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "nonlocalecp"
|
|
"1.85180834 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "samples" "144.00000000 0.0")
|
|
# VMC with drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "totenergy"
|
|
"-21.16501162 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "kinetic"
|
|
"19.67417373 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "potential"
|
|
"-40.83918534 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "eeenergy"
|
|
"-4.53265658 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "ionion"
|
|
"-25.55132719 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "localecp"
|
|
"-13.36631725 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "nonlocalecp"
|
|
"2.61111536 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "samples" "144.00000000 0.0")
|
|
# DMC
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "totenergy"
|
|
"-20.79231965 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "kinetic"
|
|
"21.05924365 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "potential"
|
|
"-41.85156470 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "eeenergy"
|
|
"-3.83828756 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "ionion"
|
|
"-25.55132719 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "localecp"
|
|
"-16.19033691 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "nonlocalecp"
|
|
"3.72838694 0.000001")
|
|
endif()
|
|
endif()
|
|
|
|
qmc_run_and_check(
|
|
deterministic-diamondC_2x1x1-gaussian_pp_MSD-vmcbatch-dmcbatch-mwalkers_sdj
|
|
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp_MSD"
|
|
det_qmc_vmcbatch_dmcbatch_mwalkers
|
|
det_qmc_vmcbatch_dmcbatch_mwalkers.in.xml
|
|
1
|
|
4
|
|
TRUE
|
|
0
|
|
det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS # VMC without drift
|
|
1
|
|
det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS # VMC with drift
|
|
2
|
|
det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS # DMC
|
|
)
|
|
|
|
if(QMC_MIXED_PRECISION)
|
|
if(QMC_COMPLEX)
|
|
# VMC without drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "totenergy"
|
|
"-21.44268115 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "kinetic"
|
|
"17.50276721 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "potential"
|
|
"-38.94544861 0.0001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "eeenergy"
|
|
"-5.08527221 0.00003")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "ionion"
|
|
"-25.55132413 0.000002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "localecp"
|
|
"-9.83228444 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "nonlocalecp"
|
|
"1.52344166 0.0001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "samples" "144 0.0")
|
|
# VMC with drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "totenergy"
|
|
"-21.28433738 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "kinetic"
|
|
"21.27983264 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "potential"
|
|
"-42.56417009 0.0001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "eeenergy"
|
|
"-4.68529565 0.00003")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "ionion"
|
|
"-25.55132413 0.000002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "localecp"
|
|
"-15.31087459 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "nonlocalecp"
|
|
"2.98333379 0.0001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "samples" "144 0.0")
|
|
# DMC
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "totenergy"
|
|
"-21.73283740 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "kinetic"
|
|
"22.23261547 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "potential"
|
|
"-43.96545291 0.0001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "eeenergy"
|
|
"-4.60729524 0.00003")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "ionion"
|
|
"-25.55132353 0.000002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "localecp"
|
|
"-17.12262279 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "nonlocalecp"
|
|
"3.31579743 0.0001")
|
|
else()
|
|
# VMC without drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "totenergy"
|
|
"-21.24377773 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "kinetic"
|
|
"18.95261961 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "potential"
|
|
"-40.19639737 0.0001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "eeenergy"
|
|
"-5.04910503 0.00003")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "ionion"
|
|
"-25.55132413 0.000002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "localecp"
|
|
"-10.87790041 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "nonlocalecp"
|
|
"1.28194171 0.0001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "samples" "144.00000000 0.0")
|
|
# VMC with drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "totenergy"
|
|
"-21.71080331 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "kinetic"
|
|
"20.92941038 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "potential"
|
|
"-42.64021376 0.0001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "eeenergy"
|
|
"-4.64881369 0.00003")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "ionion"
|
|
"-25.55132413 0.000002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "localecp"
|
|
"-14.32409006 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "nonlocalecp"
|
|
"1.88402361 0.0001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "samples" "144.00000000 0.0")
|
|
# DMC
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "totenergy"
|
|
"-21.60271630 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "kinetic"
|
|
"21.47736273 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "potential"
|
|
"-43.08007903 0.0001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "eeenergy"
|
|
"-4.62934502 0.00003")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "ionion"
|
|
"-25.55132413 0.000002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "localecp"
|
|
"-14.42788710 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "nonlocalecp"
|
|
"1.52848673 0.0001")
|
|
endif()
|
|
else()
|
|
if(QMC_COMPLEX)
|
|
# VMC without drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "totenergy"
|
|
"-21.44265149 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "kinetic"
|
|
"17.50276467 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "potential"
|
|
"-38.94541616 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "eeenergy"
|
|
"-5.08527024 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "ionion"
|
|
"-25.55132706 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "localecp"
|
|
"-9.83228352 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "nonlocalecp"
|
|
"1.52346451 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "samples" "144 0.0")
|
|
# VMC with drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "totenergy"
|
|
"-21.28437886 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "kinetic"
|
|
"21.27982716 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "potential"
|
|
"-42.56420602 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "eeenergy"
|
|
"-4.68529657 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "ionion"
|
|
"-25.55132706 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "localecp"
|
|
"-15.31087672 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "nonlocalecp"
|
|
"2.98329418 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "samples" "144 0.0")
|
|
# DMC
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "totenergy"
|
|
"-21.73283625 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "kinetic"
|
|
"22.23262114 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "potential"
|
|
"-43.96545739 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "eeenergy"
|
|
"-4.60729525 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "ionion"
|
|
"-25.55132706 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "localecp"
|
|
"-17.12264058 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "nonlocalecp"
|
|
"3.31580533 0.000001")
|
|
else()
|
|
# VMC without drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "totenergy"
|
|
"-21.30259555 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "kinetic"
|
|
"19.93254641 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "potential"
|
|
"-41.23514196 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "eeenergy"
|
|
"-5.06956602 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "ionion"
|
|
"-25.55132719 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "localecp"
|
|
"-12.19151812 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "nonlocalecp"
|
|
"1.57726906 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "samples" "144.00000000 0.0")
|
|
# VMC with drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "totenergy"
|
|
"-21.50421476 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "kinetic"
|
|
"20.70369649 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "potential"
|
|
"-42.20791125 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "eeenergy"
|
|
"-4.69046880 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "ionion"
|
|
"-25.55132719 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "localecp"
|
|
"-13.26890009 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "nonlocalecp"
|
|
"1.30278451 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "samples" "144.00000000 0.0")
|
|
# DMC
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "totenergy"
|
|
"-21.64075612 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "kinetic"
|
|
"20.93567485 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "potential"
|
|
"-42.57643174 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "eeenergy"
|
|
"-4.90231612 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "ionion"
|
|
"-25.55132719 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "localecp"
|
|
"-13.86140151 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "nonlocalecp"
|
|
"1.73861336 0.000001")
|
|
endif()
|
|
endif()
|
|
|
|
qmc_run_and_check(
|
|
deterministic-diamondC_2x1x1-gaussian_pp_MSD-vmcbatch-dmcbatch-mwalkers_sdj
|
|
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp_MSD"
|
|
det_qmc_vmcbatch_dmcbatch_mwalkers
|
|
det_qmc_vmcbatch_dmcbatch_mwalkers.in.xml
|
|
1
|
|
16
|
|
TRUE
|
|
0
|
|
det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS # VMC without drift
|
|
1
|
|
det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS # VMC with drift
|
|
2
|
|
det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS # DMC
|
|
)
|
|
|
|
if(QMC_MIXED_PRECISION)
|
|
if(QMC_COMPLEX)
|
|
# VMC without drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "totenergy"
|
|
"-21.03294851 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "kinetic"
|
|
"20.65585656 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "potential"
|
|
"-41.68880500 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "eeenergy"
|
|
"-4.40762368 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "ionion"
|
|
"-25.55132413 0.000002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "localecp"
|
|
"-13.87483391 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "nonlocalecp"
|
|
"2.14498622 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "samples" "144 0.0")
|
|
# VMC with drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "totenergy"
|
|
"-21.51006228 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "kinetic"
|
|
"19.78928388 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "potential"
|
|
"-41.29934624 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "eeenergy"
|
|
"-4.87340890 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "ionion"
|
|
"-25.55132413 0.000002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "localecp"
|
|
"-13.00551457 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "nonlocalecp"
|
|
"2.13091087 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "samples" "144 0.0")
|
|
# DMC
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "totenergy"
|
|
"-21.60474948 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "kinetic"
|
|
"21.43358030 0.0010")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "potential"
|
|
"-43.03832971 0.0010")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "eeenergy"
|
|
"-4.62211747 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "ionion"
|
|
"-25.55132413 0.000002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "localecp"
|
|
"-14.01500084 0.0004")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "nonlocalecp"
|
|
"1.15012223 0.0010")
|
|
else()
|
|
# VMC without drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "totenergy"
|
|
"-20.92212995 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "kinetic"
|
|
"19.65122803 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "potential"
|
|
"-40.57335794 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "eeenergy"
|
|
"-4.44192720 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "ionion"
|
|
"-25.55132413 0.000002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "localecp"
|
|
"-11.69255184 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "nonlocalecp"
|
|
"1.11245474 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "samples" "144.00000000 0.0")
|
|
# VMC with drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "totenergy"
|
|
"-20.81739152 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "kinetic"
|
|
"20.27356775 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "potential"
|
|
"-41.09095922 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "eeenergy"
|
|
"-4.23387512 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "ionion"
|
|
"-25.55132413 0.000002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "localecp"
|
|
"-13.74506329 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "nonlocalecp"
|
|
"2.43931282 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "samples" "144.00000000 0.0")
|
|
# DMC
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "totenergy"
|
|
"-20.52433054 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "kinetic"
|
|
"20.96842887 0.0010")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "potential"
|
|
"-41.49275929 0.0010")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "eeenergy"
|
|
"-3.69096631 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "ionion"
|
|
"-25.55132413 0.000002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "localecp"
|
|
"-15.85799109 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "nonlocalecp"
|
|
"3.60753175 0.0010")
|
|
endif()
|
|
else()
|
|
if(QMC_COMPLEX)
|
|
# VMC without drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "totenergy"
|
|
"-21.03298214 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "kinetic"
|
|
"20.65585352 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "potential"
|
|
"-41.68883566 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "eeenergy"
|
|
"-4.40762168 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "ionion"
|
|
"-25.55132706 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "localecp"
|
|
"-13.87483540 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "nonlocalecp"
|
|
"2.14494833 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "samples" "144 0.0")
|
|
# VMC with drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "totenergy"
|
|
"-21.51010377 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "kinetic"
|
|
"19.78926663 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "potential"
|
|
"-41.29937040 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "eeenergy"
|
|
"-4.87341474 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "ionion"
|
|
"-25.55132706 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "localecp"
|
|
"-13.00549989 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "nonlocalecp"
|
|
"2.13087113 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "samples" "144 0.0")
|
|
# DMC
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "totenergy"
|
|
"-21.60481550 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "kinetic"
|
|
"21.43354420 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "potential"
|
|
"-43.03836124 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "eeenergy"
|
|
"-4.62212905 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "ionion"
|
|
"-25.55132706 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "localecp"
|
|
"-14.01493383 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "nonlocalecp"
|
|
"1.15003007 0.000001")
|
|
else()
|
|
# VMC without drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "totenergy"
|
|
"-20.84291775 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "kinetic"
|
|
"19.68818617 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "potential"
|
|
"-40.53110391 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "eeenergy"
|
|
"-4.27768409 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "ionion"
|
|
"-25.55132706 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "localecp"
|
|
"-11.80294323 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "nonlocalecp"
|
|
"1.10085031 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "samples" "144.00000000 0.0")
|
|
# VMC with drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "totenergy"
|
|
"-20.97512384 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "kinetic"
|
|
"19.90145613 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "potential"
|
|
"-40.87657996 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "eeenergy"
|
|
"-4.46662861 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "ionion"
|
|
"-25.55132706 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "localecp"
|
|
"-13.57462590 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "nonlocalecp"
|
|
"2.71600145 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "samples" "144.00000000 0.0")
|
|
# DMC
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "totenergy"
|
|
"-21.06958081 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "kinetic"
|
|
"21.41422718 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "potential"
|
|
"-42.48381031 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "eeenergy"
|
|
"-4.24343589 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "ionion"
|
|
"-25.55132706 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "localecp"
|
|
"-16.56049089 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "nonlocalecp"
|
|
"3.87144211 0.000001")
|
|
endif()
|
|
endif()
|
|
|
|
qmc_run_and_check(
|
|
deterministic-diamondC_2x1x1-gaussian_pp_MSD-vmcbatch-dmcbatch-mwalkers_sdj
|
|
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp_MSD"
|
|
det_qmc_vmcbatch_dmcbatch_mwalkers
|
|
det_qmc_vmcbatch_dmcbatch_mwalkers.in.xml
|
|
2
|
|
2
|
|
TRUE
|
|
0
|
|
det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS # VMC without drift
|
|
1
|
|
det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS # VMC with drift
|
|
2
|
|
det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS # DMC
|
|
)
|
|
|
|
if(QMC_MIXED_PRECISION)
|
|
if(QMC_COMPLEX)
|
|
# VMC without drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "totenergy"
|
|
"-21.72802929 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "kinetic"
|
|
"20.66308784 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "potential"
|
|
"-42.39111731 0.0001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "eeenergy"
|
|
"-4.90724094 0.00003")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "ionion"
|
|
"-25.55132413 0.000002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "localecp"
|
|
"-13.85965673 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "nonlocalecp"
|
|
"1.92711400 0.0001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "samples" "144 0.0")
|
|
# VMC with drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "totenergy"
|
|
"-21.59728865 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "kinetic"
|
|
"21.27139123 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "potential"
|
|
"-42.86867993 0.0001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "eeenergy"
|
|
"-4.45806315 0.00003")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "ionion"
|
|
"-25.55132413 0.000002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "localecp"
|
|
"-14.75288075 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "nonlocalecp"
|
|
"1.89359760 0.0001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "samples" "144 0.0")
|
|
# DMC
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "totenergy"
|
|
"-21.66458378 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "kinetic"
|
|
"20.18933860 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "potential"
|
|
"-41.85392239 0.0001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "eeenergy"
|
|
"-4.81842941 0.00003")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "ionion"
|
|
"-25.55132413 0.000002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "localecp"
|
|
"-12.98244950 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "nonlocalecp"
|
|
"1.49829015 0.0001")
|
|
else()
|
|
# VMC without drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "totenergy"
|
|
"-21.26278722 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "kinetic"
|
|
"20.70065712 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "potential"
|
|
"-41.96344439 0.0001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "eeenergy"
|
|
"-4.45926415 0.00003")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "ionion"
|
|
"-25.55132413 0.000002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "localecp"
|
|
"-13.74208188 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "nonlocalecp"
|
|
"1.78923528 0.0001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "samples" "144.00000000 0.0")
|
|
# VMC with drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "totenergy"
|
|
"-21.44219502 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "kinetic"
|
|
"18.72733136 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "potential"
|
|
"-40.16952630 0.0001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "eeenergy"
|
|
"-4.93674832 0.00003")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "ionion"
|
|
"-25.55132413 0.000002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "localecp"
|
|
"-11.60307190 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "nonlocalecp"
|
|
"1.92162757 0.0003")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "samples" "144.00000000 0.0")
|
|
# DMC
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "totenergy"
|
|
"-21.74222240 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "kinetic"
|
|
"19.01632430 0.0005")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "potential"
|
|
"-40.75854664 0.0001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "eeenergy"
|
|
"-5.59636306 0.00003")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "ionion"
|
|
"-25.55132413 0.000002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "localecp"
|
|
"-10.52715232 0.0002")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "nonlocalecp"
|
|
"0.91630238 0.0001")
|
|
endif()
|
|
else()
|
|
if(QMC_COMPLEX)
|
|
# VMC without drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "totenergy"
|
|
"-21.58292835 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "kinetic"
|
|
"20.38781180 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "potential"
|
|
"-41.97074015 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "eeenergy"
|
|
"-4.79329398 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "ionion"
|
|
"-25.55132706 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "localecp"
|
|
"-13.37215305 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "nonlocalecp"
|
|
"1.74603379 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "samples" "144 0.0")
|
|
# VMC with drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "totenergy"
|
|
"-21.76137624 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "kinetic"
|
|
"21.68396377 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "potential"
|
|
"-43.44534001 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "eeenergy"
|
|
"-4.61354584 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "ionion"
|
|
"-25.55132706 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "localecp"
|
|
"-14.61321213 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "nonlocalecp"
|
|
"1.33274487 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "samples" "144 0.0")
|
|
# DMC
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "totenergy"
|
|
"-21.27077147 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "kinetic"
|
|
"20.20677813 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "potential"
|
|
"-41.47755154 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "eeenergy"
|
|
"-4.42449658 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "ionion"
|
|
"-25.55132706 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "localecp"
|
|
"-12.46418943 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "nonlocalecp"
|
|
"0.96246237 0.000001")
|
|
else()
|
|
# VMC without drift
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "totenergy"
|
|
"-21.03367753 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "kinetic"
|
|
"20.68179752 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "potential"
|
|
"-41.71547504 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "eeenergy"
|
|
"-4.05542459 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "ionion"
|
|
"-25.55132706 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "localecp"
|
|
"-14.26281752 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "nonlocalecp"
|
|
"2.15409398 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "samples" "144.00000000 0.0")
|
|
# VMC with drif
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "totenergy"
|
|
"-21.54037156 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "kinetic"
|
|
"19.92752205 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "potential"
|
|
"-41.46789361 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "eeenergy"
|
|
"-4.99217592 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "ionion"
|
|
"-25.55132706 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "localecp"
|
|
"-12.74451933 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "nonlocalecp"
|
|
"1.82012855 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "samples" "144.00000000 0.0")
|
|
# DMC
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "totenergy"
|
|
"-21.61181965 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "kinetic"
|
|
"20.63430258 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "potential"
|
|
"-42.24612241 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "eeenergy"
|
|
"-5.37797272 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "ionion"
|
|
"-25.55132706 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "localecp"
|
|
"-12.33231856 0.000001")
|
|
list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "nonlocalecp"
|
|
"1.01549582 0.000001")
|
|
endif()
|
|
endif()
|
|
|
|
qmc_run_and_check(
|
|
deterministic-diamondC_2x1x1-gaussian_pp_MSD-vmcbatch-dmcbatch-mwalkers_sdj
|
|
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp_MSD"
|
|
det_qmc_vmcbatch_dmcbatch_mwalkers
|
|
det_qmc_vmcbatch_dmcbatch_mwalkers.in.xml
|
|
2
|
|
3
|
|
TRUE
|
|
0
|
|
det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS # VMC without drift
|
|
1
|
|
det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS # VMC with drift
|
|
2
|
|
det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS # DMC
|
|
)
|