mirror of https://github.com/QMCPACK/qmcpack.git
52 lines
2.7 KiB
CMake
52 lines
2.7 KiB
CMake
if(QMC_COMPLEX)
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# VMC long run with no Jastrows
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# Compare directly to Hartree Fock Energy of: E=-8.072494830814307
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#Data generated using utils/make_ref_data.sh Al-1x1x1-Gaussian_pp_Tw_cplx_LONG qmc_ref/qmc_long.s000.scalar.dat qmc_ref/qmc_ref_long.s000.scalar.dat
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list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_LONG_SCALARS "totenergy" "-8.072494830814307 0.014895296777")
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list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_LONG_SCALARS "variance" "0.929704520713 0.035362222511")
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list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_LONG_SCALARS "kinetic" "3.564934899261 0.010603465208")
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list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_LONG_SCALARS "potential" "-11.637571841025 0.015954075009")
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list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_LONG_SCALARS "eeenergy" "-3.109468568661 0.014478131707")
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list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_LONG_SCALARS "localecp" "0.693022086548 0.015917294909")
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list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_LONG_SCALARS "nonlocalecp" "1.591560552665 0.016677475370")
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list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_LONG_SCALARS "ionion" "-10.812685912000 0.020000000000")
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qmc_run_and_check(
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long-Al-1x1x1-Gaussian-pp-cplx
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"${qmcpack_SOURCE_DIR}/tests/solids/Al-1x1x1-Gaussian_pp_ShiftedTwist"
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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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Al-1x1x1-Gaussian_pp_Tw_cplx_LONG_SCALARS #VMC
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)
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# VMC short run with no Jastrows
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# Compare directly to Hartree Fock Energy of: E=-8.072494830814307
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#Data generated using utils/make_ref_data.sh Al-1x1x1-Gaussian_pp_Tw_cplx_SHORT qmc_ref/qmc_short.s000.scalar.dat qmc_ref/qmc_ref_long.s000.scalar.dat
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list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "totenergy" "-8.072494830814307 0.025268003771")
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list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "variance" "0.929704520713 0.5")
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list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "kinetic" "3.564934899261 0.015825393834")
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list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "potential" "-11.637571841025 0.029573348064")
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list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "eeenergy" "-3.109468568661 0.026007614629")
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list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "localecp" "0.693022086548 0.049611353506")
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list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "nonlocalecp" "1.591560552665 0.047099343376")
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list(APPEND Al-1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS "ionion" "-10.812685912000 0.020000000000")
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qmc_run_and_check(
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short-Al-1x1x1-Gaussian-pp-cplx
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"${qmcpack_SOURCE_DIR}/tests/solids/Al-1x1x1-Gaussian_pp_ShiftedTwist"
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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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Al-1x1x1-Gaussian_pp_Tw_cplx_SHORT_SCALARS #VMC
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)
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else()
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message(VERBOSE "Skipping Complex Periodic LCAO if Complex code not build (QMC_COMPLEX=0)")
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endif()
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