mirror of https://github.com/QMCPACK/qmcpack.git
76 lines
3.3 KiB
CMake
76 lines
3.3 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=-21.30438154915548
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#Data generated using utils/make_ref_data.sh diamondC_2x1x1-Gaussian_pp_cplx_LONG qmc_ref/qmc_long.s000.scalar.dat qmc_ref/qmc_ref_long.s000.scalar.dat
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list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_LONG_SCALARS "totenergy" "-21.30438154915548 0.021337507878")
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list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_LONG_SCALARS "variance" "4.388589388914 0.103220760086")
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list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_LONG_SCALARS "kinetic" "19.545637226792 0.077931426068")
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list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_LONG_SCALARS "potential" "-40.850779026183 0.081804233229")
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list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_LONG_SCALARS "eeenergy" "-4.537323794961 0.028697376864")
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list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_LONG_SCALARS "localecp" "-12.875979090005 0.104598406850")
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list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_LONG_SCALARS "nonlocalecp" "2.113850615398 0.028971593529")
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list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_LONG_SCALARS "ionion" "-25.551326757000 0.020000000000")
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qmc_run_and_check(
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long-diamondC_2x1x1-Gaussian_pp_Tw_cplx
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp_cplx"
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vmc_long
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vmc_long.in.xml
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1
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16
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TRUE
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0
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diamondC_2x1x1-Gaussian_pp_cplx_LONG_SCALARS #VMC
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)
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qmc_run_and_check(
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long-diamondC_2x1x1-Gaussian_pp_Tw_cplx-vmcbatch
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp_cplx"
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vmcbatch_long
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vmcbatch_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_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=-21.30438154915548
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#Data generated using utils/make_ref_data.sh diamondC_2x1x1-Gaussian_pp_cplx_SHORT qmc_ref/qmc_short.s000.scalar.dat qmc_ref/qmc_ref_long.s000.scalar.dat
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list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_SHORT_SCALARS "totenergy" "-21.30438154915548 0.045341262663")
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list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_SHORT_SCALARS "variance" "4.388589388914 0.3")
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list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_SHORT_SCALARS "kinetic" "19.545637226792 0.133872779266")
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list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_SHORT_SCALARS "potential" "-40.850779026183 0.130602718601")
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list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_SHORT_SCALARS "eeenergy" "-4.537323794961 0.058408305166")
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list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_SHORT_SCALARS "localecp" "-12.875979090005 0.173005314408")
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list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_SHORT_SCALARS "nonlocalecp" "2.113850615398 0.059863222645")
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list(APPEND diamondC_2x1x1-Gaussian_pp_cplx_SHORT_SCALARS "ionion" "-25.551326757000 0.020000000000")
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qmc_run_and_check(
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short-diamondC_2x1x1-Gaussian_pp_Tw_cplx
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp_cplx"
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vmc_short
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vmc_short.in.xml
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1
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16
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TRUE
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0
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diamondC_2x1x1-Gaussian_pp_cplx_SHORT_SCALARS #VMC
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)
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qmc_run_and_check(
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short-diamondC_2x1x1-Gaussian_pp_Tw_cplx-vmcbatch
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp_cplx"
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vmcbatch_short
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vmcbatch_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_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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