mirror of https://github.com/QMCPACK/qmcpack.git
170 lines
5.7 KiB
CMake
170 lines
5.7 KiB
CMake
if(NOT QMC_COMPLEX)
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# H Positron test with SD and MD wavefunction
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# Wavefunction reference energies:
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# --------------------------------
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# SCF (SD) : -0.6660424124598098
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# CI (MD) : -0.6742027301356266
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list(APPEND H_POSITRON_SD_SCALARS "kinetic" "0.66113370 0.003563")
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list(APPEND H_POSITRON_SD_SCALARS "totenergy" "-0.66610792 0.001381")
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list(APPEND H_POSITRON_SD_SCALARS "eeenergy" "-0.11912710 0.001801")
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list(APPEND H_POSITRON_SD_SCALARS "potential" "-1.32724162 0.003844")
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list(APPEND H_POSITRON_SD_SCALARS "samples" "160000 0.0")
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qmc_run_and_check(
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short-H_positron-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/molecules/H_positron"
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qmc_short-SD-H_Ground
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qmc_short-SD-H_Ground.in.xml
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1
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16
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TRUE
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0
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H_POSITRON_SD_SCALARS # VMC
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)
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qmc_run_and_check(
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short-H_positron-vmcbatch_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/molecules/H_positron"
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qmc_short_vmcbatch-SD-H_Ground
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qmc_short_vmcbatch-SD-H_Ground.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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H_POSITRON_SD_SCALARS # VMC
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)
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list(APPEND H_POSITRON_MD_SCALARS "kinetic" "0.66325047 0.003595")
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list(APPEND H_POSITRON_MD_SCALARS "totenergy" "-0.67429644 0.001355")
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list(APPEND H_POSITRON_MD_SCALARS "eeenergy" "-0.14894710 0.001747")
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list(APPEND H_POSITRON_MD_SCALARS "potential" "-1.33754691 0.003872")
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list(APPEND H_POSITRON_MD_SCALARS "samples" "160000 0.0")
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qmc_run_and_check(
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short-H_positron_MSD-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/molecules/H_positron"
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qmc_short-MD-H_Ground
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qmc_short-MD-H_Ground.in.xml
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1
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16
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TRUE
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0
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H_POSITRON_MD_SCALARS # VMC
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)
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qmc_run_and_check(
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short-H_positron_MSD-vmcbatch_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/molecules/H_positron"
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qmc_short_vmcbatch-MD-H_Ground
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qmc_short_vmcbatch-MD-H_Ground.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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H_POSITRON_MD_SCALARS # VMC
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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_H_POSITRON_SD_SCALARS "kinetic" "0.29681403 0.0001")
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list(APPEND DET_H_POSITRON_SD_SCALARS "totenergy" "-0.73754906 0.0001")
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list(APPEND DET_H_POSITRON_SD_SCALARS "eeenergy" "-0.35638536 0.00001")
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list(APPEND DET_H_POSITRON_SD_SCALARS "potential" "-1.03436309 0.00001")
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else()
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list(APPEND DET_H_POSITRON_SD_SCALARS "kinetic" "0.29671714 0.000001")
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list(APPEND DET_H_POSITRON_SD_SCALARS "totenergy" "-0.73764449 0.000001")
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list(APPEND DET_H_POSITRON_SD_SCALARS "eeenergy" "-0.35638597 0.000001")
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list(APPEND DET_H_POSITRON_SD_SCALARS "potential" "-1.03436163 0.000001")
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endif()
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qmc_run_and_check(
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deterministic-H_positron-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/molecules/H_positron"
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det_qmc-SD-H_Ground
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det_qmc-SD-H_Ground.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_H_POSITRON_SD_SCALARS # VMC
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)
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if(QMC_MIXED_PRECISION)
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list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "kinetic" "0.29681399 0.0003")
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list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "totenergy" "-0.73754911 0.0003")
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list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "eeenergy" "-0.35638538 0.00001")
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list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "potential" "-1.03436308 0.00001")
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else()
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list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "kinetic" "0.29671714 0.000001")
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list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "totenergy" "-0.73764449 0.000001")
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list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "eeenergy" "-0.35638597 0.000001")
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list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "potential" "-1.03436163 0.000001")
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endif()
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qmc_run_and_check(
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deterministic-H_positron-vmcbatch_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/molecules/H_positron"
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det_qmc_vmcbatch-SD-H_Ground
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det_qmc_vmcbatch-SD-H_Ground.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_H_POSITRON_VMCBATCH_SD_SCALARS # VMC
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)
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if(QMC_MIXED_PRECISION)
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list(APPEND DET_H_POSITRON_MD_SCALARS "kinetic" "0.99113870 0.0002")
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list(APPEND DET_H_POSITRON_MD_SCALARS "totenergy" "-0.61425842 0.0002")
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list(APPEND DET_H_POSITRON_MD_SCALARS "eeenergy" "-0.11788154 0.00001")
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list(APPEND DET_H_POSITRON_MD_SCALARS "potential" "-1.60539712 0.00001")
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else()
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list(APPEND DET_H_POSITRON_MD_SCALARS "kinetic" "0.99113311 0.000001")
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list(APPEND DET_H_POSITRON_MD_SCALARS "totenergy" "-0.61426433 0.000001")
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list(APPEND DET_H_POSITRON_MD_SCALARS "eeenergy" "-0.11788167 0.000001")
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list(APPEND DET_H_POSITRON_MD_SCALARS "potential" "-1.60539744 0.000001")
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endif()
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qmc_run_and_check(
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deterministic-H_positron_MSD-vmc_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/molecules/H_positron"
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det_qmc-MD-H_Ground
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det_qmc-MD-H_Ground.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_H_POSITRON_MD_SCALARS # VMC
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)
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if(QMC_MIXED_PRECISION)
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list(APPEND DET_H_POSITRON_VMCBATCH_MD_SCALARS "kinetic" "0.99113875 0.0002")
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list(APPEND DET_H_POSITRON_VMCBATCH_MD_SCALARS "totenergy" "-0.61425823 0.0002")
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list(APPEND DET_H_POSITRON_VMCBATCH_MD_SCALARS "eeenergy" "-0.11788158 0.00001")
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list(APPEND DET_H_POSITRON_VMCBATCH_MD_SCALARS "potential" "-1.60539697 0.00001")
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else()
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list(APPEND DET_H_POSITRON_VMCBATCH_MD_SCALARS "kinetic" "0.99113311 0.000001")
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list(APPEND DET_H_POSITRON_VMCBATCH_MD_SCALARS "totenergy" "-0.61426433 0.000001")
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list(APPEND DET_H_POSITRON_VMCBATCH_MD_SCALARS "eeenergy" "-0.11788167 0.000001")
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list(APPEND DET_H_POSITRON_VMCBATCH_MD_SCALARS "potential" "-1.60539744 0.000001")
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endif()
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qmc_run_and_check(
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deterministic-H_positron_MSD-vmcbatch_hf_noj
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"${qmcpack_SOURCE_DIR}/tests/molecules/H_positron"
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det_qmc_vmcbatch-MD-H_Ground
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det_qmc_vmcbatch-MD-H_Ground.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_H_POSITRON_VMCBATCH_MD_SCALARS # VMC
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)
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else()
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message(VERBOSE "Skipping H_positron test because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
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endif()
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