mirror of https://github.com/QMCPACK/qmcpack.git
47 lines
1.6 KiB
Plaintext
47 lines
1.6 KiB
Plaintext
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These tests include only long AFQMC runs for a four atom primitive cell of
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NiO in both antiferromagnetic and spin unpolarized (non-magnetic)
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configurations. Reference data was produced on a larger machine at LLNL
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and so the error bars of the tests may have to be revised in the future.
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In order to run these tests, QMC_DATA must be set when configuring with
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CMake. QMC_DATA is a directory containing wavefunction and hamiltonian
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inputs that are too large to include in the GitHub repository, but are
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necessary to have for some test casts. For information on how to download
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these files and appropriately configure your installation, see
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tests/performance/NiO/README for more detail.
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Three files should be present at the following locations if QMC_DATA is
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set correctly:
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$QMC_DATA/NiO/NiO_afm_fcidump.h5
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$QMC_DATA/NiO/NiO_afm_wfn.dat
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$QMC_DATA/NiO/NiO_nm_choldump.h5
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When this test executes, symbolic links pointing to these files will be
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created automatically.
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Reference data from the data in ./qmc-ref AFQMC is found below:
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qmca -e 10 qmc-ref/*scalar*
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Eloc
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qmc_afm -379.2037 +/- 0.0085
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qmc_nm -379.2024 +/- 0.0058
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Test input files were created by reducing the number of steps from the
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included reference by a factor of 10 for the "long" tests. Expected
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error bars were derived from the reference data by multiplying the
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reference error bars by a factor of sqrt(10+1) for the long tests.
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The factor of +1 accounts for the error bar intrinsic to the reference
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runs.
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The target means and error bars for long tests are:
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reference referr longerr
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qmc_afm -379.2037 0.0085 0.0282
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qmc_nm -379.2024 0.0058 0.0192
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