mirror of https://github.com/QMCPACK/qmcpack.git
45 lines
1.8 KiB
Plaintext
45 lines
1.8 KiB
Plaintext
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These tests include short and long AFQMC runs for a two atom diamond
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primitive cell at the gamma point. The wavefunction was generated
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with PySCF and inputs and outputs are included in the ./pyscf
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directory. A few AFQMC run variants are checked, including local
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energy weighting, hybrid weighting, subtracting/including mean field
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values. Each of the above cases is additionally tested with and
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without parallel redistribution of the Cholesky matrix. Reference
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data was produced with the develop branch of the code as it existed
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on 28 Mar 2018.
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Reference data from the high block count AFQMC runs is found below:
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Eloc
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afqmc -10.55274 +/- 0.00026
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afqmc hybrid -10.55149 +/- 0.00064 (actually from ElocEstim)
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For comparison, corresponding data for the lower block count AFQMC
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reference data found in ./qmc-ref is:
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>qmca -e 2 qmc-ref/qmc.s000.scalar.dat | grep Eloc
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qmc -10.55310 +/- 0.00028
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>qmca -e 2 qmc-ref/qmc_hybrid.s000.scalar.dat | grep ElocEstim
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qmc_hybrid -10.5470 +/- 0.0023
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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 and by a
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further factor of 10 for the "short" tests.
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A reference value for the mean local energy was taken from the high
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block count reference run. Expected error bars were derived from
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the high block count data by multiplying the reference error bars by
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a factor of sqrt(10+1) and sqrt(100+1) for the long and short tests,
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respectively. The factor of +1 accounts for the error bar intrinsic
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to the high block count runs.
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The target means and error bars for long and short tests are:
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refmean referr longerr shorterr
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afqmc -10.55274 0.00026 0.00086 0.00261
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afqmc hybrid -10.55149 0.00064 0.00212 0.00643
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