mirror of https://github.com/QMCPACK/qmcpack.git
d095727a58
find -name "CMakeLists.txt" -exec cmake-format -i {} \;
find -name "*.cmake" -exec cmake-format -i {} \;
git checkout external_codes
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| .. | ||
| pyscf | ||
| qmc-ref | ||
| CMakeLists.txt | ||
| README | ||
| qmc_long.in.xml | ||
| qmc_long_hybrid.in.xml | ||
| qmc_short.in.xml | ||
| qmc_short_hybrid.in.xml | ||
| qmc_short_hybrid_nnodes2.in.xml | ||
| qmc_short_includeMF.in.xml | ||
| qmc_short_includeMF_nnodes2.in.xml | ||
| qmc_short_nnodes2.in.xml | ||
README
These tests include short and long AFQMC runs for a two atom diamond
primitive cell at the gamma point. The wavefunction was generated
with PySCF and inputs and outputs are included in the ./pyscf
directory. A few AFQMC run variants are checked, including local
energy weighting, hybrid weighting, subtracting/including mean field
values. Each of the above cases is additionally tested with and
without parallel redistribution of the Cholesky matrix. Reference
data was produced with the develop branch of the code as it existed
on 28 Mar 2018.
Reference data from the high block count AFQMC runs is found below:
Eloc
afqmc -10.55274 +/- 0.00026
afqmc hybrid -10.55149 +/- 0.00064 (actually from ElocEstim)
For comparison, corresponding data for the lower block count AFQMC
reference data found in ./qmc-ref is:
>qmca -e 2 qmc-ref/qmc.s000.scalar.dat | grep Eloc
qmc -10.55310 +/- 0.00028
>qmca -e 2 qmc-ref/qmc_hybrid.s000.scalar.dat | grep ElocEstim
qmc_hybrid -10.5470 +/- 0.0023
Test input files were created by reducing the number of steps from the
included reference by a factor of 10 for the "long" tests and by a
further factor of 10 for the "short" tests.
A reference value for the mean local energy was taken from the high
block count reference run. Expected error bars were derived from
the high block count data by multiplying the reference error bars by
a factor of sqrt(10+1) and sqrt(100+1) for the long and short tests,
respectively. The factor of +1 accounts for the error bar intrinsic
to the high block count runs.
The target means and error bars for long and short tests are:
refmean referr longerr shorterr
afqmc -10.55274 0.00026 0.00086 0.00261
afqmc hybrid -10.55149 0.00064 0.00212 0.00643