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