mirror of https://github.com/QMCPACK/qmcpack.git
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qmc-ref | ||
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heg.rpa.rs5.xml |
README
This test is to be used to resurrect the two-body RPA Jastrow. The RPA Jastrow was used in the original test set for QMCPACK (circa 2008) and it has been broken in QMCPACK since at least 2010. Recent efforts were made (2016) to resurrect the RPA Jastrow, but the current test case results in an unphysically high energy and variance. The current test is intended for developer use only and not as a test of the correctness of the current code. As such it should not be run in the e.g. nightly tests until the issue is fixed. The test is for a 54 electron HEG in 3D at rs=5.0. A two-body Gaskell RPA Jastrow factor is used, including both short and long ranged parts. The original output data includes results for VMC and RMC, though only the VMC inputs are used for the test at this time. All of the original test files are included in ./qmc-ref. The total energy used in this test was obtained from the original data with qmca: >qmca -q e -e 2 qmc-ref/*s001*scalar* qmc-ref/HEG.rs5.rpa series 1 LocalEnergy = -4.209725 +/- 0.012941 The original scalar files do not contain the square of the local energy, precluding a test of the variance.