mirror of https://github.com/QMCPACK/qmcpack.git
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| README | ||
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README
=========================== Energy density test details =========================== The tests include short/long VMC runs for a LiH molecule in open boundary conditions with the energy density estimator enabled, using a voronoi grid. Reference data was generated using SVN revision 6259. These tests check the correctness of Traces data streaming from the evaluate_sp function in the following QMCPACK classes: Kinetic, CoulombPotential(AA), CoulombPotential(AB) Reference runs were performed with 10x more blocks and 10x more steps than the target short test runs. From the reference stat.h5 output files, reduced reference data was produced using check_stats.py. A summary of the reference files is given below. The per block or "stat_trace" data was actually produced from a reference run with the same number of blocks and 100x more steps than the target short test runs to reduce the file size. These stat_trace files are identical in format to scalar.dat files, but for the reduced full and partial sums performed on the grid data. In addition to checking the statistical correctness of full and partial data sums, check_stats.py also checks that energy density data written each block sums to match the relevant total, kinetic, and potential energies written to the scalar.dat file for VMC. --------------------------------------------------- Reference files for VMC voronoi grid energy density --------------------------------------------------- # reference input file vmc_noj_edens_vor.in.xml # command run check_stats.py -v -s 0 -q 'energydensity,EDvoronoi' -e 20 -c 8 -m '0 10 100' -p vmc_noj_edens_vor # files produced vmc_noj_edens_vor_ref.s000.stat_ref_energydensity.dat # reference mean/error bar (-m 0) vmc_noj_edens_vor_ref.s000.stat_trace_energydensity.dat # reference per block data (-m 0) vmc_noj_edens_vor_long.s000.stat_ref_energydensity.dat # reference mean/error bar for long runs (-m 10) vmc_noj_edens_vor_short.s000.stat_ref_energydensity.dat # reference mean/error bar for short runs (-m 100)