qmcpack/tests/molecules/LiH_pp

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Density and spin density test details
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The tests include short/long VMC runs for a LiH molecule with a spin 
density estimator enabled, using a 10x10x10 uniform grid over a  
20x20x20 Bohr cell centered on the molecule.  Reference data was 
generated using SVN revision 6259.

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.  The 
per block data for the 1000 grid elements was reduced into 8 partial 
sums over the grid.  

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.

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Reference files for VMC density
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# reference input file
vmc_hf_sdj_spindens.in.xml

# command run
check_stats.py -v -s 0 -q spindensity -e 20 -c 8 -m '0 10 100' -p vmc_hf_sdj_spindens

# files produced 
vmc_hf_sdj_spindens_ref.s000.stat_ref_spindensity.dat    # reference mean/error bar (-m 0)
vmc_hf_sdj_spindens_ref.s000.stat_trace_spindensity.dat  # reference per block data (-m 0)
vmc_hf_sdj_spindens_long.s000.stat_ref_spindensity.dat   # reference mean/error bar for long runs (-m 10)
vmc_hf_sdj_spindens_short.s000.stat_ref_spindensity.dat  # reference mean/error bar for short runs (-m 100)



===========================
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), LocalECP, NonLocalECP

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.

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Reference files for VMC voronoi grid energy density
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# reference input file
vmc_hf_sdj_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_hf_sdj_edens_vor

# files produced
vmc_hf_sdj_edens_vor_ref.s000.stat_ref_energydensity.dat    # reference mean/error bar (-m 0)
vmc_hf_sdj_edens_vor_ref.s000.stat_trace_energydensity.dat  # reference per block data (-m 0)
vmc_hf_sdj_edens_vor_long.s000.stat_ref_energydensity.dat   # reference mean/error bar for long runs (-m 10)
vmc_hf_sdj_edens_vor_short.s000.stat_ref_energydensity.dat  # reference mean/error bar for short runs (-m 100)