mirror of https://github.com/QMCPACK/qmcpack.git
81 lines
3.7 KiB
Plaintext
81 lines
3.7 KiB
Plaintext
=====================================
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Density and spin density test details
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=====================================
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The tests include short/long VMC runs for a LiH molecule with a spin
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density estimator enabled, using a 10x10x10 uniform grid over a
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20x20x20 Bohr cell centered on the molecule. Reference data was
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generated using SVN revision 6259.
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Reference runs were performed with 10x more blocks and 10x more steps
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than the target short test runs. From the reference stat.h5 output
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files, reduced reference data was produced using check_stats.py. The
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per block data for the 1000 grid elements was reduced into 8 partial
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sums over the grid.
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A summary of the reference files is given below. The per block or
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"stat_trace" data was actually produced from a reference run with
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the same number of blocks and 100x more steps than the target short
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test runs to reduce the file size. These stat_trace files are
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identical in format to scalar.dat files, but for the reduced full and
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partial sums performed on the grid data.
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-------------------------------
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Reference files for VMC density
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-------------------------------
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# reference input file
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vmc_hf_sdj_spindens.in.xml
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# command run
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check_stats.py -v -s 0 -q spindensity -e 20 -c 8 -m '0 10 100' -p vmc_hf_sdj_spindens
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# files produced
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vmc_hf_sdj_spindens_ref.s000.stat_ref_spindensity.dat # reference mean/error bar (-m 0)
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vmc_hf_sdj_spindens_ref.s000.stat_trace_spindensity.dat # reference per block data (-m 0)
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vmc_hf_sdj_spindens_long.s000.stat_ref_spindensity.dat # reference mean/error bar for long runs (-m 10)
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vmc_hf_sdj_spindens_short.s000.stat_ref_spindensity.dat # reference mean/error bar for short runs (-m 100)
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===========================
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Energy density test details
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===========================
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The tests include short/long VMC runs for a LiH molecule in open boundary
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conditions with the energy density estimator enabled, using a voronoi
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grid. Reference data was generated using SVN revision 6259.
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These tests check the correctness of Traces data streaming from the
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evaluate_sp function in the following QMCPACK classes:
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Kinetic, CoulombPotential(AA), LocalECP, NonLocalECP
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Reference runs were performed with 10x more blocks and 10x more steps
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than the target short test runs. From the reference stat.h5 output
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files, reduced reference data was produced using check_stats.py.
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A summary of the reference files is given below. The per block or
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"stat_trace" data was actually produced from a reference run with
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the same number of blocks and 100x more steps than the target short
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test runs to reduce the file size. These stat_trace files are
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identical in format to scalar.dat files, but for the reduced full and
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partial sums performed on the grid data.
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In addition to checking the statistical correctness of full and
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partial data sums, check_stats.py also checks that energy density
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data written each block sums to match the relevant total, kinetic,
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and potential energies written to the scalar.dat file for VMC.
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---------------------------------------------------
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Reference files for VMC voronoi grid energy density
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---------------------------------------------------
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# reference input file
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vmc_hf_sdj_edens_vor.in.xml
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# command run
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check_stats.py -v -s 0 -q 'energydensity,EDvoronoi' -e 20 -c 8 -m '0 10 100' -p vmc_hf_sdj_edens_vor
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# files produced
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vmc_hf_sdj_edens_vor_ref.s000.stat_ref_energydensity.dat # reference mean/error bar (-m 0)
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vmc_hf_sdj_edens_vor_ref.s000.stat_trace_energydensity.dat # reference per block data (-m 0)
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vmc_hf_sdj_edens_vor_long.s000.stat_ref_energydensity.dat # reference mean/error bar for long runs (-m 10)
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vmc_hf_sdj_edens_vor_short.s000.stat_ref_energydensity.dat # reference mean/error bar for short runs (-m 100)
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