qmcpack/tests/solids/diamondC_1x1x1_pp

============================
k-space Jastrow test details
============================
The tests include short and long VMC runs for a primitive cell of 
diamond with a k-space Jastrow factor added to the short-ranged 
B-spline one used in other tests of this system.  The general form 
for the k-space Jastrow XML input was inferred by reading the source.
Starting with the optimized form of a J1 and J2 B-spline Jastrow, 
empty one- and two-body k-space Jastrow terms with a k-space cutoff of 
4.0 a.u. (resulting in 8 and 6 one- and two-body coefficients 
respectively) were added and optimized with version 3.1.1 of QMCPACK.  
Earlier versions, e.g. SVN revision 6259, produced only higher 
variances during optimization.  With correct optimization, a lowering 
in the energy and variance is observed over B-splines alone:

  VMC         Energy                  Variance               ratio
J12 B-spline -10.491929 +/- 0.001857  0.379176 +/- 0.006023  0.0361 
J12 k-space  -10.500884 +/- 0.001790  0.326804 +/- 0.015445  0.0311 

Reference data was generated with runs the same overall length 
(blocks x steps) as those included in ./qmc-ref, but using more blocks 
and fewer steps.  Using more blocks reduced the statistical error of 
the error bars, but resulted in output data files that were too large 
to include in the QMCPACK distribution.  The reference values and error 
bars were therefore computed from the higher block count runs.  The 
included reference runs were confirmed to be consistent with the original 
higher block count runs.  All reference data was generated with the SVN 
revision 6259 version of the code.

Reference data from the high block count VMC runs is found below:

             Energy                  Variance               ratio
qmc_kspace  -10.500719 +/- 0.000176  0.312264 +/- 0.002852  0.0297

For comparison, corresponding data for the lower block count VMC 
reference data found in ./qmc-ref is:

>qmca -e 2 -q ev qmc_kspace.s000.scalar.dat
             Energy                  Variance               ratio
qmc_kspace  -10.500721 +/- 0.000170  0.314640 +/- 0.001312  0.0300

Test input files were created by reducing the number of steps from the 
included reference by a factor of 10 for the "long" tests and by a 
further factor of 10 for the "short" tests.

Reference values for the mean local energy and variance were taken 
from the high block count reference runs.  Expected error bars were 
derived from the high block count data by multiplying the reference 
error bars by a factor of sqrt(10+1) and sqrt(100+1) for the long 
and short tests, respectively.  The factor of +1 accounts for the 
error bar intrinsic to the high block count runs.  

The target means and error bars for long and short tests are:

                 refmean     referr    longerr   shorterr
VMC J2 energy   -10.500719   0.000176  0.000584  0.001769
       variance   0.312264   0.002852  0.009459  0.028662

Error bars from typical long and short runs are shown below:

Typical long run results:

        Energy                  Variance               ratio
long   -10.500184 +/- 0.000530  0.319563 +/- 0.008351  0.0304

Typical short run results:

        Energy                  Variance               ratio
short  -10.500601 +/- 0.001779  0.308348 +/- 0.005698  0.0294

Rough timings for the tests on an old (circa 2013) AMD system are:

>grep 'Total Exe' *long*/*.out
long_test/qmc.out:  Total Execution time = 7.2162347854e+01 secs

>grep 'Total Exe' *short*/*.out
short_test/qmc.out:  Total Execution time = 1.4235623075e+01 secs


=====================================
Density and spin density test details
=====================================
The tests include short/long VMC/DMC runs for a primitive cell of 
diamond with density and spin density estimators enabled, each on a
10x10x10 uniform grid over the simulation cell.  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.

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

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

# files produced 
qmc_dens_ref.s000.stat_ref_density.dat    # reference mean/error bar (-m 0)
qmc_dens_ref.s000.stat_trace_density.dat  # reference per block data (-m 0)
qmc_dens_long.s000.stat_ref_density.dat   # reference mean/error bar for long runs (-m 10)
qmc_dens_short.s000.stat_ref_density.dat  # reference mean/error bar for short runs (-m 100)

-------------------------------
Reference files for DMC density
-------------------------------
# reference input file
qmc_dens_dmc.in.xml

# command run
check_stats.py -v -s 1 -q density -e 20 -c 8 -m '0 10 100' -p qmc_dens_dmc

# files produced 
qmc_dens_dmc_ref.s000.stat_ref_density.dat    # reference mean/error bar (-m 0)
qmc_dens_dmc_ref.s000.stat_trace_density.dat  # reference per block data (-m 0)
qmc_dens_dmc_long.s000.stat_ref_density.dat   # reference mean/error bar for long runs (-m 10)
qmc_dens_dmc_short.s000.stat_ref_density.dat  # reference mean/error bar for short runs (-m 100)

-----------------------------------
Reference files for VMC spindensity
-----------------------------------
# reference input file
qmc_dens.in.xml

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

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

-----------------------------------
Reference files for DMC spin density
------------------------------------
# reference input file
qmc_spindens_dmc.in.xml

# command run
check_stats.py -v -s 1 -q spindensity -e 20 -c 8 -m '0 10 100' -p qmc_spindens_dmc

# files produced 
qmc_spindens_dmc_ref.s001.stat_ref_spindensity.dat    # reference mean/error bar (-m 0)
qmc_spindens_dmc_ref.s001.stat_trace_spindensity.dat  # reference per block data (-m 0)
qmc_spindens_dmc_long.s001.stat_ref_spindensity.dat   # reference mean/error bar for long runs (-m 10)
qmc_spindens_dmc_short.s001.stat_ref_spindensity.dat  # reference mean/error bar for short runs (-m 100)

-------------------------------------------------
Reference files for deterministic VMC spindensity
-------------------------------------------------
# reference input file
det_qmc_spindens_short.in.xml

# command run
check_stats.py -v -s 0 -q spindensity -e 0 -c 8 -m '0' -p det_qmc_spindens_short

# files produced 
det_qmc_spindens_short.s000.stat_ref_spindensity.dat

# other
The 2nd and 4th columns of det_qmc_spindens_short.s000.stat_ref_spindensity.dat 
had to be modified for the deterministic test.  These are the "errorbars" and 
are deterministically small.


=================
1RDM test details
=================
The code version and process for generating these tests was identical 
to what was used for density and spin density (see above).

One unique feature is that correct reference results depend on whether 
the real or complex build is used.  This is because in the real build 
the B-spline orbitals are not guaranteed to be orthogonal.

------------------------------------------
Reference files for VMC 1RDM w/o a Jastrow
------------------------------------------
# reference input file
qmc_1rdm_noJ.in.xml

# command run (run separately for real and complex)
check_stats.py -v -q 1rdm -e 20 -c 8 -m '0 10 100' -p qmc_1rdm_noJ

# files produced
qmc_1rdm_noJ_ref_real.s000.stat_ref_1rdm.dat
qmc_1rdm_noJ_ref_real.s000.stat_trace_1rdm.dat
qmc_1rdm_noJ_long_real.s000.stat_ref_1rdm.dat
qmc_1rdm_noJ_short_real.s000.stat_ref_1rdm.dat

qmc_1rdm_noJ_long_comp.s000.stat_ref_1rdm.dat
qmc_1rdm_noJ_ref_comp.s000.stat_ref_1rdm.dat
qmc_1rdm_noJ_ref_comp.s000.stat_trace_1rdm.dat
qmc_1rdm_noJ_short_comp.s000.stat_ref_1rdm.dat

----------------------------------------
Reference files for VMC 1RDM w a Jastrow
----------------------------------------
# reference input file
qmc_1rdm_J2.in.xml

# command run (run separately for real and complex)
check_stats.py -v -q 1rdm -e 20 -c 8 -m '0 10 100' -p qmc_1rdm_J2

# files produced
qmc_1rdm_J2_ref_real.s000.stat_ref_1rdm.dat
qmc_1rdm_J2_ref_real.s000.stat_trace_1rdm.dat
qmc_1rdm_J2_long_real.s000.stat_ref_1rdm.dat
qmc_1rdm_J2_short_real.s000.stat_ref_1rdm.dat

qmc_1rdm_J2_long_comp.s000.stat_ref_1rdm.dat
qmc_1rdm_J2_ref_comp.s000.stat_ref_1rdm.dat
qmc_1rdm_J2_ref_comp.s000.stat_trace_1rdm.dat
qmc_1rdm_J2_short_comp.s000.stat_ref_1rdm.dat


===========================
Energy density test details
===========================
The tests include short/long VMC/DMC runs for a primitive cell of 
diamond with the energy density estimator enabled, using both voronoi 
grids and uniform grids over the simulation cell.  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, CoulombPBCAA, CoulombPBCAB, 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/dmc.dat file for 
VMC/DMC.

---------------------------------------------------
Reference files for VMC uniform grid energy density
---------------------------------------------------
# reference input file
qmc_edens_cell.in.xml

# command run
check_stats.py -v -s 0 -q 'energydensity,EDcell' -e 20 -c 8 -m '0 10 100' -p qmc_edens_cell

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

---------------------------------------------------
Reference files for VMC voronoi grid energy density
---------------------------------------------------
# reference input file
qmc_edens_vor.in.xml

# command run
check_stats.py -v -s 0 -q 'energydensity,EDvoronoi' -e 20 -c 8 -m '0 10 100' -p qmc_edens_vor

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

---------------------------------------------------
Reference files for DMC uniform grid energy density
---------------------------------------------------
# reference input file
qmc_edens_cell.in.xml

# command run
check_stats.py -v -s 1 -q 'energydensity,EDcell' -e 20 -c 8 -m '0 10 100' -p qmc_edens_cell_dmc

# files produced 
qmc_edens_cell_dmc_ref.s001.stat_ref_energydensity.dat    # reference mean/error bar (-m 0)
qmc_edens_cell_dmc_ref.s001.stat_trace_energydensity.dat  # reference per block data (-m 0)
qmc_edens_cell_dmc_long.s001.stat_ref_energydensity.dat   # reference mean/error bar for long runs (-m 10)
qmc_edens_cell_dmc_short.s001.stat_ref_energydensity.dat  # reference mean/error bar for short runs (-m 100)


============================
Excited state test details
============================
The tests include short and long VMC/DMC runs for a primitive cell of
diamond with electron promotion at Gamma point. Reference data was
generated using QMCPACK 3.0.1

Reference data was generated with runs the same overall length
(blocks x steps) as those included in ./qmc-ref, but using 10x more blocks
than target long test runs.

Reference values for the mean local energy and variance were taken
from the high block count reference runs. Expected error bars were
derived from the high block count data by multiplying the reference
error bars by a factor of sqrt(10+1), sqrt(100+1), and sqrt(9600+1) 
for the long VMC/DMC, short DMC, and short VMC tests, respectively. 
The factor of +1 accounts for the error bar intrinsic to the high block count runs.

Reference data from the high block count VMC/DMC runs is found below:

# VMC reference
                               LocalEnergy               Variance           ratio 
qmc_ref_excited  series 0  -9.997214 +/- 0.000022   0.420124 +/- 0.000378   0.0420                         

# DMC reference
                                        LocalEnergy               Variance           ratio 
qmc_ref_vmc_dmc_excited  series 1  -10.057283 +/- 0.000320   0.411110 +/- 0.000441   0.0409                                   


Typical long run results:

# VMC run
                    LocalEnergy               Variance           ratio
long  series 0  -9.997288 +/- 0.000066   0.420501 +/- 0.000801   0.0421
                    
# DMC run                  
                     LocalEnergy               Variance           ratio
long  series 1  -10.057554 +/- 0.001018   0.412262 +/- 0.001642   0.0410


Typical short run results:

# VMC run
                     LocalEnergy               Variance           ratio
short  series 0  -9.999504 +/- 0.002103   0.437863 +/- 0.017384   0.0438
                   
# DMC run                                             
                      LocalEnergy               Variance           ratio
short  series 1  -10.052409 +/- 0.003526   0.406104 +/- 0.003185   0.0404