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More application testing energy density estimator #6011

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73680a6
More application testing energy density estimator
PDoakORNL Jul 2, 2026
a6db7e4
expanding SJ dmc testing
PDoakORNL Jul 2, 2026
2e8e9d9
heg eden reference files gend from longer runs
PDoakORNL Jul 2, 2026
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4 changes: 3 additions & 1 deletion src/Estimators/EnergyDensityInput.h
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -75,7 +75,9 @@ class EnergyDensityInput
std::string name_{type_tag};
std::string type_{type_tag};
std::string dynamic_{"e"};
std::string static_{"ion"};
std::string static_{}; // There can't be a default for this since
// some systems, heg namely don't
// have static psets
bool ion_points_{false};
EnergyDensityInputSection input_section_;
ReferencePointsInput ref_points_input_;
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80 changes: 80 additions & 0 deletions tests/heg/heg_14_gamma/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -114,6 +114,86 @@ qmc_run_and_check(
HEG14GSSJ_NEW_SCALARS # VMC
)

list(APPEND HEG14GSSJ_DMC_SCALARS "totenergy" "-1.110199 0.000322") # total energy
list(APPEND HEG14GSSJ_DMC_SCALARS "variance" " 0.022894 0.000060") # energy variance

qmc_run_and_check(
short-heg_14_gamma-sj-dmc_batch
"${qmcpack_SOURCE_DIR}/tests/heg/heg_14_gamma/batch"
short_heg_SJ_dmc_batch
short-heg-SJ-dmc-batch.xml
1
16
TRUE
1
HEG14GSSJ_DMC_SCALARS # DMC
)


# batch driver energy density
qmc_run_and_check(
short-heg_14_gamma-sj_eden_batch
"${qmcpack_SOURCE_DIR}/tests/heg/heg_14_gamma/batch"
short_heg_SJ_eden_batch
short-heg-SJ-eden-batch.xml
4
4
TRUE
0
HEG14GSSJ_NEW_SCALARS # VMC
)

# batch driver energy density
qmc_run_and_check(
short-heg_14_gamma-sj_dmc_eden_batch
"${qmcpack_SOURCE_DIR}/tests/heg/heg_14_gamma/batch"
short_heg_SJ_dmc_eden_batch
short-heg-SJ-dmc-eden-batch.xml
4
4
TRUE
1
HEG14GSSJ_DMC_SCALARS # DMC
)

function(add_heg_eden_stats_check test_name output_prefix series reference_filename)
set(full_name "${test_name}-r4-t4")
set(check_name "${full_name}-energydensity")
if(QMC_OMP AND HAVE_MPI AND NOT TEST_MAX_PROCS LESS 16)
add_test(
NAME ${check_name}
COMMAND
${Python3_EXECUTABLE}
${qmcpack_SOURCE_DIR}/tests/scripts/check_stats.py
-s
${series}
-q
energydensity,EDcell
-e
2
-c
8
-p
${output_prefix}
-r
${reference_filename}
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/${full_name}")
set_property(TEST ${check_name} APPEND PROPERTY DEPENDS ${full_name})
set_property(TEST ${check_name} APPEND PROPERTY LABELS "QMCPACK-checking-results")
endif()
endfunction()

add_heg_eden_stats_check(
short-heg_14_gamma-sj_eden_batch
short_heg_SJ_eden_batch
0
qmc-ref/short_heg_SJ_eden_batch.s000.stat_ref_energydensity.dat)
add_heg_eden_stats_check(
short-heg_14_gamma-sj_dmc_eden_batch
short_heg_SJ_dmc_eden_batch
1
qmc-ref/short_heg_SJ_dmc_eden_batch.s001.stat_ref_energydensity.dat)

# batch deterministic
if(QMC_MIXED_PRECISION)
list(APPEND DET_HEG14GSSJ_SCALARS "totenergy" "-1.24699382 0.00002")
Expand Down
10 changes: 10 additions & 0 deletions ...eg/heg_14_gamma/batch/qmc-ref/short_heg_SJ_dmc_eden_batch.s001.stat_ref_energydensity.dat
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Original file line number Diff line number Diff line change
@@ -0,0 +1,10 @@
# T T_err V V_err W W_err
7.701687642616e-01 9.297670538182e-04 -1.880044146318e+00 9.435026343402e-04 1.400000000000e+01 9.156511964133e-17
9.626624475126e-02 3.490256604697e-04 -2.349321616666e-01 6.738082877798e-04 1.748674849950e+00 5.352045929504e-03
9.620137943728e-02 3.635563237728e-04 -2.348742918046e-01 6.931328365557e-04 1.749547812982e+00 5.588141222878e-03
9.630051621241e-02 3.782699432931e-04 -2.350908049413e-01 7.226825329440e-04 1.750521544532e+00 5.678370578703e-03
9.625569492348e-02 3.424985456192e-04 -2.350334669800e-01 6.455106703608e-04 1.750723780890e+00 5.179137061123e-03
9.619907762775e-02 3.607270693319e-04 -2.348151395562e-01 6.832492527105e-04 1.749000883020e+00 5.512199273707e-03
9.633886561148e-02 3.734801771907e-04 -2.351243586495e-01 6.957544754619e-04 1.751527937848e+00 5.349658297788e-03
9.621113052193e-02 3.553986065916e-04 -2.349236007679e-01 6.849711248010e-04 1.749278657949e+00 5.586085203157e-03
9.639585517599e-02 3.620350686496e-04 -2.352503219517e-01 6.756000545315e-04 1.750724532829e+00 5.411274265383e-03
10 changes: 10 additions & 0 deletions tests/heg/heg_14_gamma/batch/qmc-ref/short_heg_SJ_eden_batch.s000.stat_ref_energydensity.dat
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# T T_err V V_err W W_err
7.809944030678e-01 4.153666455982e-04 -1.854328037659e+00 3.837780085340e-04 1.400000000000e+01 3.004092001875e-17
9.761073878546e-02 1.543618291424e-04 -2.317162923937e-01 2.711924991568e-04 1.749600156250e+00 2.261529435217e-03
9.764586177813e-02 1.568374692326e-04 -2.317813077152e-01 2.900115900183e-04 1.749741562500e+00 2.108868505832e-03
9.767484527822e-02 1.674053514573e-04 -2.318416493742e-01 3.036195256048e-04 1.749991875000e+00 2.093010225280e-03
9.771935945445e-02 1.594176210134e-04 -2.319188713472e-01 2.663525541139e-04 1.750682343750e+00 2.365496347591e-03
9.750145732212e-02 1.540929643724e-04 -2.316427070495e-01 2.644606325834e-04 1.749095312500e+00 2.122103097207e-03
9.759441952282e-02 1.587821918948e-04 -2.317554760108e-01 2.781628691873e-04 1.750215000000e+00 2.144835018695e-03
9.765097017927e-02 1.589500289087e-04 -2.318786696601e-01 2.688542348687e-04 1.750779687500e+00 2.056197525570e-03
9.759675074728e-02 1.762249114623e-04 -2.317930641082e-01 2.888268307360e-04 1.749894062500e+00 2.181759409640e-03
65 changes: 65 additions & 0 deletions tests/heg/heg_14_gamma/batch/short-heg-SJ-dmc-batch.xml
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<?xml version="1.0"?>
<simulation>
<project id="short_heg_SJ_dmc_batch" series="0">
<parameter name="driver_version">batch</parameter>
</project>
<qmcsystem>
<simulationcell>
<parameter name="bconds">
p p p
</parameter>
<parameter name="LR_dim_cutoff" > 6 </parameter>
<parameter name="rs" > 5.0 </parameter>
<parameter name="nparticles" > 14 </parameter>
</simulationcell>
<particleset name="e" random="yes">
<group name="u" size="7" mass="1.0">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
<group name="d" size="7" mass="1.0">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
</particleset>
<wavefunction name="psi0" target="e">
<sposet_collection type="heg">
<sposet type="heg" name="spo_ud" size="7"/>
</sposet_collection>
<determinantset>
<slaterdeterminant>
<determinant id="updet" group="u" sposet="spo_ud" size="7"/>
<determinant id="downdet" group="d" sposet="spo_ud" size="7"/>
</slaterdeterminant>
</determinantset>
<jastrow name="J2" type="Two-Body" function="Bspline" optimize="yes">
<correlation speciesA="u" speciesB="u" size="5">
<coefficients id="uu" type="Array" optimize="yes">
1.082858193 0.6653279375 0.4358910287 0.2243616172 0.1102948764
</coefficients>
</correlation>
<correlation speciesA="u" speciesB="d" size="5">
<coefficients id="ud" type="Array" optimize="yes">
1.696171854 1.047722154 0.6275148566 0.3175982878 0.1446706214
</coefficients>
</correlation>
</jastrow>
</wavefunction>
<hamiltonian name="h0" type="generic" target="e">
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
</hamiltonian>
</qmcsystem>
<qmc method="vmc" move="pbyp">
<parameter name="warmupsteps" > 200 </parameter>
<parameter name="blocks" > 80 </parameter>
<parameter name="steps" > 10 </parameter>
<parameter name="tau" > 5.0 </parameter>
</qmc>
<qmc method="dmc" move="pbyp">
<parameter name="warmupsteps" > 200 </parameter>
<parameter name="blocks" > 800 </parameter>
<parameter name="steps" > 40 </parameter>
<parameter name="tau" > 0.125 </parameter>
</qmc>

</simulation>
81 changes: 81 additions & 0 deletions tests/heg/heg_14_gamma/batch/short-heg-SJ-dmc-eden-batch.xml
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<?xml version="1.0"?>
<simulation>
<project id="short_heg_SJ_dmc_eden_batch" series="0">
<parameter name="driver_version">batch</parameter>
</project>
<random seed="49154"/>
<qmcsystem>
<simulationcell>
<parameter name="bconds">
p p p
</parameter>
<parameter name="LR_dim_cutoff" > 6 </parameter>
<parameter name="rs" > 5.0 </parameter>
<parameter name="nparticles" > 14 </parameter>
</simulationcell>
<particleset name="e" random="yes">
<group name="u" size="7" mass="1.0">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
<group name="d" size="7" mass="1.0">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
</particleset>
<wavefunction name="psi0" target="e">
<sposet_collection type="heg">
<sposet type="heg" name="spo_ud" size="7"/>
</sposet_collection>
<determinantset>
<slaterdeterminant>
<determinant id="updet" group="u" sposet="spo_ud" size="7"/>
<determinant id="downdet" group="d" sposet="spo_ud" size="7"/>
</slaterdeterminant>
</determinantset>
<jastrow name="J2" type="Two-Body" function="Bspline" optimize="yes">
<correlation speciesA="u" speciesB="u" size="5">
<coefficients id="uu" type="Array" optimize="yes">
1.082858193 0.6653279375 0.4358910287 0.2243616172 0.1102948764
</coefficients>
</correlation>
<correlation speciesA="u" speciesB="d" size="5">
<coefficients id="ud" type="Array" optimize="yes">
1.696171854 1.047722154 0.6275148566 0.3175982878 0.1446706214
</coefficients>
</correlation>
</jastrow>
</wavefunction>
<hamiltonian name="h0" type="generic" target="e">
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
</hamiltonian>
</qmcsystem>
<qmc method="vmc" move="pbyp">
<parameter name="warmupsteps" > 200 </parameter>
<parameter name="blocks" > 80 </parameter>
<parameter name="steps" > 40 </parameter>
<parameter name="tau" > 5.0 </parameter>
<parameter name="total_walkers" > 64 </parameter>
<estimators>
<estimator name="LocalEnergy" hdf5="no" />
</estimators>
</qmc>
<qmc method="dmc" move="pbyp">
<parameter name="warmupsteps" > 200 </parameter>
<parameter name="blocks" > 800 </parameter>
<parameter name="steps" > 100 </parameter>
<parameter name="tau" > 0.06 </parameter>
<parameter name="total_walkers" > 64 </parameter>
<estimators>
<estimator type="EnergyDensity" name="EDcell" dynamic="e">
<spacegrid coord="cartesian">
<origin p1="zero" />
<axis p1="a1" scale=".5" label="x" grid="-1 (.25) 1" />
<axis p1="a2" scale=".5" label="y" grid="-1 (.25) 1" />
<axis p1="a3" scale=".5" label="z" grid="-1 (.25) 1" />
</spacegrid>
</estimator>
<estimator name="LocalEnergy" hdf5="no" />
</estimators>
</qmc>
</simulation>
71 changes: 71 additions & 0 deletions tests/heg/heg_14_gamma/batch/short-heg-SJ-eden-batch.xml
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<?xml version="1.0"?>
<simulation>
<project id="short_heg_SJ_eden_batch" series="0">
<parameter name="driver_version">batch</parameter>
</project>
<random seed="49154"/>
<qmcsystem>
<simulationcell>
<parameter name="bconds">
p p p
</parameter>
<parameter name="LR_dim_cutoff" > 6 </parameter>
<parameter name="rs" > 5.0 </parameter>
<parameter name="nparticles" > 14 </parameter>
</simulationcell>
<particleset name="e" random="yes">
<group name="u" size="7" mass="1.0">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
<group name="d" size="7" mass="1.0">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
</particleset>
<wavefunction name="psi0" target="e">
<sposet_collection type="heg">
<sposet type="heg" name="spo_ud" size="7"/>
</sposet_collection>
<determinantset>
<slaterdeterminant>
<determinant id="updet" group="u" sposet="spo_ud" size="7"/>
<determinant id="downdet" group="d" sposet="spo_ud" size="7"/>
</slaterdeterminant>
</determinantset>
<jastrow name="J2" type="Two-Body" function="Bspline" optimize="yes">
<correlation speciesA="u" speciesB="u" size="5">
<coefficients id="uu" type="Array" optimize="yes">
1.082858193 0.6653279375 0.4358910287 0.2243616172 0.1102948764
</coefficients>
</correlation>
<correlation speciesA="u" speciesB="d" size="5">
<coefficients id="ud" type="Array" optimize="yes">
1.696171854 1.047722154 0.6275148566 0.3175982878 0.1446706214
</coefficients>
</correlation>
</jastrow>
</wavefunction>
<hamiltonian name="h0" type="generic" target="e">
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
</hamiltonian>
</qmcsystem>
<qmc method="vmc" move="pbyp">
<parameter name="warmupsteps" > 200 </parameter>
<parameter name="blocks" > 102 </parameter>
<parameter name="steps" > 100 </parameter>
<parameter name="tau" > 5.0 </parameter>
<parameter name="total_walkers" > 64 </parameter>
<estimators>
<estimator type="EnergyDensity" name="EDcell" dynamic="e">
<spacegrid coord="cartesian">
<origin p1="zero" />
<axis p1="a1" scale=".5" label="x" grid="-1 (.25) 1" />
<axis p1="a2" scale=".5" label="y" grid="-1 (.25) 1" />
<axis p1="a3" scale=".5" label="z" grid="-1 (.25) 1" />
</spacegrid>
</estimator>
<estimator name="LocalEnergy" hdf5="no" />
</estimators>
</qmc>
</simulation>
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