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Add deterministic and statistical test for RMC density and spindensity check #4327

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merged 2 commits into from Nov 21, 2022
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Add deterministic and statistical test for RMC density and spindensity check #4327

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ddbe209
Add deterministic and statistical test for RMC density and spindensity
Hyeondeok-Shin Nov 18, 2022
459528d
Merge branch 'develop' into deterministic_test
prckent Nov 20, 2022
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120 changes: 120 additions & 0 deletions tests/solids/diamondC_1x1x1_pp/CMakeLists.txt
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Expand Up @@ -410,6 +410,26 @@ if(add_estimator_tests)
-r
qmc-ref/qmc_dens_dmc_short.s001.stat_ref_density.dat)

simple_run_and_check(
short-diamondC_1x1x1_pp-rmc-estimator-density
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
qmc_dens_rmc_short.in.xml
${NMPI}
${NOMP}
check_stats.py
-s
1
-q
density
-e
20
-c
8
-p
qmc_dens_rmc_short
-r
qmc-ref/qmc_dens_rmc_short.s001.stat_ref_density.dat)

simple_run_and_check(
long-diamondC_1x1x1_pp-vmc-estimator-density
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
Expand Down Expand Up @@ -450,6 +470,26 @@ if(add_estimator_tests)
-r
qmc-ref/qmc_dens_dmc_long.s001.stat_ref_density.dat)

simple_run_and_check(
long-diamondC_1x1x1_pp-rmc-estimator-density
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
qmc_dens_rmc_long.in.xml
${NMPI}
${NOMP}
check_stats.py
-s
1
-q
density
-e
20
-c
8
-p
qmc_dens_rmc_long
-r
qmc-ref/qmc_dens_rmc_long.s001.stat_ref_density.dat)

# spindensity tests
simple_run_and_check(
short-diamondC_1x1x1_pp-vmc-estimator-spindensity
Expand Down Expand Up @@ -537,6 +577,26 @@ if(add_estimator_tests)
-r
qmc-ref/qmc_spindens_dmc_short.s001.stat_ref_spindensity.dat)

simple_run_and_check(
short-diamondC_1x1x1_pp-rmc-estimator-spindensity
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
qmc_spindens_rmc_short.in.xml
${NMPI}
${NOMP}
check_stats.py
-s
1
-q
spindensity
-e
20
-c
8
-p
qmc_spindens_rmc_short
-r
qmc-ref/qmc_spindens_rmc_short.s001.stat_ref_spindensity.dat)

simple_run_and_check(
long-diamondC_1x1x1_pp-vmc-estimator-spindensity
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
Expand Down Expand Up @@ -577,6 +637,26 @@ if(add_estimator_tests)
-r
qmc-ref/qmc_spindens_dmc_long.s001.stat_ref_spindensity.dat)

simple_run_and_check(
long-diamondC_1x1x1_pp-rmc-estimator-spindensity
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
qmc_spindens_rmc_long.in.xml
${NMPI}
${NOMP}
check_stats.py
-s
1
-q
spindensity
-e
20
-c
8
-p
qmc_spindens_rmc_long
-r
qmc-ref/qmc_spindens_rmc_long.s001.stat_ref_spindensity.dat)

# 1rdm tests
if(NOT QMC_CUDA)
# no Jastrow tests
Expand Down Expand Up @@ -880,6 +960,26 @@ if(NOT QMC_CUDA)
-r
qmc-ref/det_qmc_dens_short_vmc_dmc.s001.stat_ref_density_4_4${OFEXT}.dat)

simple_run_and_check(
deterministic-diamondC_1x1x1_pp-rmc-estimator-density
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
det_qmc_dens_short_vmc_rmc.in.xml
1
1
check_stats.py
-s
1
-q
density
-e
1
-c
8
-p
det_qmc_dens_short_vmc_rmc
-r
qmc-ref/det_qmc_dens_short_vmc_rmc.s001.stat_ref_density_1_1.dat)

# spindensity tests
simple_run_and_check(
deterministic-diamondC_1x1x1_pp-vmc-estimator-spindensity
Expand Down Expand Up @@ -969,6 +1069,26 @@ if(NOT QMC_CUDA)
-r
qmc-ref/det_qmc_spindens_short_vmc_dmc.s001.stat_ref_spindensity_4_4${OFEXT}.dat)

simple_run_and_check(
deterministic-diamondC_1x1x1_pp-rmc-estimator-spindensity
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
det_qmc_spindens_short_vmc_rmc.in.xml
1
1
check_stats.py
-s
1
-q
spindensity
-e
1
-c
8
-p
det_qmc_spindens_short_vmc_rmc
-r
qmc-ref/det_qmc_spindens_short_vmc_rmc.s001.stat_ref_spindensity_1_1.dat)

simple_run_and_check(
deterministic-diamondC_1x1x1_pp-vmc-noJ-estimator-1rdm
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
Expand Down
105 changes: 105 additions & 0 deletions tests/solids/diamondC_1x1x1_pp/det_qmc_dens_short_vmc_rmc.in.xml
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@@ -0,0 +1,105 @@
<?xml version="1.0"?>
<simulation>
<project id="det_qmc_dens_short_vmc_rmc" series="0">
<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
</project>
<random seed="832"/>
<qmcsystem>
<simulationcell>
<parameter name="lattice" units="bohr">
3.37316115 3.37316115 0.00000000
0.00000000 3.37316115 3.37316115
3.37316115 0.00000000 3.37316115
</parameter>
<parameter name="bconds">
p p p
</parameter>
<parameter name="LR_dim_cutoff" > 15 </parameter>
</simulationcell>
<particleset name="e" random="yes">
<group name="u" size="4" mass="1.0">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
<group name="d" size="4" mass="1.0">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
</particleset>
<particleset name="ion0">
<group name="C" size="2" mass="21894.7135906">
<parameter name="charge" > 4 </parameter>
<parameter name="valence" > 4 </parameter>
<parameter name="atomicnumber" > 6 </parameter>
<parameter name="mass" > 21894.7135906 </parameter>
<attrib name="position" datatype="posArray" condition="0">
0.00000000 0.00000000 0.00000000
1.68658058 1.68658058 1.68658058
</attrib>
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<slaterdeterminant>
<determinant id="updet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="downdet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
</slaterdeterminant>
</determinantset>
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
<correlation elementType="C" size="8" cusp="0.0">
<coefficients id="eC" type="Array">
-0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038
-0.04445345869 -0.02135082917
</coefficients>
</correlation>
</jastrow>
<jastrow type="Two-Body" name="J2" function="bspline" print="yes">
<correlation speciesA="u" speciesB="u" size="8">
<coefficients id="uu" type="Array">
0.2797730287 0.2172604155 0.1656172964 0.1216984261 0.083995349 0.05302065936
0.02915953995 0.0122402581
</coefficients>
</correlation>
<correlation speciesA="u" speciesB="d" size="8">
<coefficients id="ud" type="Array">
0.4631099906 0.356399124 0.2587895287 0.1829298509 0.1233653291 0.07714708174
0.04145899033 0.01690645936
</coefficients>
</correlation>
</jastrow>
</wavefunction>
<hamiltonian name="h0" type="generic" target="e">
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
<pseudo elementType="C" href="C.BFD.xml"/>
</pairpot>
<estimator name="Density" type="density" delta="0.1 0.1 0.1"/>
</hamiltonian>
</qmcsystem>

<qmc method="vmc" move="pbyp">
<estimator name="LocalEnergy" hdf5="no"/>
<parameter name="walkers"> 64 </parameter>
<parameter name="substeps"> 1 </parameter>
<parameter name="warmupSteps"> 3 </parameter>
<parameter name="steps"> 1 </parameter>
<parameter name="blocks"> 1 </parameter>
<parameter name="timestep"> 1.0 </parameter>
<parameter name="usedrift"> no </parameter>
</qmc>
<qmc method="rmc" move="pbyp" checkpoint="-1">
<estimator name="RMC" hdf5="no"/>
<parameter name="warmupSteps"> 3 </parameter>
<parameter name="timestep"> 0.02 </parameter>
<parameter name="beads"> 20 </parameter>
<parameter name="steps"> 3 </parameter>
<parameter name="blocks"> 5 </parameter>
<parameter name="nonlocalmoves"> no </parameter>
</qmc>

</simulation>
107 changes: 107 additions & 0 deletions tests/solids/diamondC_1x1x1_pp/det_qmc_spindens_short_vmc_rmc.in.xml
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@@ -0,0 +1,107 @@
<?xml version="1.0"?>
<simulation>
<project id="det_qmc_spindens_short_vmc_rmc" series="0">
<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
</project>
<random seed="287"/>
<qmcsystem>
<simulationcell>
<parameter name="lattice" units="bohr">
3.37316115 3.37316115 0.00000000
0.00000000 3.37316115 3.37316115
3.37316115 0.00000000 3.37316115
</parameter>
<parameter name="bconds">
p p p
</parameter>
<parameter name="LR_dim_cutoff" > 15 </parameter>
</simulationcell>
<particleset name="e" random="yes">
<group name="u" size="4" mass="1.0">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
<group name="d" size="4" mass="1.0">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
</particleset>
<particleset name="ion0">
<group name="C" size="2" mass="21894.7135906">
<parameter name="charge" > 4 </parameter>
<parameter name="valence" > 4 </parameter>
<parameter name="atomicnumber" > 6 </parameter>
<parameter name="mass" > 21894.7135906 </parameter>
<attrib name="position" datatype="posArray" condition="0">
0.00000000 0.00000000 0.00000000
1.68658058 1.68658058 1.68658058
</attrib>
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<slaterdeterminant>
<determinant id="updet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="downdet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
</slaterdeterminant>
</determinantset>
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
<correlation elementType="C" size="8" cusp="0.0">
<coefficients id="eC" type="Array">
-0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038
-0.04445345869 -0.02135082917
</coefficients>
</correlation>
</jastrow>
<jastrow type="Two-Body" name="J2" function="bspline" print="yes">
<correlation speciesA="u" speciesB="u" size="8">
<coefficients id="uu" type="Array">
0.2797730287 0.2172604155 0.1656172964 0.1216984261 0.083995349 0.05302065936
0.02915953995 0.0122402581
</coefficients>
</correlation>
<correlation speciesA="u" speciesB="d" size="8">
<coefficients id="ud" type="Array">
0.4631099906 0.356399124 0.2587895287 0.1829298509 0.1233653291 0.07714708174
0.04145899033 0.01690645936
</coefficients>
</correlation>
</jastrow>
</wavefunction>
<hamiltonian name="h0" type="generic" target="e">
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
<pseudo elementType="C" href="C.BFD.xml"/>
</pairpot>
<estimator type="spindensity" name="SpinDensity" report="yes">
<parameter name="grid"> 10 10 10 </parameter>
</estimator>
</hamiltonian>
</qmcsystem>

<qmc method="vmc" move="pbyp">
<estimator name="LocalEnergy" hdf5="no"/>
<parameter name="walkers"> 64 </parameter>
<parameter name="substeps"> 1 </parameter>
<parameter name="warmupSteps"> 3 </parameter>
<parameter name="steps"> 1 </parameter>
<parameter name="blocks"> 1 </parameter>
<parameter name="timestep"> 1.0 </parameter>
<parameter name="usedrift"> no </parameter>
</qmc>
<qmc method="rmc" move="pbyp" checkpoint="-1">
<estimator name="RMC" hdf5="no"/>
<parameter name="warmupSteps"> 3 </parameter>
<parameter name="timestep"> 0.02 </parameter>
<parameter name="beads"> 20 </parameter>
<parameter name="steps"> 3 </parameter>
<parameter name="blocks"> 5 </parameter>
<parameter name="nonlocalmoves"> no </parameter>
</qmc>

</simulation>
10 changes: 10 additions & 0 deletions ...solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_dens_short_vmc_rmc.s001.stat_ref_density_1_1.dat
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@@ -0,0 +1,10 @@
# tot tot_err
8.00000000e+00 3.14018492e-16
3.33333333e+00 3.66414054e-01
1.75000000e+00 4.14578099e-01
8.33333333e-02 7.21687836e-02
6.66666667e-01 1.66666667e-01
8.33333333e-02 7.21687836e-02
6.66666667e-01 1.17851130e-01
8.33333333e-01 2.20479276e-01
5.83333333e-01 2.44144387e-01
10 changes: 10 additions & 0 deletions ...iamondC_1x1x1_pp/qmc-ref/det_qmc_spindens_short_vmc_rmc.s001.stat_ref_spindensity_1_1.dat
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# d d_err u u_err
4.00000000e+00 0.00000000e+00 4.00000000e+00 1.11022302e-16
1.50000000e+00 1.44337567e-01 5.00000000e-01 2.40562612e-01
6.66666667e-01 2.63523138e-01 5.00000000e-01 2.20479276e-01
5.83333333e-01 1.90940654e-01 9.16666667e-01 1.38192700e-01
0.00000000e+00 0.00000000e+00 5.83333333e-01 1.78406008e-01
5.00000000e-01 1.86338998e-01 8.33333333e-01 1.44337567e-01
3.33333333e-01 1.17851130e-01 1.66666667e-01 1.44337567e-01
1.66666667e-01 1.44337567e-01 0.00000000e+00 0.00000000e+00
2.50000000e-01 7.21687836e-02 5.00000000e-01 2.40562612e-01