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Add deterministic test of 2x1x1 diamond for plane-wave #3771

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merged 2 commits into from
Jan 27, 2022
Merged

Add deterministic test of 2x1x1 diamond for plane-wave #3771

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112b423
Add deterministic test of 2x1x1 diamond for plane-wave
Hyeondeok-Shin Jan 26, 2022
100abc5
Merge branch 'develop' into deterministic_test
prckent Jan 26, 2022
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33 changes: 33 additions & 0 deletions tests/solids/diamondC_2x1x1_pp/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -1487,6 +1487,39 @@ if(NOT QMC_CUDA)
)


if(QMC_MIXED_PRECISION)
list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "totenergy" "-14.12642652 0.00001462")
list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "kinetic" "17.30728109 0.00001749")
list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "potential" "-31.43370761 0.00000912")
list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "eeenergy" "-5.82744511 0.00000144")
list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "ionion" "-25.55133371 0.00000135")
list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "localecp" "-2.73935358 0.00000562")
list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "nonlocalecp" "2.68442478 0.00000442")
list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "samples" "151 0.0")
else()
list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "totenergy" "-14.12642406 0.000001")
list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "kinetic" "17.30727697 0.000001")
list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "potential" "-31.43370103 0.000001")
list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "eeenergy" "-5.82744518 0.000001")
list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "ionion" "-25.55132719 0.000001")
list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "localecp" "-2.73935077 0.000001")
list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "nonlocalecp" "2.68442212 0.000001")
list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "samples" "151.00000000 0.0")
endif()

qmc_run_and_check(
deterministic-diamondC_2x1x1_pp-dmc_pw_sdj
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1_pp"
det_qmc_vmc_dmc_pw
det_qmc_vmc_dmc_pw.in.xml
1
1
TRUE
1
DET_DIAMOND2_DMC_PW_SCALARS # dMC
)


# CUDA references
else()
# VMC runs
Expand Down
108 changes: 108 additions & 0 deletions tests/solids/diamondC_2x1x1_pp/det_qmc_vmc_dmc_pw.in.xml
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Original file line number Diff line number Diff line change
@@ -0,0 +1,108 @@
<?xml version="1.0"?>
<simulation>
<project id="det_qmc_vmc_dmc_pw" series="0">
<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
</project>
<random seed="583"/>
<qmcsystem>
<simulationcell>
<parameter name="lattice" units="bohr">
6.74632230 6.74632230 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="8" mass="1.0">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
<group name="d" size="8" mass="1.0">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
</particleset>
<particleset name="ion0">
<group name="C" size="4" 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
3.37316115 3.37316115 0.00000000
5.05974172 5.05974172 1.68658058
</attrib>
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="pw" href="pwscf.pwscf.h5" tilematrix="2 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="double">
<slaterdeterminant>
<determinant id="updet" size="8">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="downdet" size="8">
<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">
-0.137281409 -0.1032026175 -0.0857843003 -0.07105398747 -0.05719926375
-0.04090373292 -0.0259365816 -0.01321962532
</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">
0.2969700506 0.2407083361 0.1830009217 0.1355563432 0.09514725057 0.06112611044
0.03450633959 0.01532305926
</coefficients>
</correlation>
<correlation speciesA="u" speciesB="d" size="8">
<coefficients id="ud" type="Array">
0.4704510359 0.3531940571 0.2579420961 0.1820538307 0.1211946391 0.07487030513
0.04028963542 0.01742251234
</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="flux" name="Flux"/> -->
</hamiltonian>
</qmcsystem>

<qmc method="vmc" move="pbyp">
<estimator name="LocalEnergy" hdf5="no"/>
<parameter name="walkers"> 16 </parameter>
<parameter name="substeps"> 1 </parameter>
<parameter name="warmupSteps"> 1 </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="dmc" move="pbyp" checkpoint="-1">
<estimator name="LocalEnergy" hdf5="no"/>
<parameter name="targetwalkers"> 16 </parameter>
<parameter name="reconfiguration"> no </parameter>
<parameter name="warmupSteps"> 3 </parameter>
<parameter name="timestep"> 0.005 </parameter>
<parameter name="steps"> 3 </parameter>
<parameter name="blocks"> 3 </parameter>
<parameter name="nonlocalmoves"> no </parameter>
</qmc>

</simulation>