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Update references for spline spo excited state test #4187

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merged 2 commits into from
Aug 19, 2022
Merged

Update references for spline spo excited state test #4187

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3390a9b
Update references for spline spo excited state test
Hyeondeok-Shin Aug 17, 2022
df7c5fa
Merge branch 'develop' into deterministic_test
ye-luo Aug 19, 2022
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36 changes: 18 additions & 18 deletions tests/solids/diamondC_1x1x1_pp/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -135,15 +135,15 @@ qmc_run_and_check(
)

# Excited state
list(APPEND DIAMOND_EXCITED_SCALARS "totenergy" "-9.997214 0.002156")
list(APPEND DIAMOND_EXCITED_SCALARS "kinetic" "11.454674 0.017147")
list(APPEND DIAMOND_EXCITED_SCALARS "potential" "-21.451888 0.017343")
list(APPEND DIAMOND_EXCITED_SCALARS "eeenergy" "-2.790777 0.004311")
list(APPEND DIAMOND_EXCITED_SCALARS "ionion" "-12.77567000 0.00001")
list(APPEND DIAMOND_EXCITED_SCALARS "localecp" "-6.493792 0.019499")
list(APPEND DIAMOND_EXCITED_SCALARS "nonlocalecp" "0.608349 0.005683")
list(APPEND DIAMOND_EXCITED_SCALARS "totenergy" "-10.28759285 0.001023")
list(APPEND DIAMOND_EXCITED_SCALARS "kinetic" "11.41778633 0.066764")
list(APPEND DIAMOND_EXCITED_SCALARS "potential" "-21.70537918 0.008371")
list(APPEND DIAMOND_EXCITED_SCALARS "eeenergy" "-2.78731301 0.002097")
list(APPEND DIAMOND_EXCITED_SCALARS "ionion" "-12.77566741 0.000001")
list(APPEND DIAMOND_EXCITED_SCALARS "localecp" "-6.74480856 0.009475")
list(APPEND DIAMOND_EXCITED_SCALARS "nonlocalecp" "0.60240980 0.002763")
list(APPEND DIAMOND_EXCITED_SCALARS "samples" "128000 0.0")
list(APPEND DIAMOND_EXCITED_SCALARS "mpc" "-2.504948 0.004507")
list(APPEND DIAMOND_EXCITED_SCALARS "mpc" "-2.52743302 0.00222")

qmc_run_and_check(
short-diamondC_1x1x1_pp-vmc_sdj_excited
Expand All @@ -157,13 +157,13 @@ qmc_run_and_check(
DIAMOND_EXCITED_SCALARS # VMC
)

list(APPEND DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-10.057283 0.003216")
list(APPEND DIAMOND_DMC_EXCITED_SCALARS "kinetic" "11.598366 0.027848")
list(APPEND DIAMOND_DMC_EXCITED_SCALARS "potential" "-21.655650 0.029074")
list(APPEND DIAMOND_DMC_EXCITED_SCALARS "localecp" "-6.711209 0.035888")
list(APPEND DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "0.647451 0.008633")
list(APPEND DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-2.816225 0.007467")
list(APPEND DIAMOND_DMC_EXCITED_SCALARS "mpc" "-2.548944 0.00801")
list(APPEND DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-10.33095572 0.002735")
list(APPEND DIAMOND_DMC_EXCITED_SCALARS "kinetic" "11.48677399 0.027304")
list(APPEND DIAMOND_DMC_EXCITED_SCALARS "potential" "-21.81772971 0.028082")
list(APPEND DIAMOND_DMC_EXCITED_SCALARS "localecp" "-6.87597125 0.03417")
list(APPEND DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "0.63559539 0.008290")
list(APPEND DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-2.80168644 0.00774")
list(APPEND DIAMOND_DMC_EXCITED_SCALARS "mpc" "-2.55373919 0.008215")

qmc_run_and_check(
short-diamondC_1x1x1_pp-dmc_sdj_excited
Expand Down Expand Up @@ -321,9 +321,9 @@ qmc_run_and_check(
)

# Excited state
list(APPEND LONG_DIAMOND_EXCITED_SCALARS "totenergy" "-9.997214 0.000073")
list(APPEND LONG_DIAMOND_EXCITED_SCALARS "totenergy" "-10.28759285 0.000033")
list(APPEND LONG_DIAMOND_EXCITED_SCALARS "samples" "122880000 0.0")
list(APPEND LONG_DIAMOND_EXCITED_SCALARS "flux" "-0.006826 0.040699")
list(APPEND LONG_DIAMOND_EXCITED_SCALARS "flux" "-0.01469770 0.025542")

qmc_run_and_check(
long-diamondC_1x1x1_pp-vmc_sdj_excited
Expand All @@ -337,7 +337,7 @@ qmc_run_and_check(
LONG_DIAMOND_EXCITED_SCALARS # VMC
)

list(APPEND LONG_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-10.057283 0.001061")
list(APPEND LONG_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-10.33095572 0.000865")

qmc_run_and_check(
long-diamondC_1x1x1_pp-dmc_sdj_excited
Expand Down
20,000 changes: 10,000 additions & 10,000 deletions tests/solids/diamondC_1x1x1_pp/qmc-ref/qmc_ref_excited.s000.scalar.dat
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20,000 changes: 10,000 additions & 10,000 deletions tests/solids/diamondC_1x1x1_pp/qmc-ref/qmc_ref_vmc_dmc_excited.s001.scalar.dat
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22 changes: 11 additions & 11 deletions tests/solids/diamondC_2x1x1_pp/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -193,13 +193,13 @@ qmc_run_and_check(

# Excited state

list(APPEND DIAMOND2_EXCITED_SCALARS "totenergy" "-21.117471 0.007937")
list(APPEND DIAMOND2_EXCITED_SCALARS "kinetic" "20.070595 0.043211")
list(APPEND DIAMOND2_EXCITED_SCALARS "potential" "-41.188066 0.044583")
list(APPEND DIAMOND2_EXCITED_SCALARS "eeenergy" "-5.453806 0.013619")
list(APPEND DIAMOND2_EXCITED_SCALARS "ionion" "-25.551327 0.00001")
list(APPEND DIAMOND2_EXCITED_SCALARS "localecp" "-11.732568 0.050756")
list(APPEND DIAMOND2_EXCITED_SCALARS "nonlocalecp" "1.549634 0.018029")
list(APPEND DIAMOND2_EXCITED_SCALARS "totenergy" "-21.40993432 0.003654")
list(APPEND DIAMOND2_EXCITED_SCALARS "kinetic" "20.06024293 0.022415")
list(APPEND DIAMOND2_EXCITED_SCALARS "potential" "-41.47017725 0.023043")
list(APPEND DIAMOND2_EXCITED_SCALARS "eeenergy" "-5.45766545 0.006076")
list(APPEND DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132697 0.000001")
list(APPEND DIAMOND2_EXCITED_SCALARS "localecp" "-12.00615417 0.027085")
list(APPEND DIAMOND2_EXCITED_SCALARS "nonlocalecp" "1.54496935 0.0092")
list(APPEND DIAMOND2_EXCITED_SCALARS "samples" "32000 0.0")

qmc_run_and_check(
Expand All @@ -214,7 +214,7 @@ qmc_run_and_check(
DIAMOND2_EXCITED_SCALARS # VMC
)

list(APPEND DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-21.359004 0.012291")
list(APPEND DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-21.61047356 0.010888")

qmc_run_and_check(
short-diamondC_2x1x1_pp-dmc_sdj_excited
Expand Down Expand Up @@ -289,9 +289,9 @@ qmc_run_and_check(
)

# Excited state
list(APPEND LONG_DIAMOND2_EXCITED_SCALARS "totenergy" "-21.117471 0.00027")
list(APPEND LONG_DIAMOND2_EXCITED_SCALARS "totenergy" "-21.40993432 0.000124")
list(APPEND LONG_DIAMOND2_EXCITED_SCALARS "samples" "30720000 0.0")
list(APPEND LONG_DIAMOND2_EXCITED_SCALARS "flux" "-0.042346 0.075078")
list(APPEND LONG_DIAMOND2_EXCITED_SCALARS "flux" "-0.03079667 0.061095")

qmc_run_and_check(
long-diamondC_2x1x1_pp-vmc_sdj_excited
Expand All @@ -305,7 +305,7 @@ qmc_run_and_check(
LONG_DIAMOND2_EXCITED_SCALARS # VMC
)

list(APPEND LONG_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-21.359004 0.004056")
list(APPEND LONG_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-21.61047356 0.001089")
qmc_run_and_check(
long-diamondC_2x1x1_pp-dmc_sdj_excited
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1_pp"
Expand Down
95 changes: 95 additions & 0 deletions tests/solids/diamondC_2x1x1_pp/qmc-ref/qmc_ref_excited.in.xml
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Original file line number Diff line number Diff line change
@@ -0,0 +1,95 @@
<?xml version="1.0"?>
<simulation>
<project id="qmc_ref_excited" series="0">
<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
</project>
<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="einspline" 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="excited" spindataset="0">
-8 9
</occupation>
</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">
<parameter name="walkers" > 16 </parameter>
<parameter name="blocks" > 10000 </parameter>
<parameter name="steps" > 1920.0 </parameter>
<parameter name="subSteps" > 2 </parameter>
<parameter name="timestep" > 0.3 </parameter>
<parameter name="warmupSteps" > 100 </parameter>
</qmc>
</simulation>
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