Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Update references for spline spo excited state test #4187

Merged
merged 2 commits into from
Aug 19, 2022
Merged
Show file tree
Hide file tree
Changes from 1 commit
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
36 changes: 18 additions & 18 deletions tests/solids/diamondC_1x1x1_pp/CMakeLists.txt
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

Large diffs are not rendered by default.

20,000 changes: 10,000 additions & 10,000 deletions tests/solids/diamondC_1x1x1_pp/qmc-ref/qmc_ref_vmc_dmc_excited.s001.scalar.dat

Large diffs are not rendered by default.

22 changes: 11 additions & 11 deletions tests/solids/diamondC_2x1x1_pp/CMakeLists.txt
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
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>
Loading