Skip to content

Commit

Permalink
Add kspace jastrow batched test
Browse files Browse the repository at this point in the history
  • Loading branch information
@prckent
prckent committed Mar 2, 2025
1 parent 40c234c commit cccff7b
Show file tree
Hide file tree
Showing 2 changed files with 143 additions and 28 deletions.
65 changes: 37 additions & 28 deletions tests/solids/diamondC_1x1x1_pp/CMakeLists.txt
View file
Original file line number Diff line number Diff line change
Expand Up @@ -74,35 +74,44 @@ qmc_run_and_check(
DIAMOND_SCALARS # VMC
)

if(NOT ENABLE_OFFLOAD)
list(APPEND DIAMOND_KSPACE_SCALARS "totenergy" "-10.500719 0.001769")
list(APPEND DIAMOND_KSPACE_SCALARS "variance" "0.312264 0.028662")
qmc_run_and_check(
short-diamondC_1x1x1_pp-vmc_sdj_kspace
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
qmc_short_kspace
qmc_short_kspace.in.xml
1
16
TRUE
0
DIAMOND_KSPACE_SCALARS # VMC
)
list(APPEND DIAMOND_KSPACE_SCALARS "totenergy" "-10.500719 0.001769")
list(APPEND DIAMOND_KSPACE_SCALARS "variance" "0.312264 0.028662")
qmc_run_and_check(
short-diamondC_1x1x1_pp-vmc_sdj_kspace
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
qmc_short_kspace
qmc_short_kspace.in.xml
1
16
TRUE
0
DIAMOND_KSPACE_SCALARS # VMC
)

qmc_run_and_check(
short-diamondC_1x1x1_pp-vmc_sdj_kspace
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
qmc_short_kspace_4_4
qmc_short_kspace_4_4.in.xml
4
4
TRUE
0
DIAMOND_KSPACE_SCALARS # VMC
)

qmc_run_and_check(
short-diamondC_1x1x1_pp-vmcbatch_sdj_kspace
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
qmc_short_vmcbatch_kspace
qmc_short_vmcbatch_kspace.in.xml
1
16
TRUE
0
DIAMOND_KSPACE_SCALARS # VMC
)

qmc_run_and_check(
short-diamondC_1x1x1_pp-vmc_sdj_kspace
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
qmc_short_kspace_4_4
qmc_short_kspace_4_4.in.xml
4
4
TRUE
0
DIAMOND_KSPACE_SCALARS # VMC
)
else()
message(VERBOSE "Skipping k-space Jastrow tests because they are not supported by OFFLOAD build (ENABLE_OFFLOAD=1)")
endif()

# Reference OPT run in qmc-ref
list(APPEND DIAMOND_OPT_SCALARS "totenergy" "-10.49370 0.0024")
Expand Down
106 changes: 106 additions & 0 deletions tests/solids/diamondC_1x1x1_pp/qmc_short_vmcbatch_kspace.in.xml
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,106 @@
<?xml version="1.0"?>
<simulation>
<project id="qmc_short_vmcbatch_kspace" series="0">
<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
<parameter name="driver_version">batched</parameter>
</project>
<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">
<sposet_collection type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="double">
<sposet type="bspline" name="spo_ud" size="4" spindataset="0"/>
</sposet_collection>
<determinantset>
<slaterdeterminant>
<determinant sposet="spo_ud"/>
<determinant sposet="spo_ud"/>
</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">
-0.3172516203 -0.2714551466 -0.2368308755 -0.1959509965 -0.149673524 -0.1006788799
-0.05799436967 -0.02665568718
</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">
0.1565069657 0.09355554336 0.05545579912 0.03036465466 0.01435568497 0.006079234192
0.002239268468 0.0004061168885
</coefficients>
</correlation>
<correlation speciesA="u" speciesB="d" size="8">
<coefficients id="ud" type="Array">
0.3471853819 0.2358509257 0.1524282487 0.09492328518 0.05658982415 0.03179902398
0.01573872491 0.006318590212
</coefficients>
</correlation>
</jastrow>
<jastrow type="kSpace" name="Jk" source="ion0">
<correlation kc="4.0" type="One-Body" symmetry="cystal">
<coefficients id="cG1" type="Array">
0.1677864259 0.07820325644 -0.6566847458 -0.02628407681 -0.07400038353
0.01567881686 0.03340956598 -0.02233451109
</coefficients>
</correlation>
<correlation kc="4.0" type="Two-Body" symmetry="crystal">
<coefficients id="cG2" type="Array">
-0.7187512443 -0.4334973599 -0.04630107772 -0.01242607163 0.00287093506
-0.003361327138
</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" algorithm="non-batched">
<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="total_walkers" > 16 </parameter>
<parameter name="blocks" > 1000 </parameter>
<parameter name="steps" > 8.0 </parameter>
<parameter name="subSteps" > 2 </parameter>
<parameter name="timestep" > 0.3 </parameter>
<parameter name="warmupSteps" > 100 </parameter>
</qmc>
</simulation>

0 comments on commit cccff7b

Please sign in to comment.