Merge pull request #5344 from prckent/lihbatch

Add batched LiH solid tests
QMCPACK · Feb 27, 2025 · 98ab9a5 · 98ab9a5
2 parents c365b3f + d1882ac
commit 98ab9a5
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diff --git a/tests/solids/LiH_solid_1x1x1_pp/CMakeLists.txt b/tests/solids/LiH_solid_1x1x1_pp/CMakeLists.txt
@@ -31,6 +31,18 @@ qmc_run_and_check(
   LIH_GAMMA_SCALARS # VMC
 )
 
+qmc_run_and_check(
+  short-LiH_solid_1x1x1_pp-gamma-drift-vmcbatch_hf_noj
+  "${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
+  hf_vmcbatch_LiH-gamma-drift
+  hf_vmcbatch_LiH-gamma-drift.xml
+  1
+  16
+  TRUE
+  0
+  LIH_GAMMA_SCALARS # VMC
+)
+
 list(APPEND LIH_X_SCALARS "kinetic" "7.3772282047321536 0.024")
 list(APPEND LIH_X_SCALARS "localecp" "-11.414410381100344 0.025")
 list(APPEND LIH_X_SCALARS "samples" "1600000 0.0")
@@ -60,6 +72,18 @@ qmc_run_and_check(
   LIH_X_SCALARS # VMC
 )
 
+qmc_run_and_check(
+  short-LiH_solid_1x1x1_pp-x-drift-vmcbatch_hf_noj
+  "${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
+  hf_vmcbatch_LiH-x-drift
+  hf_vmcbatch_LiH-x-drift.xml
+  1
+  16
+  TRUE
+  0
+  LIH_X_SCALARS # VMC
+)
+
 # Hybridrep is not implemented in legacy CUDA but should be correctly error trapped
 qmc_run_and_check(
   short-LiH_solid_1x1x1_hybridrep_pp-x-vmc_hf_noj
@@ -109,6 +133,18 @@ qmc_run_and_check(
   LIH_ARB_SCALARS # VMC
 )
 
+qmc_run_and_check(
+  short-LiH_solid_1x1x1_pp-arb-drift-vmcbatch_hf_noj
+  "${qmcpack_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
+  hf_vmcbatch_LiH-arb-drift
+  hf_vmcbatch_LiH-arb-drift.xml
+  1
+  16
+  ${LIH_ARB_SUCCEED}
+  0
+  LIH_ARB_SCALARS # VMC
+)
+
 # multi-slater determinant requires complex build to run. Ensure fails with real/non-complex build
 list(APPEND LIH_MD_GAMMA_SCALARS "totenergy" "-8.489858484145001 0.004")
 if(QMC_COMPLEX)

diff --git a/tests/solids/LiH_solid_1x1x1_pp/hf_vmcbatch_LiH-arb-drift.xml b/tests/solids/LiH_solid_1x1x1_pp/hf_vmcbatch_LiH-arb-drift.xml
@@ -0,0 +1,85 @@
+<?xml version="1.0"?>
+<simulation>
+  <project id="hf_vmcbatch_LiH-arb-drift" series="0">
+    <parameter name="driver_version">batched</parameter>
+  </project>
+  <!--random seed="49154"/-->
+
+  <qmcsystem>
+    <simulationcell>
+       <parameter name="lattice" units="bohr">
+        -3.550000  0.000000  3.550000
+         0.000000  3.550000  3.550000
+        -3.550000  3.550000  0.000000
+       </parameter>
+       <parameter name="bconds">
+          p p p
+       </parameter>
+       <parameter name="LR_dim_cutoff"       >    10                 </parameter>
+    </simulationcell>
+    <particleset name="e" random="yes" random_source="i">
+       <group name="u" size="2" mass="1.0">
+          <parameter name="charge"              >    -1                    </parameter>
+          <parameter name="mass"                >    1.0                   </parameter>
+       </group>
+       <group name="d" size="2" mass="1.0">
+          <parameter name="charge"              >    -1                    </parameter>
+          <parameter name="mass"                >    1.0                   </parameter>
+       </group>
+    </particleset>
+    <particleset name="i" size="2">
+       <group name="Li">
+          <parameter name="charge"              >    3                     </parameter>
+          <parameter name="valence"             >    3                     </parameter>
+          <parameter name="atomicnumber"        >    3                     </parameter>
+          <parameter name="mass"                >    12753.131164          </parameter>
+       </group>
+       <group name="H">
+          <parameter name="charge"              >    1                     </parameter>
+          <parameter name="valence"             >    1                     </parameter>
+          <parameter name="atomicnumber"        >    1                     </parameter>
+          <parameter name="mass"                >    1837.36221934            </parameter>
+       </group>
+       <attrib name="position" datatype="posArray" condition="0">
+                0.00000000        0.00000000        0.00000000
+                3.55000000        3.55000000        3.55000000
+       </attrib>
+       <attrib name="ionid" datatype="stringArray">
+         Li H
+       </attrib>
+    </particleset>
+    <wavefunction name="psi0" target="e">
+     <sposet_collection type="bspline" href="LiH-arb.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" meshfactor="1.0" source="i"  precision="double">
+       <sposet type="bspline" name="spo_ud" size="2" spindataset="0"/>
+     </sposet_collection> 
+     <determinantset>
+       <slaterdeterminant>
+         <determinant sposet="spo_ud"/>
+         <determinant sposet="spo_ud"/>
+       </slaterdeterminant>
+     </determinantset>
+   </wavefunction>
+  </qmcsystem>
+
+  <hamiltonian name="h0" type="generic" target="e">
+    <pairpot type="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml">
+      <pseudo elementType="Li" href="Li.xml"/>
+      <pseudo elementType="H" href="H.xml"/>
+    </pairpot>
+    <constant name="IonIon" type="coulomb" source="i" target="i"/>
+    <pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
+    <estimator type="flux" name="Flux"/>
+  </hamiltonian>
+
+  <qmc method="vmc" move="pbyp" gpu="yes">
+    <estimator name="LocalEnergy" hdf5="no"/>
+    <parameter name="total_walkers">    16 </parameter>
+    <parameter name="substeps">  5 </parameter>
+    <parameter name="warmupSteps">  400 </parameter>
+    <parameter name="steps">  100 </parameter>
+    <parameter name="blocks">  1000 </parameter>
+    <parameter name="timestep">  1.0 </parameter>
+    <parameter name="usedrift">   yes </parameter>
+  </qmc>
+
+</simulation>
diff --git a/tests/solids/LiH_solid_1x1x1_pp/hf_vmcbatch_LiH-gamma-drift.xml b/tests/solids/LiH_solid_1x1x1_pp/hf_vmcbatch_LiH-gamma-drift.xml
@@ -0,0 +1,85 @@
+<?xml version="1.0"?>
+<simulation>
+  <project id="hf_vmcbatch_LiH-gamma-drift" series="0">
+    <parameter name="driver_version">batched</parameter>
+  </project>
+  <!--random seed="49154"/-->
+
+  <qmcsystem>
+    <simulationcell>
+       <parameter name="lattice" units="bohr">
+        -3.550000  0.000000  3.550000
+         0.000000  3.550000  3.550000
+        -3.550000  3.550000  0.000000
+       </parameter>
+       <parameter name="bconds">
+          p p p
+       </parameter>
+       <parameter name="LR_dim_cutoff"       >    10                 </parameter>
+    </simulationcell>
+    <particleset name="e" random="yes" random_source="i">
+       <group name="u" size="2" mass="1.0">
+          <parameter name="charge"              >    -1                    </parameter>
+          <parameter name="mass"                >    1.0                   </parameter>
+       </group>
+       <group name="d" size="2" mass="1.0">
+          <parameter name="charge"              >    -1                    </parameter>
+          <parameter name="mass"                >    1.0                   </parameter>
+       </group>
+    </particleset>
+    <particleset name="i" size="2">
+       <group name="Li">
+          <parameter name="charge"              >    3                     </parameter>
+          <parameter name="valence"             >    3                     </parameter>
+          <parameter name="atomicnumber"        >    3                     </parameter>
+          <parameter name="mass"                >    12753.131164          </parameter>
+       </group>
+       <group name="H">
+          <parameter name="charge"              >    1                     </parameter>
+          <parameter name="valence"             >    1                     </parameter>
+          <parameter name="atomicnumber"        >    1                     </parameter>
+          <parameter name="mass"                >    1837.36221934            </parameter>
+       </group>
+       <attrib name="position" datatype="posArray" condition="0">
+                0.00000000        0.00000000        0.00000000
+                3.55000000        3.55000000        3.55000000
+       </attrib>
+       <attrib name="ionid" datatype="stringArray">
+         Li H
+       </attrib>
+    </particleset>
+    <wavefunction name="psi0" target="e">
+     <sposet_collection type="bspline" href="LiH-gamma.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="-1" meshfactor="1.0" source="i"  precision="double" twist="0  0  0">
+       <sposet type="bspline" name="spo_ud" size="2" spindataset="0"/>
+     </sposet_collection> 
+     <determinantset>
+       <slaterdeterminant>
+         <determinant sposet="spo_ud"/>
+         <determinant sposet="spo_ud"/>
+       </slaterdeterminant>
+     </determinantset>
+   </wavefunction>
+  </qmcsystem>
+
+  <hamiltonian name="h0" type="generic" target="e">
+    <pairpot type="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml">
+      <pseudo elementType="Li" href="Li.xml"/>
+      <pseudo elementType="H" href="H.xml"/>
+    </pairpot>
+    <constant name="IonIon" type="coulomb" source="i" target="i"/>
+    <pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
+    <estimator type="flux" name="Flux"/>
+  </hamiltonian>
+
+  <qmc method="vmc" move="pbyp" gpu="yes">
+    <estimator name="LocalEnergy" hdf5="no"/>
+    <parameter name="total_walkers">    16 </parameter>
+    <parameter name="substeps">  5 </parameter>
+    <parameter name="warmupSteps">  400 </parameter>
+    <parameter name="steps">  100 </parameter>
+    <parameter name="blocks">  1000 </parameter>
+    <parameter name="timestep">  1.0 </parameter>
+    <parameter name="usedrift">   yes </parameter>
+  </qmc>
+
+</simulation>
diff --git a/tests/solids/LiH_solid_1x1x1_pp/hf_vmcbatch_LiH-x-drift.xml b/tests/solids/LiH_solid_1x1x1_pp/hf_vmcbatch_LiH-x-drift.xml
@@ -0,0 +1,85 @@
+<?xml version="1.0"?>
+<simulation>
+  <project id="hf_vmcbatch_LiH-x-drift" series="0">
+    <parameter name="driver_version">batched</parameter>
+  </project>
+  <!--random seed="49154"/-->
+
+  <qmcsystem>
+    <simulationcell>
+       <parameter name="lattice" units="bohr">
+        -3.550000  0.000000  3.550000
+         0.000000  3.550000  3.550000
+        -3.550000  3.550000  0.000000
+       </parameter>
+       <parameter name="bconds">
+          p p p
+       </parameter>
+       <parameter name="LR_dim_cutoff"       >    10                 </parameter>
+    </simulationcell>
+    <particleset name="e" random="yes" random_source="i">
+       <group name="u" size="2" mass="1.0">
+          <parameter name="charge"              >    -1                    </parameter>
+          <parameter name="mass"                >    1.0                   </parameter>
+       </group>
+       <group name="d" size="2" mass="1.0">
+          <parameter name="charge"              >    -1                    </parameter>
+          <parameter name="mass"                >    1.0                   </parameter>
+       </group>
+    </particleset>
+    <particleset name="i" size="2">
+       <group name="Li">
+          <parameter name="charge"              >    3                     </parameter>
+          <parameter name="valence"             >    3                     </parameter>
+          <parameter name="atomicnumber"        >    3                     </parameter>
+          <parameter name="mass"                >    12753.131164          </parameter>
+       </group>
+       <group name="H">
+          <parameter name="charge"              >    1                     </parameter>
+          <parameter name="valence"             >    1                     </parameter>
+          <parameter name="atomicnumber"        >    1                     </parameter>
+          <parameter name="mass"                >    1837.36221934            </parameter>
+       </group>
+       <attrib name="position" datatype="posArray" condition="0">
+                0.00000000        0.00000000        0.00000000
+                3.55000000        3.55000000        3.55000000
+       </attrib>
+       <attrib name="ionid" datatype="stringArray">
+         Li H
+       </attrib>
+    </particleset>
+    <wavefunction name="psi0" target="e">
+     <sposet_collection type="bspline" href="LiH-x.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="-1" meshfactor="1.0" source="i"  precision="double" twist="0.5  0  0">
+       <sposet type="bspline" name="spo_ud" size="2" spindataset="0"/>
+     </sposet_collection> 
+     <determinantset>
+       <slaterdeterminant>
+         <determinant sposet="spo_ud"/>
+         <determinant sposet="spo_ud"/>
+       </slaterdeterminant>
+     </determinantset>
+   </wavefunction>
+  </qmcsystem>
+
+  <hamiltonian name="h0" type="generic" target="e">
+    <pairpot type="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml">
+      <pseudo elementType="Li" href="Li.xml"/>
+      <pseudo elementType="H" href="H.xml"/>
+    </pairpot>
+    <constant name="IonIon" type="coulomb" source="i" target="i"/>
+    <pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
+    <estimator type="flux" name="Flux"/>
+  </hamiltonian>
+
+  <qmc method="vmc" move="pbyp" gpu="yes">
+    <estimator name="LocalEnergy" hdf5="no"/>
+    <parameter name="total_walkers">    16 </parameter>
+    <parameter name="substeps">  5 </parameter>
+    <parameter name="warmupSteps">  400 </parameter>
+    <parameter name="steps">  100 </parameter>
+    <parameter name="blocks">  1000 </parameter>
+    <parameter name="timestep">  1.0 </parameter>
+    <parameter name="usedrift">   yes </parameter>
+  </qmc>
+
+</simulation>