Merge pull request QMCPACK#4730 from Hyeondeok-Shin/deterministic_test

Update sposet input style for testset.
amandadumi · Sep 15, 2023 · e284ec8 · e284ec8
2 parents f55c881 + 963c648
commit e284ec8
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Showing 272 changed files with 2,104 additions and 2,198 deletions.
diff --git a/tests/estimator/acforce/vmc.fast.in.xml b/tests/estimator/acforce/vmc.fast.in.xml
@@ -51,7 +51,7 @@
     </group> 
   </particleset>
   <wavefunction name="psi0" target="e">
-    <determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
+    <sposet_collection type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
       <basisset name="LCAOBSet">
         <atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="C" normalized="no">
           <grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
@@ -496,9 +496,11 @@
   1.25722600000000e+00  0.00000000000000e+00  0.00000000000000e+00  0.00000000000000e+00
 </coefficient>
       </sposet>
+    </sposet_collection>
+    <determinantset>
       <slaterdeterminant>
-        <determinant id="det_up" sposet="spo-up" size="5"/>
-        <determinant id="det_down" sposet="spo-dn" size="4"/>
+        <determinant sposet="spo-up"/>
+        <determinant sposet="spo-dn"/>
       </slaterdeterminant>
     </determinantset>
    <jastrow name="J2" type="Two-Body" function="Bspline" print="yes" gpu="no">

diff --git a/tests/estimator/acforce/vmc.legacy.in.xml b/tests/estimator/acforce/vmc.legacy.in.xml
@@ -51,7 +51,7 @@
     </group> 
   </particleset>
   <wavefunction name="psi0" target="e">
-    <determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
+    <sposet_collection type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
       <basisset name="LCAOBSet">
         <atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="C" normalized="no">
           <grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
@@ -496,9 +496,11 @@
   1.25722600000000e+00  0.00000000000000e+00  0.00000000000000e+00  0.00000000000000e+00
 </coefficient>
       </sposet>
+    </sposet_collection>
+    <determinantset>
       <slaterdeterminant>
-        <determinant id="det_up" sposet="spo-up" size="5"/>
-        <determinant id="det_down" sposet="spo-dn" size="4"/>
+        <determinant sposet="spo-up"/>
+	<determinant sposet="spo-dn"/>
       </slaterdeterminant>
     </determinantset>
    <jastrow name="J2" type="Two-Body" function="Bspline" print="yes" gpu="no">

diff --git a/tests/estimator/latdev/vmc.xml b/tests/estimator/latdev/vmc.xml
@@ -45,14 +45,13 @@
          </group>
       </particleset>
       <wavefunction name="psi0" target="e">
-        <determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
-            <slaterdeterminant>
-               <determinant id="updet" size="1">
-                  <occupation mode="ground" spindataset="0"/>
-               </determinant>
-               <determinant id="downdet" size="1">
-                  <occupation mode="ground" spindataset="0"/>
-               </determinant>
+	<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="float">
+	    <sposet type="bspline" name="spo_ud" size="1" 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">

diff --git a/tests/estimator/skinetic/vmc.xml b/tests/estimator/skinetic/vmc.xml
@@ -38,14 +38,13 @@
          </group>
       </particleset>
       <wavefunction name="psi0" target="e">
-         <determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
-            <slaterdeterminant>
-               <determinant id="updet" size="1">
-                  <occupation mode="ground" spindataset="0"/>
-               </determinant>
-               <determinant id="downdet" size="1">
-                  <occupation mode="ground" spindataset="0"/>
-               </determinant>
+         <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="float">
+           <sposet type="bspline" name="spo_ud" size="1" 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">

diff --git a/tests/estimator/sofk/allp_dat-h5.xml b/tests/estimator/sofk/allp_dat-h5.xml
@@ -38,15 +38,14 @@
          </group>
       </particleset>
       <wavefunction name="psi0" target="e">
-         <determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
-            <slaterdeterminant>
-               <determinant id="updet" size="1">
-                  <occupation mode="ground" spindataset="0"/>
-               </determinant>
-               <determinant id="downdet" size="1">
-                  <occupation mode="ground" spindataset="0"/>
-               </determinant>
-            </slaterdeterminant>
+         <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="float">
+            <sposet type="bspline" name="spo_ud" size="1" 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="H" size="8" cusp="1.0">

diff --git a/tests/estimator/sofk/pbyp_dat-h5.xml b/tests/estimator/sofk/pbyp_dat-h5.xml
@@ -38,16 +38,15 @@
          </group>
       </particleset>
       <wavefunction name="psi0" target="e">
-         <determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
+         <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="float">
+            <sposet type="bspline" name="spo_ud" size="1" spindataset="0"/>
+         </sposet_collection>
+         <determinantset>
             <slaterdeterminant>
-               <determinant id="updet" size="1">
-                  <occupation mode="ground" spindataset="0"/>
-               </determinant>
-               <determinant id="downdet" size="1">
-                  <occupation mode="ground" spindataset="0"/>
-               </determinant>
+               <determinant sposet="spo_ud"/>
+               <determinant sposet="spo_ud"/>
             </slaterdeterminant>
-         </determinantset>
+         </determinantset>     
          <jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
             <correlation elementType="H" size="8" cusp="1.0">
                <coefficients id="eH" type="Array">                  

diff --git a/tests/heg/heg2d_4/deriv.xml b/tests/heg/heg2d_4/deriv.xml
@@ -35,9 +35,9 @@
       </group>
     </particleset>
     <wavefunction name="psi0" target="e">
-      <sposet_builder type="free">
+      <sposet_collection type="free">
         <sposet name="spo-ud" twist="0 0 0" size="5"/>
-      </sposet_builder>
+      </sposet_collection>
       <determinantset>
         <slaterdeterminant>
           <determinant id="detu" sposet="spo-ud"/>

diff --git a/tests/heg/heg2d_4/grad_lap.xml b/tests/heg/heg2d_4/grad_lap.xml
@@ -35,9 +35,9 @@
       </group>
     </particleset>
     <wavefunction name="psi0" target="e">
-      <sposet_builder type="free">
+      <sposet_collection type="free">
         <sposet name="spo-ud" size="5" twist="0 0 0"/>
-      </sposet_builder>
+      </sposet_collection>
       <determinantset>
         <slaterdeterminant>
           <determinant id="detu" sposet="spo-ud"/>

diff --git a/tests/heg/heg_14_gamma/batch/deter-heg-SJ-batch.xml b/tests/heg/heg_14_gamma/batch/deter-heg-SJ-batch.xml
@@ -24,9 +24,9 @@
          </group>
       </particleset>
       <wavefunction name="psi0" target="e">
-         <sposet_builder type="heg">
+         <sposet_collection type="heg">
             <sposet type="heg" name="spo_ud" size="7"/>
-         </sposet_builder>
+         </sposet_collection>
          <determinantset>
             <slaterdeterminant>
                <determinant id="updet" group="u" sposet="spo_ud" size="7"/>

diff --git a/tests/heg/heg_14_gamma/batch/deter-heg-SJB-batch.xml b/tests/heg/heg_14_gamma/batch/deter-heg-SJB-batch.xml
@@ -24,9 +24,9 @@
          </group>
       </particleset>
       <wavefunction name="psi0" target="e">
-         <sposet_builder type="heg">
+         <sposet_collection type="heg">
             <sposet type="heg" name="spo_ud" size="7"/>
-         </sposet_builder>
+         </sposet_collection>
          <determinantset>
             <slaterdeterminant>
                <determinant id="updet" group="u" sposet="spo_ud" size="7"/>

diff --git a/tests/heg/heg_14_gamma/batch/short-heg-SJ-batch.xml b/tests/heg/heg_14_gamma/batch/short-heg-SJ-batch.xml
@@ -23,9 +23,9 @@
          </group>
       </particleset>
       <wavefunction name="psi0" target="e">
-         <sposet_builder type="heg">
+         <sposet_collection type="heg">
             <sposet type="heg" name="spo_ud" size="7"/>
-         </sposet_builder>
+         </sposet_collection>
          <determinantset>
             <slaterdeterminant>
                <determinant id="updet" group="u" sposet="spo_ud" size="7"/>

diff --git a/tests/heg/heg_14_gamma/det_heg-short-SJB_opt.xml b/tests/heg/heg_14_gamma/det_heg-short-SJB_opt.xml
@@ -9,9 +9,9 @@ Sample qmc run for Slater-Jastrow-Backflow HEG.
 <include href="heg.ptcl.xml"/>
 <qmcsystem>
   <wavefunction name="psi0" target="e">
-    <sposet_builder type="free">
+    <sposet_collection type="free">
       <sposet name="spo-ud" size="7"/>
-    </sposet_builder>
+    </sposet_collection>
 <determinantset>
     <slaterdeterminant>
       <determinant id="updet" sposet="spo-ud"/>

diff --git a/tests/heg/heg_14_gamma/heg-long-SJ-new.xml b/tests/heg/heg_14_gamma/heg-long-SJ-new.xml
@@ -23,9 +23,9 @@
          </group>
       </particleset>
       <wavefunction name="psi0" target="e">
-         <sposet_builder type="heg">
+         <sposet_collection type="heg">
             <sposet type="heg" name="spo_ud" size="7"/>
-         </sposet_builder>
+         </sposet_collection>
          <determinantset>
             <slaterdeterminant>
                <determinant id="updet" group="u" sposet="spo_ud" size="7"/>

diff --git a/tests/heg/heg_14_gamma/heg-short-SJ-new.xml b/tests/heg/heg_14_gamma/heg-short-SJ-new.xml
@@ -23,9 +23,9 @@
          </group>
       </particleset>
       <wavefunction name="psi0" target="e">
-         <sposet_builder type="heg">
+         <sposet_collection type="heg">
             <sposet type="heg" name="spo_ud" size="7"/>
-         </sposet_builder>
+         </sposet_collection>
          <determinantset>
             <slaterdeterminant>
                <determinant id="updet" group="u" sposet="spo_ud" size="7"/>

diff --git a/tests/heg/heg_14_gamma/heg.ni.wfs.xml b/tests/heg/heg_14_gamma/heg.ni.wfs.xml
@@ -1,9 +1,9 @@
 <?xml version="1.0"?>
 <qmcsystem>
 <wavefunction name="psi0" target="e">
-  <sposet_builder type="free">
+  <sposet_collection type="free">
     <sposet name="spo-ud" size="7"/>
-  </sposet_builder>
+  </sposet_collection>
   <determinantset>
   <slaterdeterminant>
     <determinant id="updet" sposet="spo-ud"/>

diff --git a/tests/heg/heg_14_gamma/heg.sj.wfs.xml b/tests/heg/heg_14_gamma/heg.sj.wfs.xml
@@ -1,9 +1,9 @@
 <?xml version="1.0"?>
 <qmcsystem>
   <wavefunction name="psi0" target="e">
-    <sposet_builder type="free">
+    <sposet_collection type="free">
       <sposet name="spo-ud" size="7"/>
-    </sposet_builder>
+    </sposet_collection>
     <determinantset>
     <slaterdeterminant>
       <determinant id="updet" sposet="spo-ud"/>

diff --git a/tests/heg/heg_14_gamma/heg.sjb.wfs.xml b/tests/heg/heg_14_gamma/heg.sjb.wfs.xml
@@ -1,9 +1,9 @@
 <?xml version="1.0"?>
 <qmcsystem>
   <wavefunction name="psi0" target="e">
-    <sposet_builder type="free">
+    <sposet_collection type="free">
       <sposet name="spo-ud" size="7"/>
-    </sposet_builder>
+    </sposet_collection>
 <determinantset>
     <slaterdeterminant>
       <determinant id="updet" sposet="spo-ud"/>

diff --git a/tests/heg/heg_54_J2rpa/det_heg.rpa.rs5.xml b/tests/heg/heg_54_J2rpa/det_heg.rpa.rs5.xml
@@ -23,9 +23,9 @@ xsi:noNamespaceSchemaLocation="http://www.mcc.uiuc.edu/qmc/schema/molecu.xsd">
       </group>
     </particleset>
     <wavefunction name="psi0" target="e">
-      <sposet_builder type="free">
+      <sposet_collection type="free">
         <sposet name="spo-ud" size="27" twist="0.22 0.23 0.24"/>
-      </sposet_builder>
+      </sposet_collection>
       <determinantset>
       <slaterdeterminant>
         <determinant id="updet" sposet="spo-ud"/>

diff --git a/tests/heg/heg_54_J2rpa/heg.rpa.rs5.xml b/tests/heg/heg_54_J2rpa/heg.rpa.rs5.xml
@@ -23,9 +23,9 @@ xsi:noNamespaceSchemaLocation="http://www.mcc.uiuc.edu/qmc/schema/molecu.xsd">
       </group>
     </particleset>
     <wavefunction name="psi0" target="e">
-      <sposet_builder type="free">
+      <sposet_collection type="free">
         <sposet name="spo-ud" size="27"/>
-      </sposet_builder>
+      </sposet_collection>
 
       <determinantset>
       <slaterdeterminant>

diff --git a/tests/io/restart/qmc_short.in.xml b/tests/io/restart/qmc_short.in.xml
@@ -39,14 +39,13 @@
          </group>
       </particleset>
       <wavefunction name="psi0" target="e">
-         <determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
-            <slaterdeterminant>
-               <determinant id="updet" size="4">
-                  <occupation mode="ground" spindataset="0"/>
-               </determinant>
-               <determinant id="downdet" size="4">
-                  <occupation mode="ground" spindataset="0"/>
-               </determinant>
+         <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="float">
+            <sposet type="bspline" name="spo_ud" size="4" spindataset="0"/>
+         </sposet_collection>
+         <determinantset>
+	    <slaterdeterminant>
+	       <determinant id="updet" group="u" sposet="spo_ud" size="4"/>
+	       <determinant id="downdet" group="d" sposet="spo_ud" size="4"/>
             </slaterdeterminant>
          </determinantset>
          <jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">

diff --git a/tests/io/restart/qmc_short.restart.xml b/tests/io/restart/qmc_short.restart.xml
@@ -39,16 +39,15 @@
          </group>
       </particleset>
       <wavefunction name="psi0" target="e">
-         <determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
+         <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="float">
+            <sposet type="bspline" name="spo_ud" size="4" spindataset="0"/>
+         </sposet_collection>
+         <determinantset>
             <slaterdeterminant>
-               <determinant id="updet" size="4">
-                  <occupation mode="ground" spindataset="0"/>
-               </determinant>
-               <determinant id="downdet" size="4">
-                  <occupation mode="ground" spindataset="0"/>
-               </determinant>
+               <determinant id="updet" group="u" sposet="spo_ud" size="4"/>
+               <determinant id="downdet" group="d" sposet="spo_ud" size="4"/>
             </slaterdeterminant>
-         </determinantset>
+         </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">                  

diff --git a/tests/io/restart_batch/qmc_short_batch.in.xml b/tests/io/restart_batch/qmc_short_batch.in.xml
@@ -39,14 +39,13 @@
          </group>
       </particleset>
       <wavefunction name="psi0" target="e">
-         <determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
+         <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="float">
+            <sposet type="bspline" name="spo_ud" size="4" spindataset="0"/>
+         </sposet_collection>
+         <determinantset>
             <slaterdeterminant>
-               <determinant id="updet" size="4">
-                  <occupation mode="ground" spindataset="0"/>
-               </determinant>
-               <determinant id="downdet" size="4">
-                  <occupation mode="ground" spindataset="0"/>
-               </determinant>
+               <determinant id="updet" group="u" sposet="spo_ud" size="4"/>
+               <determinant id="downdet" group="d" sposet="spo_ud" size="4"/>
             </slaterdeterminant>
          </determinantset>
          <jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">

diff --git a/tests/io/restart_batch/qmc_short_batch.restart.xml b/tests/io/restart_batch/qmc_short_batch.restart.xml
@@ -39,16 +39,15 @@
          </group>
       </particleset>
       <wavefunction name="psi0" target="e">
-         <determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
+         <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="float">
+            <sposet type="bspline" name="spo_ud" size="4" spindataset="0"/>
+         </sposet_collection>
+         <determinantset>
             <slaterdeterminant>
-               <determinant id="updet" size="4">
-                  <occupation mode="ground" spindataset="0"/>
-               </determinant>
-               <determinant id="downdet" size="4">
-                  <occupation mode="ground" spindataset="0"/>
-               </determinant>
+               <determinant id="updet" group="u" sposet="spo_ud" size="4"/>
+               <determinant id="downdet" group="d" sposet="spo_ud" size="4"/>
             </slaterdeterminant>
-         </determinantset>
+         </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">