address @ye-luo's review

QMCPACK · Jul 5, 2023 · 4bc87b1 · 4bc87b1
1 parent 8f0bff3
commit 4bc87b1
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Showing 13 changed files with 7 additions and 40 deletions.
diff --git a/src/QMCApp/QMCMain.cpp b/src/QMCApp/QMCMain.cpp
@@ -446,18 +446,9 @@ bool QMCMain::validateXML()
     }
     else if (cname == "hamiltonian")
     {
-      bool batched;
-      // since driver version is an enum this bool should be set explicitly for each version.
-      switch (my_project_.getDriverVersion())
-      {
-      case ProjectData::DriverVersion::LEGACY:
-        batched = false;
-        break;
-      case ProjectData::DriverVersion::BATCH:
-        batched = true;
-        break;
-      }
-      ham_pool_->put(cur, batched);
+      // second param enables batched input error checking in HamiltonianFactory
+      ham_pool_->put(cur, my_project_.getDriverVersion() == ProjectData::DriverVersion::BATCH);
+batched);
     }
     else if (cname == "include")
     {
@@ -557,20 +548,7 @@ bool QMCMain::processPWH(xmlNodePtr cur)
     else if (cname == "hamiltonian")
     {
       inputnode = true;
-      // Satisfy GCC11's inability to analyze the following switch statement and stop its erroneous
-      // -Werror=maybe-uninitialized
-      bool batched{false};
-      // since driver version is an enum this bool should be set explicitly for each version.
-      switch (my_project_.getDriverVersion())
-      {
-      case ProjectData::DriverVersion::LEGACY:
-        batched = false;
-        break;
-      case ProjectData::DriverVersion::BATCH:
-        batched = true;
-        break;
-      }
-      ham_pool_->put(cur, batched);
+      ham_pool_->put(cur, my_project_.getDriverVersion() == ProjectData::DriverVersion::BATCH);
     }
     else if (cname == "estimators")
     {

diff --git a/src/QMCHamiltonians/tests/MinimalHamiltonianPool.h b/src/QMCHamiltonians/tests/MinimalHamiltonianPool.h
@@ -2,7 +2,7 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2019 QMCPACK developers.
+// Copyright (c) 2023 QMCPACK developers.
 //
 // File developed by: Peter Doak, [email protected], Oak Ridge National Laboratory
 //
@@ -45,7 +45,7 @@ class MinimalHamiltonianPool
     doc.parseFromString(hamiltonian_xml);
 
     xmlNodePtr root = doc.getRoot();
-    hpool.put(root,true);
+    hpool.put(root, true);
 
     return hpool;
   }
@@ -59,7 +59,7 @@ class MinimalHamiltonianPool
     doc.parseFromString(hamiltonian_eeei_xml);
 
     xmlNodePtr root = doc.getRoot();
-    hpool.put(root,true);
+    hpool.put(root, true);
 
     return hpool;
   }

diff --git a/tests/io/restart_dmc/det_qmc_vmcbatch_dmcbatch_tm.in.xml b/tests/io/restart_dmc/det_qmc_vmcbatch_dmcbatch_tm.in.xml
@@ -80,7 +80,6 @@
             <pseudo elementType="C" href="C.BFD.xml"/>
          </pairpot>
          <pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
-         <!-- <flux name="Flux"/> -->
       </hamiltonian>
    </qmcsystem>
 

diff --git a/tests/io/restart_dmc/det_qmc_vmcbatch_dmcbatch_tm.restart.xml b/tests/io/restart_dmc/det_qmc_vmcbatch_dmcbatch_tm.restart.xml
@@ -80,7 +80,6 @@
             <pseudo elementType="C" href="C.BFD.xml"/>
          </pairpot>
          <pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
-         <!-- <flux name="Flux"/> -->
       </hamiltonian>
    </qmcsystem>
 

diff --git a/tests/io/restart_dmc_disable_branching/det_qmc_vmcbatch_dmcbatch_tm.in.xml b/tests/io/restart_dmc_disable_branching/det_qmc_vmcbatch_dmcbatch_tm.in.xml
@@ -80,7 +80,6 @@
             <pseudo elementType="C" href="C.BFD.xml"/>
          </pairpot>
          <pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
-         <!-- <flux name="Flux"/> -->
       </hamiltonian>
    </qmcsystem>
 

diff --git a/tests/io/restart_dmc_disable_branching/det_qmc_vmcbatch_dmcbatch_tm.restart.xml b/tests/io/restart_dmc_disable_branching/det_qmc_vmcbatch_dmcbatch_tm.restart.xml
@@ -80,7 +80,6 @@
             <pseudo elementType="C" href="C.BFD.xml"/>
          </pairpot>
          <pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
-         <!-- <flux name="Flux"/> -->
       </hamiltonian>
    </qmcsystem>
 

diff --git a/tests/solids/diamondC_1x1x1_pp/det_qmc_vmcbatch_dmcbatch_tm.in.xml b/tests/solids/diamondC_1x1x1_pp/det_qmc_vmcbatch_dmcbatch_tm.in.xml
@@ -80,7 +80,6 @@
             <pseudo elementType="C" href="C.BFD.xml"/>
          </pairpot>
          <pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
-         <!-- <flux name="Flux"/> -->
       </hamiltonian>
    </qmcsystem>
 

diff --git a/tests/solids/diamondC_2x1x1_pp/det_qmc_short_vmcbatch_dmcbatch_excited.in.xml b/tests/solids/diamondC_2x1x1_pp/det_qmc_short_vmcbatch_dmcbatch_excited.in.xml
@@ -83,7 +83,6 @@
          <pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
             <pseudo elementType="C" href="C.BFD.xml"/>
          </pairpot>
-         <!-- <flux name="Flux"/> -->
       </hamiltonian>
    </qmcsystem>
 

diff --git a/tests/solids/diamondC_2x1x1_pp/det_qmc_vmc_dmc_pw.in.xml b/tests/solids/diamondC_2x1x1_pp/det_qmc_vmc_dmc_pw.in.xml
@@ -80,7 +80,6 @@
          <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>
 

diff --git a/tests/solids/diamondC_2x1x1_pp/qmc_short_sdbatch_vmcbatch_dmcbatch.in.xml b/tests/solids/diamondC_2x1x1_pp/qmc_short_sdbatch_vmcbatch_dmcbatch.in.xml
@@ -80,7 +80,6 @@
          <pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
             <pseudo elementType="C" href="C.BFD.xml"/>
          </pairpot>
-         <!-- <flux name="Flux"/> -->
       </hamiltonian>
    </qmcsystem>
 

diff --git a/tests/solids/diamondC_2x1x1_pp/qmc_short_vmc_dmc_excited.in.xml b/tests/solids/diamondC_2x1x1_pp/qmc_short_vmc_dmc_excited.in.xml
@@ -81,7 +81,6 @@
          <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>
 

diff --git a/tests/solids/diamondC_2x1x1_pp/qmc_short_vmcbatch_dmcbatch.in.xml b/tests/solids/diamondC_2x1x1_pp/qmc_short_vmcbatch_dmcbatch.in.xml
@@ -80,7 +80,6 @@
          <pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
             <pseudo elementType="C" href="C.BFD.xml"/>
          </pairpot>
-         <!-- <flux name="Flux"/> -->
       </hamiltonian>
    </qmcsystem>
 

diff --git a/tests/solids/diamondC_2x1x1_pp/qmc_short_vmcbatch_dmcbatch_4r.in.xml b/tests/solids/diamondC_2x1x1_pp/qmc_short_vmcbatch_dmcbatch_4r.in.xml
@@ -80,7 +80,6 @@
          <pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
             <pseudo elementType="C" href="C.BFD.xml"/>
          </pairpot>
-         <!-- <flux name="Flux"/> -->
       </hamiltonian>
    </qmcsystem>