Merge pull request #5461 from ye-luo/adjust-input-parsing

ye-luo · web-flow · commit 6908fdddab2b · 2025-04-24T21:12:16.000-05:00
Adjust parsing legacy input when sposets are implicitly inside determiants
diff --git a/src/QMCWaveFunctions/Fermion/SlaterDetBuilder.cpp b/src/QMCWaveFunctions/Fermion/SlaterDetBuilder.cpp
@@ -24,6 +24,7 @@
 #include "Utilities/ProgressReportEngine.h"
 #include "OhmmsData/AttributeSet.h"
 #include "PlatformSelector.hpp"
+#include <Message/UniformCommunicateError.h>
 
 #include "QMCWaveFunctions/Fermion/SlaterDet.h"
 #include "QMCWaveFunctions/Fermion/MultiSlaterDetTableMethod.h"
@@ -62,8 +63,7 @@ std::unique_ptr<WaveFunctionComponent> SlaterDetBuilder::buildComponent(xmlNodeP
 {
   ReportEngine PRE(ClassName, "put(xmlNodePtr)");
   ///save the current node
-  xmlNodePtr curRoot = cur;
-  bool multiDet      = false;
+  bool multiDet = false;
   std::string msd_algorithm;
 
   std::unique_ptr<WaveFunctionComponent> built_singledet_or_multidets;
@@ -75,23 +75,20 @@ std::unique_ptr<WaveFunctionComponent> SlaterDetBuilder::buildComponent(xmlNodeP
     app_warning() << "!!!!!!! Deprecated input style: creating SPO set inside determinantset. Support for this usage "
                      "will soon be removed. SPO sets should be built outside using sposet_collection."
                   << std::endl;
-    legacy_input_sposet_builder = sposet_builder_factory_.createSPOSetBuilder(curRoot);
+    legacy_input_sposet_builder = sposet_builder_factory_.createSPOSetBuilder(cur);
   }
 
-  //check the basis set and backflow transformation
+  //check the basisset and backflow transformation
   std::unique_ptr<BackflowTransformation> BFTrans;
-  cur = curRoot->children;
-  while (cur != NULL) //check the basis set
-  {
-    std::string cname(getNodeName(cur));
+  processChildren(cur, [&](const std::string& cname, const xmlNodePtr element) {
     if (cname == sposet_tag)
     {
       app_warning() << "!!!!!!! Deprecated input style: creating SPO set inside determinantset. Support for this usage "
                        "will soon be removed. SPO sets should be built outside using sposet_collection."
                     << std::endl;
       app_log() << "Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).\n";
       assert(legacy_input_sposet_builder);
-      sposet_builder_factory_.addSPOSet(legacy_input_sposet_builder->createSPOSet(cur));
+      sposet_builder_factory_.addSPOSet(legacy_input_sposet_builder->createSPOSet(element));
     }
     else if (cname == backflow_tag)
     {
@@ -104,15 +101,40 @@ std::unique_ptr<WaveFunctionComponent> SlaterDetBuilder::buildComponent(xmlNodeP
                                   "Please collect all transformations into a single block.");
 
       BackflowBuilder bfbuilder(targetPtcl, ptclPool);
-      BFTrans = bfbuilder.buildBackflowTransformation(cur);
+      BFTrans = bfbuilder.buildBackflowTransformation(element);
     }
-    cur = cur->next;
-  }
+  });
 
-  cur = curRoot->children;
-  while (cur != NULL)
+  if (sposet_builder_factory_.empty())
   {
-    std::string cname(getNodeName(cur));
+    processChildren(cur, [&](const std::string& cname, const xmlNodePtr element) {
+      if (cname == sd_tag)
+      {
+        // look for sposet inside slaterdeterminant and nested determinant tag
+        processChildren(element, [&](const std::string& cname, const xmlNodePtr element) {
+          if (cname == det_tag)
+          {
+            app_warning() << "!!!!!!! Deprecated input style: creating SPO set inside slaterdeterminant and nested "
+                             "determinant tags. Support for this usage "
+                             "will soon be removed. SPO sets should be built outside using sposet_collection."
+                          << std::endl;
+            auto sposet_name = getXMLAttributeValue(element, "sposet");
+            if (sposet_name.empty())
+              sposet_name = getXMLAttributeValue(element, "id");
+            if (sposet_name.empty())
+              sposet_name = "0";
+
+            app_log() << "      Create a new SPOSet " << sposet_name << std::endl;
+            assert(legacy_input_sposet_builder);
+            auto sposet = legacy_input_sposet_builder->createSPOSet(element);
+            sposet_builder_factory_.addSPOSet(std::move(sposet));
+          }
+        });
+      }
+    });
+  }
+
+  processChildren(cur, [&](const std::string& cname, const xmlNodePtr element) {
     if (cname == sd_tag)
     {
       app_summary() << std::endl;
@@ -124,23 +146,20 @@ std::unique_ptr<WaveFunctionComponent> SlaterDetBuilder::buildComponent(xmlNodeP
 
       std::vector<std::unique_ptr<DiracDeterminantBase>> dirac_dets;
       size_t spin_group = 0;
-      xmlNodePtr tcur   = cur->children;
-      while (tcur != NULL)
-      {
-        std::string tname(getNodeName(tcur));
-        if (tname == det_tag || tname == rn_tag)
+      processChildren(element, [&](const std::string& cname, const xmlNodePtr element) {
+        if (cname == det_tag || cname == rn_tag)
         {
           if (spin_group >= targetPtcl.groups())
           {
             std::ostringstream err_msg;
             err_msg << "Need only " << targetPtcl.groups() << " determinant input elements. Found more." << std::endl;
             throw std::runtime_error(err_msg.str());
           }
-          dirac_dets.push_back(putDeterminant(tcur, spin_group, legacy_input_sposet_builder, BFTrans));
+          dirac_dets.push_back(putDeterminant(element, spin_group, BFTrans));
           spin_group++;
         }
-        tcur = tcur->next;
-      }
+      });
+
       if (spin_group < targetPtcl.groups())
       {
         std::ostringstream err_msg;
@@ -186,7 +205,7 @@ std::unique_ptr<WaveFunctionComponent> SlaterDetBuilder::buildComponent(xmlNodeP
       }
       spoAttrib.add(fastAlg, "Fast", {"", "yes", "no"}, TagStatus::DELETED);
       spoAttrib.add(msd_algorithm, "algorithm", {"precomputed_table_method", "table_method"});
-      spoAttrib.put(cur);
+      spoAttrib.put(element);
 
       //new format
       std::vector<std::unique_ptr<SPOSet>> spo_clones;
@@ -213,7 +232,7 @@ std::unique_ptr<WaveFunctionComponent> SlaterDetBuilder::buildComponent(xmlNodeP
       else
         app_summary() << "    Using the table method without precomputing. Slower." << std::endl;
 
-      auto msd_fast = createMSDFast(cur, targetPtcl, std::move(spo_clones), targetPtcl.isSpinor(),
+      auto msd_fast = createMSDFast(element, targetPtcl, std::move(spo_clones), targetPtcl.isSpinor(),
                                     msd_algorithm == "precomputed_table_method");
 
       // The primary purpose of this function is to create all the optimizable orbital rotation parameters.
@@ -222,8 +241,7 @@ std::unique_ptr<WaveFunctionComponent> SlaterDetBuilder::buildComponent(xmlNodeP
       msd_fast->buildOptVariables();
       built_singledet_or_multidets = std::move(msd_fast);
     }
-    cur = cur->next;
-  }
+  });
 
   if (built_singledet_or_multidets)
     return built_singledet_or_multidets;
@@ -248,7 +266,6 @@ magnetic system
 std::unique_ptr<DiracDeterminantBase> SlaterDetBuilder::putDeterminant(
     xmlNodePtr cur,
     int spin_group,
-    const std::unique_ptr<SPOSetBuilder>& legacy_input_sposet_builder,
     const std::unique_ptr<BackflowTransformation>& BFTrans)
 {
   ReportEngine PRE(ClassName, "putDeterminant(xmlNodePtr,int)");
@@ -331,16 +348,13 @@ std::unique_ptr<DiracDeterminantBase> SlaterDetBuilder::putDeterminant(
 
   const SPOSet* psi = sposet_builder_factory_.getSPOSet(sposet_name);
   //check if the named sposet exists
-  if (psi == 0)
+  if (psi == nullptr)
   {
-    app_warning() << "!!!!!!! Deprecated input style: creating SPO set inside determinantset. Support for this usage "
-                     "will soon be removed. SPO sets should be built outside using sposet_collection."
-                  << std::endl;
-    app_log() << "      Create a new SPO set " << sposet_name << std::endl;
-    assert(legacy_input_sposet_builder);
-    auto sposet = legacy_input_sposet_builder->createSPOSet(cur);
-    psi         = sposet.get();
-    sposet_builder_factory_.addSPOSet(std::move(sposet));
+    std::ostringstream err_msg;
+    err_msg << "A sposet named \"" << sposet_name
+            << "\" cannot be found for constructing a Slater determinant! Please check the xml input file!"
+            << std::endl;
+    throw UniformCommunicateError(err_msg.str());
   }
 
   std::unique_ptr<SPOSet> psi_clone(psi->makeClone());
diff --git a/src/QMCWaveFunctions/Fermion/SlaterDetBuilder.h b/src/QMCWaveFunctions/Fermion/SlaterDetBuilder.h
@@ -70,13 +70,11 @@ class SlaterDetBuilder : public WaveFunctionComponentBuilder
   /** process a determinant element
    * @param cur xml node
    * @param spin_group the spin group of the created determinant
-   * @return legacy_input_sposet_builder an sposet builder to handle legacy input
    * @return BFTrans backflow transformations
    */
   std::unique_ptr<DiracDeterminantBase> putDeterminant(
       xmlNodePtr cur,
       int spin_group,
-      const std::unique_ptr<SPOSetBuilder>& legacy_input_sposet_builder,
       const std::unique_ptr<BackflowTransformation>& BFTrans);
 
   std::unique_ptr<MultiSlaterDetTableMethod> createMSDFast(xmlNodePtr cur,
diff --git a/src/QMCWaveFunctions/tests/test_spo_collection_input_LCAO_xml.cpp b/src/QMCWaveFunctions/tests/test_spo_collection_input_LCAO_xml.cpp
@@ -230,13 +230,13 @@ TEST_CASE("SPO input spline from xml He_sto3g", "[wavefunction]")
         </atomicBasisSet>
       </basisset>
       <slaterdeterminant>
-        <determinant name="spo" size="1">
+        <determinant id="spo" size="1">
           <occupation mode="ground"/>
           <coefficient size="1" id="updetC">
             1.00000000000000e+00
           </coefficient>
         </determinant>
-        <determinant name="spo-down" size="1">
+        <determinant id="downdet" size="1">
           <occupation mode="ground"/>
           <coefficient size="1" id="downdetC">
             1.00000000000000e+00
diff --git a/src/QMCWaveFunctions/tests/test_spo_collection_input_spline.cpp b/src/QMCWaveFunctions/tests/test_spo_collection_input_spline.cpp
@@ -147,7 +147,7 @@ TEST_CASE("SPO input spline from HDF diamond_2x1x1", "[wavefunction]")
   const char* spo_xml_string3 = R"(<wavefunction name="psi0" target="elec">
 <determinantset type="einspline" href="diamondC_2x1x1.pwscf.h5" tilematrix="2 0 0 0 1 0 0 0 1" twistnum="0" source="ion" meshfactor="1.0" precision="float">
   <slaterdeterminant>
-    <determinant name="spo" size="4" spindataset="0"/>
+    <determinant id="spo" size="4" spindataset="0"/>
   </slaterdeterminant>
 </determinantset>
 </wavefunction>
