Fix pw unit tests.

src/QMCWaveFunctions/PlaneWave/PWBasis.cpp

@@ -34,10 +34,8 @@ int PWBasis::readbasis(hdf_archive& h5basisgroup,
   h5basisgroup.read(gvecs, "/electrons/kpoint_0/gvectors");
   NumPlaneWaves = std::max(gvecs.size(), kplusgvecs_cart.size());
   if (NumPlaneWaves == 0)
-  {
-    app_error() << "  PWBasis::readbasis Basis is missing. Abort " << std::endl;
-    abort(); //FIX_ABORT
-  }
+    throw std::runtime_error("  PWBasis::readbasis Basis is missing.");
+
   if (kplusgvecs_cart.empty())
   {
     kplusgvecs_cart.resize(NumPlaneWaves);

src/QMCWaveFunctions/PlaneWave/PWOrbitalSetBuilder.cpp

@@ -34,13 +34,10 @@ PWOrbitalSetBuilder::PWOrbitalSetBuilder(const ParticleSet& p, Communicate* comm
   //check the current href
   bool success = getH5(cur, "href");
   //Move through the XML tree and read basis information
-  cur = cur->children;
-  while (cur != nullptr)
-  {
-    std::string cname((const char*)(cur->name));
+  processChildren(cur, [&](const std::string& cname, const xmlNodePtr element) {
     if (cname == "basisset")
     {
-      const std::string a(getXMLAttributeValue(cur, "ecut"));
+      const std::string a(getXMLAttributeValue(element, "ecut"));
       if (!a.empty())
         myParam->Ecut = std::stod(a);
     }
@@ -49,13 +46,14 @@ PWOrbitalSetBuilder::PWOrbitalSetBuilder(const ParticleSet& p, Communicate* comm
       //close
       if (success)
         hfile.close();
-      success = getH5(cur, "hdata");
+      success = getH5(element, "hdata");
     }
-    cur = cur->next;
-  }
+  });
 
+  if (!success)
+    throw std::runtime_error("h5 cannot be open for creating PW basis!");
   //create PW Basis
-  createPWBasis(cur);
+  createPWBasis();
 }
 
 PWOrbitalSetBuilder::~PWOrbitalSetBuilder() = default;
@@ -82,10 +80,10 @@ std::unique_ptr<SPOSet> PWOrbitalSetBuilder::createSPOSetFromXML(xmlNodePtr cur)
  *   -- maximum_ecut
  * - basis
  */
-bool PWOrbitalSetBuilder::createPWBasis(xmlNodePtr cur)
+bool PWOrbitalSetBuilder::createPWBasis()
 {
   //recycle int and double reader
-  int idata;
+  int idata = 0;
   //start of parameters
   hfile.read(idata, "electrons/number_of_kpoints");
   int nkpts = idata;
@@ -110,9 +108,8 @@ bool PWOrbitalSetBuilder::createPWBasis(xmlNodePtr cur)
   hfile.read(TwistAngle_DP, "/electrons/kpoint_0/reduced_k");
   TwistAngle = TwistAngle_DP;
   if (!myBasisSet)
-  {
     myBasisSet = std::make_unique<PWBasis>(TwistAngle);
-  }
+
   //Read the planewave basisset.
   //Note that the same data is opened here for each twist angle-avoids duplication in the
   //h5 file (which may become very large).

src/QMCWaveFunctions/PlaneWave/PWOrbitalSetBuilder.h

@@ -65,7 +65,7 @@ class PWOrbitalSetBuilder : public SPOSetBuilder
 
 private:
   bool getH5(xmlNodePtr cur, const char* aname);
-  bool createPWBasis(xmlNodePtr cur);
+  bool createPWBasis();
   std::unique_ptr<SPOSet> createPW(xmlNodePtr cur, const std::string& objname, int spinIndex);
 #if defined(QMC_COMPLEX)
   void transform2GridData(PWBasis::GIndex_t& nG, int spinIndex, PWOrbitalSet& pwFunc);

src/QMCWaveFunctions/tests/test_pw.cpp

@@ -16,9 +16,7 @@
 #include "OhmmsPETE/OhmmsMatrix.h"
 #include "Particle/ParticleSet.h"
 #include "Particle/ParticleSetPool.h"
-#include "QMCWaveFunctions/WaveFunctionComponent.h"
-#include "QMCWaveFunctions/PlaneWave/PWOrbitalBuilder.h"
-#include "QMCWaveFunctions/Fermion/SlaterDet.h"
+#include "PlaneWave/PWOrbitalSetBuilder.h"
 
 
 #include <stdio.h>
@@ -70,40 +68,27 @@ TEST_CASE("PlaneWave SPO from HDF for BCC H", "[wavefunction]")
   elec.update();
 
   //BCC H
-  const char* particles = R"(<tmp>
-<determinantset type="PW" href="bccH.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion">
-   <slaterdeterminant>
-     <determinant id="updet" size="1">
-      <occupation mode="ground" spindataset="0"/>
-     </determinant>
-     <determinant id="downdet" size="1">
-        <occupation mode="ground" spindataset="0"/>
-     </determinant>
-  </slaterdeterminant>
-</determinantset>
-</tmp>
+  const char* particles = R"(
+<sposet_collection type="PW" href="bccH.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion">
+  <sposet name="updet" size="1" spindataset="0">
+    <occupation mode="ground"/>
+  </sposet>
+</sposet_collection>
 )";
 
   Libxml2Document doc;
   bool okay = doc.parseFromString(particles);
   REQUIRE(okay);
 
   xmlNodePtr root = doc.getRoot();
-
   xmlNodePtr pw1 = xmlFirstElementChild(root);
 
 
-  PWOrbitalBuilder pw_builder(c, elec, ptcl.getPool());
-  auto orb      = pw_builder.buildComponent(pw1);
-  SlaterDet* sd = dynamic_cast<SlaterDet*>(orb.get());
-  REQUIRE(sd != nullptr);
-  REQUIRE(sd->Dets.size() == 2);
-  SPOSetPtr spo = sd->getPhi(0);
-  REQUIRE(spo != nullptr);
-  //SPOSet *spo = einSet.createSPOSetFromXML(ein1);
-  //REQUIRE(spo != nullptr);
+  PWOrbitalSetBuilder pw_builder(elec, c, root);
+  auto spo      = pw_builder.createSPOSet(pw1);
+  REQUIRE(spo);
 
-  int orbSize = spo->getOrbitalSetSize();
+  const int orbSize = spo->getOrbitalSetSize();
   elec.update();
   SPOSet::ValueVector orbs(orbSize);
   spo->evaluateValue(elec, 0, orbs);
@@ -189,40 +174,27 @@ TEST_CASE("PlaneWave SPO from HDF for LiH arb", "[wavefunction]")
   elec.update();
 
   //diamondC_1x1x1
-  const char* particles = R"(<tmp>
-<determinantset type="PW" href="LiH-arb.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion">
-   <slaterdeterminant>
-     <determinant id="updet" size="2">
-      <occupation mode="ground" spindataset="0"/>
-     </determinant>
-     <determinant id="downdet" size="2">
-        <occupation mode="ground" spindataset="0"/>
-     </determinant>
-  </slaterdeterminant>
-</determinantset>
-</tmp>
+  const char* particles = R"(
+<sposet_collection type="PW" href="LiH-arb.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion">
+  <sposet name="updet" size="2" spindataset="0">
+    <occupation mode="ground"/>
+  </sposet>
+</sposet_collection>
 )";
 
   Libxml2Document doc;
   bool okay = doc.parseFromString(particles);
   REQUIRE(okay);
 
   xmlNodePtr root = doc.getRoot();
-
   xmlNodePtr pw1 = xmlFirstElementChild(root);
 
 
-  PWOrbitalBuilder pw_builder(c, elec, ptcl.getPool());
-  auto orb      = pw_builder.buildComponent(pw1);
-  SlaterDet* sd = dynamic_cast<SlaterDet*>(orb.get());
-  REQUIRE(sd != nullptr);
-  REQUIRE(sd->Dets.size() == 2);
-  SPOSetPtr spo = sd->getPhi(0);
-  REQUIRE(spo != nullptr);
-  //SPOSet *spo = einSet.createSPOSetFromXML(ein1);
-  //REQUIRE(spo != nullptr);
+  PWOrbitalSetBuilder pw_builder(elec, c, root);
+  auto spo      = pw_builder.createSPOSet(pw1);
+  REQUIRE(spo);
 
-  int orbSize = spo->getOrbitalSetSize();
+  const int orbSize = spo->getOrbitalSetSize();
   elec.update();
   SPOSet::ValueVector orbs(orbSize);
   spo->evaluateValue(elec, 0, orbs);