Fix failing complex build

Signed-off-by: Steven Hahn <[email protected]>

src/QMCWaveFunctions/CMakeLists.txt

@@ -87,7 +87,7 @@ if(OHMMS_DIM MATCHES 3)
       LCAO/AOBasisBuilder.cpp
       LCAO/SoaLocalizedBasisSet.cpp)
   if(QMC_COMPLEX)
-    set(FERMION_SRCS ${FERMION_SRCS} LCAO/LCAOSpinorBuilder.cpp)
+    set(FERMION_SRCS ${FERMION_SRCS} LCAO/LCAOSpinorBuilder.cpp LCAO/LCAOSpinorBuilder.cpp)
   else(QMC_COMPLEX)
     #LCAO cusp correction is not ready for complex
     set(FERMION_SRCS ${FERMION_SRCS}

src/QMCWaveFunctions/LCAO/LCAOSpinorBuilderT.cpp

@@ -0,0 +1,207 @@
+//////////////////////////////////////////////////////////////////////////////////////
+// This file is distributed under the University of Illinois/NCSA Open Source License.
+// See LICENSE file in top directory for details.
+//
+// Copyright (c) 2020 QMCPACK developers.
+//
+// File developed by: Cody A. Melton, [email protected], Sandia National Laboratories
+//
+// File created by: Cody A. Melton, [email protected], Sandia National Laboratories
+//////////////////////////////////////////////////////////////////////////////////////
+
+#include "LCAOSpinorBuilder.h"
+#include "QMCWaveFunctions/SpinorSet.h"
+#include "OhmmsData/AttributeSet.h"
+#include "Utilities/ProgressReportEngine.h"
+#include "hdf/hdf_archive.h"
+#include "Message/CommOperators.h"
+
+namespace qmcplusplus
+{
+template<class T>
+LCAOSpinorBuilderT<T>::LCAOSpinorBuilderT(ParticleSet& els, ParticleSet& ions, Communicate* comm, xmlNodePtr cur)
+    : LCAOrbitalBuilder(els, ions, comm, cur)
+{
+  ClassName = "LCAOSpinorBuilder";
+
+  if (h5_path == "")
+    myComm->barrier_and_abort("LCAOSpinorBuilder only works with href");
+}
+
+template<class T>
+std::unique_ptr<SPOSetT<T>> LCAOSpinorBuilderT<T>::createSPOSetFromXML(xmlNodePtr cur)
+{
+  ReportEngine PRE(ClassName, "createSPO(xmlNodePtr)");
+  std::string spo_name(""), optimize("no");
+  std::string basisset_name("LCAOBSet");
+  OhmmsAttributeSet spoAttrib;
+  spoAttrib.add(spo_name, "name");
+  spoAttrib.add(optimize, "optimize");
+  spoAttrib.add(basisset_name, "basisset");
+  spoAttrib.put(cur);
+
+  BasisSet_t* myBasisSet = nullptr;
+  if (basisset_map_.find(basisset_name) == basisset_map_.end())
+    myComm->barrier_and_abort("basisset \"" + basisset_name + "\" cannot be found\n");
+  else
+    myBasisSet = basisset_map_[basisset_name].get();
+
+  if (optimize == "yes")
+    app_log() << "  SPOSet " << spo_name << " is optimizable\n";
+
+  std::unique_ptr<LCAOrbitalSet> upspo =
+      std::make_unique<LCAOrbitalSet>(spo_name + "_up", std::unique_ptr<BasisSet_t>(myBasisSet->makeClone()));
+  std::unique_ptr<LCAOrbitalSet> dnspo =
+      std::make_unique<LCAOrbitalSet>(spo_name + "_dn", std::unique_ptr<BasisSet_t>(myBasisSet->makeClone()));
+
+  loadMO(*upspo, *dnspo, cur);
+
+  //create spinor and register up/dn
+  auto spinor_set = std::make_unique<SpinorSet>(spo_name);
+  spinor_set->set_spos(std::move(upspo), std::move(dnspo));
+  return spinor_set;
+}
+
+template<class T>
+bool LCAOSpinorBuilderT<T>::loadMO(LCAOrbitalSetT<T>& up, LCAOrbitalSetT<T>& dn, xmlNodePtr cur)
+{
+  bool PBC = false;
+  int norb = up.getBasisSetSize();
+  std::string debugc("no");
+  OhmmsAttributeSet aAttrib;
+  aAttrib.add(norb, "size");
+  aAttrib.add(debugc, "debug");
+  aAttrib.put(cur);
+
+  up.setOrbitalSetSize(norb);
+  dn.setOrbitalSetSize(norb);
+
+  xmlNodePtr occ_ptr = nullptr;
+  cur                = cur->xmlChildrenNode;
+  while (cur != nullptr)
+  {
+    std::string cname((const char*)(cur->name));
+    if (cname == "occupation")
+    {
+      occ_ptr = cur;
+    }
+    cur = cur->next;
+  }
+
+  hdf_archive hin(myComm);
+  if (myComm->rank() == 0)
+  {
+    if (!hin.open(h5_path, H5F_ACC_RDONLY))
+      myComm->barrier_and_abort("LCAOSpinorBuilder::loadMO missing or incorrect path to H5 file.");
+    hin.push("PBC");
+    PBC = false;
+    hin.read(PBC, "PBC");
+    hin.close();
+  }
+  myComm->bcast(PBC);
+  if (PBC)
+    myComm->barrier_and_abort("LCAOSpinorBuilder::loadMO lcao spinors not implemented in PBC");
+
+  bool success = putFromH5(up, dn, occ_ptr);
+
+
+  if (debugc == "yes")
+  {
+    app_log() << "UP:  Single-particle orbital coefficients dims=" << up.C->rows() << " x " << up.C->cols()
+              << std::endl;
+    app_log() << *up.C << std::endl;
+    app_log() << "DN:  Single-particle orbital coefficients dims=" << dn.C->rows() << " x " << dn.C->cols()
+              << std::endl;
+    app_log() << *dn.C << std::endl;
+  }
+  return success;
+}
+
+template<class T>
+bool LCAOSpinorBuilderT<T>::putFromH5(LCAOrbitalSetT<T>& up, LCAOrbitalSetT<T>& dn, xmlNodePtr occ_ptr)
+{
+  if (up.getBasisSetSize() == 0 || dn.getBasisSetSize() == 0)
+  {
+    myComm->barrier_and_abort("LCASpinorBuilder::loadMO  detected ZERO BasisSetSize");
+    return false;
+  }
+
+  bool success = true;
+  hdf_archive hin(myComm);
+  if (myComm->rank() == 0)
+  {
+    istd::string setname = "/Super_Twist/eigenset_0";
+    readRealMatrixFromH5(hin, setname, upReal);
+    setname += "_imag";
+    readRealMatrixFromH5(hin, setname, upImag);
+
+    af(!hin.open(h5_path, H5F_ACC_RDONLY))
+        myComm->barrier_and_abort("LCAOSpinorBuilder::putFromH5 missing or incorrect path to H5 file");
+
+    Matrix<RealType> upReal;
+    Matrix<RealType> upImag;
+    ssert(upReal.rows() == upImag.rows());
+    assert(upReal.cols() == upImag.cols());
+
+    Matrix<ValueType> upTemp(upReal.rows(), upReal.cols());
+    for (int i = 0; i < upTemp.rows(); i++)
+    {
+      for (int j = 0; j < upTemp.cols(); j++)
+      {
+        upTemp[i][j] = ValueType(upReal[i][j], upImag[i][j]);
+      }
+    }
+
+    Matrix<RealType> dnReal;
+    Matrix<RealType> dnImag;
+    setname = "/Super_Twist/eigenset_1";
+    readRealMatrixFromH5(hin, setname, dnReal);
+    setname += "_imag";
+    readRealMatrixFromH5(hin, setname, dnImag);
+
+    assert(dnReal.rows() == dnImag.rows());
+    assert(dnReal.cols() == dnImag.cols());
+
+    Matrix<ValueType> dnTemp(dnReal.rows(), dnReal.cols());
+    for (int i = 0; i < dnTemp.rows(); i++)
+    {
+      for (int j = 0; j < dnTemp.cols(); j++)
+      {
+        dnTemp[i][j] = ValueType(dnReal[i][j], dnImag[i][j]);
+      }
+    }
+
+    assert(upReal.rows() == dnReal.rows());
+    assert(upReal.cols() == dnReal.cols());
+
+    Occ.resize(upReal.rows());
+    success = putOccupation(up, occ_ptr);
+
+    int norbs = up.getOrbitalSetSize();
+
+    int n = 0, i = 0;
+    while (i < norbs)
+    {
+      if (Occ[n] > 0.0)
+      {
+        std::copy(upTemp[n], upTemp[n + 1], (*up.C)[i]);
+        std::copy(dnTemp[n], dnTemp[n + 1], (*dn.C)[i]);
+        i++;
+      }
+      n++;
+    }
+
+    hin.close();
+  }
+
+#ifdef HAVE_MPI
+  myComm->comm.broadcast_n(up.C->data(), up.C->size());
+  myComm->comm.broadcast_n(dn.C->data(), dn.C->size());
+#endif
+
+  return success;
+}
+
+template class LCAOSpinorBuilderT<std::complex<double>>;
+template class LCAOSpinorBuilderT<std::complex<float>>;
+} // namespace qmcplusplus

src/QMCWaveFunctions/LCAO/LCAOSpinorBuilderT.h

@@ -0,0 +1,64 @@
+//////////////////////////////////////////////////////////////////////////////////////
+// This file is distributed under the University of Illinois/NCSA Open Source License.
+// See LICENSE file in top directory for details.
+//
+// Copyright (c) 2020 QMCPACK developers.
+//
+// File developed by: Cody A. Melton, [email protected], Sandia National Laboratories
+//
+// File created by: Cody A. Melton, [email protected], Sandia National Laboratories
+//////////////////////////////////////////////////////////////////////////////////////
+
+
+#ifndef QMCPLUSPLUS_SOA_LCAO_SPINOR_BUILDER_H
+#define QMCPLUSPLUS_SOA_LCAO_SPINOR_BUILDER_H
+
+#include "QMCWaveFunctions/LCAO/LCAOrbitalBuilderT.h"
+
+namespace qmcplusplus
+{
+/** @file LCAOSpinorBuidler.h
+   *
+   * Derives from LCAOrbitalBuilder.h. Overrides createSPOSetFromXML method to read up and
+   * down channel from HDF5 and construct SpinorSet
+   * 
+   */
+template<class T>
+class LCAOSpinorBuilderT : public LCAOrbitalBuilderT<T>
+{
+public:
+  /** constructor
+     * \param els reference to the electrons
+     * \param ions reference to the ions
+     *
+     * Derives from LCAOrbitalBuilder, but will require an h5_path to be set
+     */
+  LCAOSpinorBuilderT(ParticleSet& els, ParticleSet& ions, Communicate* comm, xmlNodePtr cur);
+
+  /** creates and returns SpinorSet
+   *
+   * Creates an up and down LCAOrbitalSet
+   * calls LCAOSpinorBuilder::loadMO to build up and down from the H5 file
+   * registers up and down into a SpinorSet and returns
+   */
+  std::unique_ptr<SPOSetT<T>> createSPOSetFromXML(xmlNodePtr cur) override;
+
+private:
+  /** load the up and down MO sets
+   *
+   * checks to make sure not PBC and initialize the Occ vector.
+   * call putFromH5 to parse the up and down MO coefficients 
+   */
+  bool loadMO(LCAOrbitalSetT<T>& up, LCAOrbitalSetT<T>& dn, xmlNodePtr cur);
+
+  /** parse h5 file for spinor info
+   *
+   * assumes the h5 file has KPTS_0/eigenset_0(_imag) for the real/imag part of up component of spinor
+   * assumes the h5 file as KPTS_0/eigenset_1(_imag) for the real/imag part of dn component of spinor
+   * reads the various coefficient matricies and broadcast
+   * after this, we have up/dn LCAOrbitalSet that can be registered to the SpinorSet
+   */
+  bool putFromH5(LCAOrbitalSetT<T>& up, LCAOrbitalSetT<T>& dn, xmlNodePtr);
+};
+} // namespace qmcplusplus
+#endif

src/QMCWaveFunctions/LCAO/LCAOrbitalBuilderT.cpp

@@ -563,7 +563,7 @@ LCAOrbitalBuilderT<T>::createSPOSetFromXML(xmlNodePtr cur)
 #ifdef HAVE_MPI
             for (int orb_idx = 0; orb_idx < orbital_set_size; orb_idx++)
                 for (int center_idx = 0; center_idx < num_centers; center_idx++)
-                    broadcastCuspInfo(
+                    CuspCorrectionConstructionT<T>::broadcastCuspInfo(
                         info(center_idx, orb_idx), *this->myComm, 0);
 #endif
         }

src/QMCWaveFunctions/SPOSetBuilderFactoryT.cpp

@@ -30,7 +30,7 @@
 
 #if defined(QMC_COMPLEX)
 #include "QMCWaveFunctions/EinsplineSpinorSetBuilder.h"
-#include "QMCWaveFunctions/LCAO/LCAOSpinorBuilder.h"
+#include "QMCWaveFunctions/LCAO/LCAOSpinorBuilderT.h"
 #endif
 
 #if defined(HAVE_EINSPLINE)
@@ -154,7 +154,7 @@ SPOSetBuilderFactoryT<T>::createSPOSetBuilder(xmlNodePtr rootNode)
             ions = pit->second.get();
         if (targetPtcl.isSpinor())
 #ifdef QMC_COMPLEX
-            bb = std::make_unique<LCAOSpinorBuilder>(
+            bb = std::make_unique<LCAOSpinorBuilderT<T>>(
                 targetPtcl, *ions, myComm, rootNode);
 #else
             PRE.error("Use of lcao spinors requires QMC_COMPLEX=1.  Rebuild "
@@ -253,9 +253,11 @@ SPOSetBuilderFactoryT<T>::addSPOSet(std::unique_ptr<SPOSetT<T>> spo)
 template <typename T>
 std::string SPOSetBuilderFactoryT<T>::basisset_tag = "basisset";
 
-template class SPOSetBuilderFactoryT<double>;
-template class SPOSetBuilderFactoryT<float>;
+#ifdef QMC_COMPLEX
 template class SPOSetBuilderFactoryT<std::complex<double>>;
 template class SPOSetBuilderFactoryT<std::complex<float>>;
-
+#else
+template class SPOSetBuilderFactoryT<double>;
+template class SPOSetBuilderFactoryT<float>;
+#endif
 } // namespace qmcplusplus