LCAOSpinorBuilder.h

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//////////////////////////////////////////////////////////////////////////////////////
// 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, cmelton@sandia.gov, Sandia National Laboratories
//
// File created by: Cody A. Melton, cmelton@sandia.gov, Sandia National Laboratories
//////////////////////////////////////////////////////////////////////////////////////


#ifndef QMCPLUSPLUS_SOA_LCAO_SPINOR_BUILDER_H
#define QMCPLUSPLUS_SOA_LCAO_SPINOR_BUILDER_H

#include "QMCWaveFunctions/LCAO/LCAOrbitalBuilder.h"

namespace qmcplusplus
{
/** @file LCAOSpinorBuidler.h
   *
   * Derives from LCAOrbitalBuilder.h. Overrides createSPOSetFromXML method to read up and
   * down channel from HDF5 and construct SpinorSet
   * 
   */
class LCAOSpinorBuilder : public LCAOrbitalBuilder
{
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
     */
  LCAOSpinorBuilder(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<SPOSet> 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(LCAOrbitalSet& up, LCAOrbitalSet& 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(LCAOrbitalSet& up, LCAOrbitalSet& dn, xmlNodePtr);
};
} // namespace qmcplusplus
#endif