RMGParser.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) 2021 Jeongnim Kim and QMCPACK developers.
//
// File developed by: Kevin Gasperich, kgasperich@anl.gov, Argonne National Laboratory
//
// File created by: Kevin Gasperich, kgasperich@anl.gov, Argonne National Laboratory
//////////////////////////////////////////////////////////////////////////////////////


#include "QMCTools/QMCGaussianParserBase.h"
#include <iostream>
#include <sstream>
#include <iomanip>
#include <vector>
#include "OhmmsPETE/TinyVector.h"
#include "OhmmsData/OhmmsElementBase.h"

class RMGParser : public QMCGaussianParserBase, public OhmmsAsciiParser
{
public:
  RMGParser();

  RMGParser(int argc, char** argv);

  std::vector<std::string> ECP_names;
  int NumberOfSpins;
  void dumpPBC(const std::string& psi_tag, const std::string& ion_tag) override;

  void parse(const std::string& fname) override;
  void getCell(const std::string& fname);
};