src/lib/chemistry/qc/mbptr12/utils.h

//
// utils.h
//
// Copyright (C) 2005 Edward Valeev
//
// Author: Edward Valeev <evaleev@vt.edu>
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#include <vector>
#include <math/scmat/matrix.h>
#include <chemistry/qc/mbptr12/spin.h>
#include <chemistry/qc/mbptr12/pairiter.h>

#ifndef _chemistry_qc_mbptr12_utils_h
#define _chemistry_qc_mbptr12_utils_h

namespace sc {
  
  class OrbitalSpace;
  
  template <PureSpinCase2 spin>
  RefSCMatrix spinadapt(const RefSCMatrix &A,
                          const Ref<OrbitalSpace> &bra,
                          const Ref<OrbitalSpace> &ket);
  void antisymmetrize(RefSCMatrix& Aanti, const RefSCMatrix& A,
                      const Ref<OrbitalSpace>& bra,
                      const Ref<OrbitalSpace>& ket,
                      bool accumulate = false);
  template <bool accumulate>
    void antisymmetrize(RefSCMatrix& Aanti, const RefSCMatrix& A,
                        const Ref<OrbitalSpace>& bra1,
                        const Ref<OrbitalSpace>& bra2,
                        const Ref<OrbitalSpace>& ket1,
                        const Ref<OrbitalSpace>& ket2);
  template <bool accumulate>
    void antisymmetrize(RefSymmSCMatrix& Aanti, const RefSymmSCMatrix& A,
                        const Ref<OrbitalSpace>& bra1);
  template <bool Accumulate>
    void symmetrize(RefSCMatrix& Asymm, const RefSCMatrix& A,
                    const Ref<OrbitalSpace>& bra,
                    const Ref<OrbitalSpace>& ket);

  template <bool Accumulate, sc::fastpairiter::PairSymm BraSymm, sc::fastpairiter::PairSymm KetSymm>
    void symmetrize12(RefSCMatrix& Asymm, const RefSCMatrix& A,
                      const Ref<OrbitalSpace>& bra1,
                      const Ref<OrbitalSpace>& bra2,
                      const Ref<OrbitalSpace>& ket1,
                      const Ref<OrbitalSpace>& ket2);

  template <bool Accumulate,
    sc::fastpairiter::PairSymm SrcBraSymm,
    sc::fastpairiter::PairSymm SrcKetSymm,
    sc::fastpairiter::PairSymm DstBraSymm,
    sc::fastpairiter::PairSymm DstKetSymm
    >
    void symmetrize(RefSCMatrix& Aanti, const RefSCMatrix& A,
                    const Ref<OrbitalSpace>& bra1,
                    const Ref<OrbitalSpace>& bra2,
                    const Ref<OrbitalSpace>& ket1,
                    const Ref<OrbitalSpace>& ket2);

  std::vector<double> convert(const RefDiagSCMatrix& A);
  
  void print_f77_mat(const std::string& comment,
                     const double* A,
                     unsigned int nrow,
                     unsigned int ncol,
                     bool transpose = false);
  
  RefSymmSCMatrix to_lower_triangle(const RefSCMatrix& B);
  
}

#endif

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