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.
//
 
#ifndef _chemistry_qc_lcao_utils_h
#define _chemistry_qc_lcao_utils_h
 
#include <vector>
#include <math/scmat/matrix.h>
#include <chemistry/qc/wfn/spin.h>
#include <math/mmisc/pairiter.h>
#include <math/distarray4/distarray4.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 antisymmetrize(double* Aanti, const double* A,
                          const int n);
  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);
 
  void
  map(const Ref<DistArray4>& src,
      const Ref<OrbitalSpace>& isrc,
      const Ref<OrbitalSpace>& jsrc,
      const Ref<OrbitalSpace>& xsrc,
      const Ref<OrbitalSpace>& ysrc,
      Ref<DistArray4>& dest,
      const Ref<OrbitalSpace>& idest,
      const Ref<OrbitalSpace>& jdest,
      const Ref<OrbitalSpace>& xdest,
      const Ref<OrbitalSpace>& ydest);
 
  class MOPairIterFactory {
 
    public:
      MOPairIterFactory() {}
      ~MOPairIterFactory() {}
 
      Ref<SpatialMOPairIter> mopairiter(const Ref<OrbitalSpace>& space1, const Ref<OrbitalSpace>& space2);
      RefSCDimension scdim_aa(const Ref<OrbitalSpace>& space1, const Ref<OrbitalSpace>& space2);
      RefSCDimension scdim_ab(const Ref<OrbitalSpace>& space1, const Ref<OrbitalSpace>& space2);
  };
 
  template <typename T>
  void bzerofast(T* s, size_t n) {
    memset(static_cast<void*>(s), 0, n*sizeof(T));
  }
 
}
 
#endif