eigensolver.hpp

//
// eigensolver.hpp
//
// Copyright (C) 2013 Drew Lewis
//
// Authors: Drew Lewis
// Maintainer: Drew Lewis and Edward Valeev
//
// This file is part of the MPQC Toolkit.
//
// The MPQC 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 MPQC 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 MPQC 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 MPQC_MATH_ELEMENTAL_EIGENSOLVER_HPP
#define MPQC_MATH_ELEMENTAL_EIGENSOLVER_HPP
 
#include <tiledarray_fwd.h>
#include <elemental-lite.hpp>
 
namespace mpqc {
namespace TA {
 
  using TiledArray::TArray2D;
  using ElemVector = elem::DistMatrix<double, elem::VR, elem::STAR>;
  using ElemTAEigenSystem = std::pair<ElemVector, TArray2D>;
 
  /***
   * Solve generalized Hermitian eigenproblem to form density.
   */
  TArray2D
  eigensolver_D(const TArray2D &F, const TArray2D &S, int occ);
 
  /***
   * Solve generatlized Hermitian eigenproblem for occupied coefficients
   */
  TArray2D
  eigensolver_occ_Coeff(const TArray2D &F, const TArray2D &S, int occ);
 
  /***
   * Solve generalized Hermitian eigenproblem for all coefficents
   */
  ElemTAEigenSystem
  eigensolver_full_Coeff(const TArray2D &F, const TArray2D &S);
 
} // namespace mpqc::TA
} // namespace mpqc
 
 
#endif /* MPQC_MATH_ELEMENTAL_EIGENSOLVER_HPP */