orbitalspace_utils.h

//
// orbitalspace_utils.h
//
// Copyright (C) 2009 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 _mpqc_src_lib_chemistry_qc_mbptr12_orbitalspaceutils_h
#define _mpqc_src_lib_chemistry_qc_mbptr12_orbitalspaceutils_h
 
#include <chemistry/qc/wfn/orbitalspace.h>
#include <chemistry/qc/basis/orthog.h>
#include <chemistry/qc/lcao/fockbuild_runtime.h>
#include <chemistry/qc/basis/obintfactory.h>
 
namespace sc {
 
   Ref<OrbitalSpace> orthogonalize(const std::string& id, const std::string& name, const Ref<GaussianBasisSet>& bs,
                                   const Ref<Integral>& integral, OverlapOrthog::OrthogMethod orthog_method, double lindep_tol,
                                   int& nlindep);
 
  Ref<OrbitalSpace> gen_project(const Ref<OrbitalSpace>& space1, const Ref<OrbitalSpace>& space2,
                                const std::string& id, const std::string& name, double lindep_tol);
 
  Ref<OrbitalSpace> orthog_comp(const Ref<OrbitalSpace>& space1, const Ref<OrbitalSpace>& space2,
                                const std::string& id, const std::string& name, double lindep_tol);
 
  template <IntegralOneBodyMethod IntMethod>
  RefSCMatrix
  compute_obints(const Ref<OrbitalSpace>& space_bra, const Ref<OrbitalSpace>& space_ket);
 
  template <IntegralOneBodyMethod IntMethod>
  RefSymmSCMatrix
  compute_obints(const Ref<OrbitalSpace>& space);
 
  RefSCMatrix
  compute_overlap_ints(const Ref<OrbitalSpace>& space1, const Ref<OrbitalSpace>& space2);
 
  void compute_multipole_ints(const Ref<OrbitalSpace>& space1,
                              const Ref<OrbitalSpace>& space2,
                              RefSCMatrix& MX,
                              RefSCMatrix& MY,
                              RefSCMatrix& MZ,
                              RefSCMatrix& MXX,
                              RefSCMatrix& MYY,
                              RefSCMatrix& MZZ,
                              RefSCMatrix& MXY,
                              RefSCMatrix& MXZ,
                              RefSCMatrix& MYZ);
 
} // end of namespace sc
 
#include <chemistry/qc/wfn/orbitalspace_utils.timpl.h>
 
#endif // end of header guard
 
 
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