lcorr.h

 
/*
 * Copyright 2009 Sandia Corporation. Under the terms of Contract
 * DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
 * retains certain rights in this software.
 *
 * This file is a part of the MPQC LMP2 library.
 *
 * The MPQC LMP2 library is free software: you can redistribute it
 * and/or modify it under the terms of the GNU Lesser General Public
 * License as published by the Free Software Foundation, either
 * version 3 of the License, or (at your option) any later version.
 *
 * This program 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
 * Lesser General Public License for more details.
 *
 * You should have received a copy of the GNU Lesser General Public
 * License along with this program.  If not, see
 * <http://www.gnu.org/licenses/>.
 *
 */
 
#ifndef _chemistry_qc_lmp2_lcorr_h
#define _chemistry_qc_lmp2_lcorr_h
 
#include <math.h>
 
#include <util/misc/scexception.h>
 
#include <math/optimize/diis.h>
#include <math/scmat/repl.h>
#include <math/scmat/matrix.h>
 
#include <chemistry/qc/basis/basis.h>
#include <chemistry/qc/basis/tbint.h>
#include <chemistry/qc/scf/scf.h>
 
#include <chemistry/qc/lmp2/sma.h>
#include <chemistry/qc/lmp2/domain.h>
#include <chemistry/qc/lmp2/util.h>
 
namespace sc {
 
class LCorr: public sc::Wavefunction {
    double W_eigval_threshold_;
 
    std::vector<std::vector<int> > virb_to_bfns_;
 
    // compute_W fills these in:
    std::map<domainmapvirbs_t, sma2::Array<2> >      unique_W_;
    std::map<domainmapvirbs_t, std::vector<double> > unique_eigvals_;
    std::map<domainmapvirbs_t, sma2::Array<2> >      unique_F_tilde_;
 
    void compute_W_index_maps(int blockdim, int blockdim_nonred,
                              std::set<int> &virbs,
                              std::vector<int> &index_map1,
                              std::vector<int> &index_map2,
                              const sma2::Range &vir);
 
  protected:
 
    int n_unique_W() const { return unique_W_.size(); }
    sma2::Array<2>            &unique_W(const domainmapvirbs_t &i);
    std::vector<double> &unique_eigvals(const domainmapvirbs_t &i);
    sma2::Array<2>      &unique_F_tilde(const domainmapvirbs_t &i);
 
    void init_virb_to_bfns(const sma2::Range &vir);
 
    void compute_W(domainmapvirbs_t &virset,
                   const sc::Ref<sc::GaussianBasisSet> &basis,
                   sc::RefSCMatrix &F_vir_mat, sc::RefSCMatrix &S_mat,
                   const sma2::Range &vir, int nocc_act,
                   double bound);
 
    void transform_array(sma2::Array<2> &A, sma2::Array<2> &B,
                         sma2::Array<2> &C, sma2::Array<2> &D,
                         const sc::Ref<sc::MessageGrp> &msg);
 
    void clear();
 
    void print_parameters() const;
    
  public:
    LCorr(const sc::Ref<sc::KeyVal> &);
    LCorr(sc::StateIn &);
    ~LCorr();
    void save_data_state(sc::StateOut &);
};
 
}
 
#endif // _chemistry_qc_lmp2_lccsd_h