mbptr12.h

//
// mbptr12.h
//
// Copyright (C) 2001 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_mbptr12_mbptr12_h
#define _chemistry_qc_mbptr12_mbptr12_h
 
#include <string>
#include <util/misc/compute.h>
#include <util/group/memory.h>
#include <util/group/message.h>
#include <util/group/thread.h>
#include <chemistry/qc/basis/obint.h>
#include <chemistry/qc/basis/tbint.h>
#include <chemistry/qc/scf/scf.h>
#include <chemistry/qc/mbpt/mbpt.h>
#include <chemistry/qc/mbptr12/r12int_eval.h>
#include <chemistry/qc/mbptr12/r12wfnworld.h>
#include <chemistry/qc/mbptr12/mp2r12_energy.h>
#include <chemistry/qc/mbptr12/twobodygrid.h>
 
namespace sc {
 
// //////////////////////////////////////////////////////////////////////////
 
class R12IntEval;
class R12WavefunctionWorld;
class MP2R12Energy;
 
class MBPT2_R12: public MBPT2 {
 
    Ref<R12IntEval> r12eval_;           // the R12 intermediates evaluator
    Ref<R12WavefunctionWorld> r12world_;   // parameters for r12eval_
 
    Ref<MP2R12Energy> r12a_energy_;
    Ref<MP2R12Energy> r12ap_energy_;
    Ref<MP2R12Energy> r12app_energy_;
    Ref<MP2R12Energy> r12b_energy_;
    Ref<MP2R12Energy> r12c_energy_;
 
    Ref<TwoBodyGrid> twopdm_grid_;      // The set of 2 particle positions on which to compute values of pair function
    unsigned int plot_pair_function_[2];// Which pair function to plot
 
    static double ref_to_mp2r12_acc() { return 0.01; }
 
    double mp2_corr_energy_;
 
    bool cabs_singles_;
    double cabs_singles_energy_;
 
    std::string occ_orbs_;
    std::string uocc_orbs_;
    double uocc_orbs_pno_truncate_threshold_;
 
    int gf2_orbital_; // orbital index to use for Green's function calcs, -1 = HOMO, +1 = LUMO, 0 = skip GF2
 
    // calculate the MP2-R12 energy (or energies, depending on which approximation is chosen)
    void compute_energy_();
 
    std::vector< std::pair<RefSCMatrix,RefSCMatrix> >
    mp1_pno(SpinCase2 spin,
            bool deflate_geminal,
            double truncate_threshold = 1e-8);
 
  protected:
    // implement the Compute::compute() function,
    // overrides MBPT2::compute()
    void compute();
 
  public:
    MBPT2_R12(StateIn&);
    MBPT2_R12(const Ref<KeyVal>&);
    ~MBPT2_R12();
 
    void save_data_state(StateOut&);
 
    const Ref<R12WavefunctionWorld>& r12world() const { return r12world_; }
    const Ref<R12IntEval>& r12eval() const { return r12eval_; }
    void corrfactor(const Ref<R12Technology::CorrelationFactor>&);
 
    double corr_energy();
    double r12_corr_energy();
    double cabs_singles_energy();
 
    RefSymmSCMatrix density();
 
    void obsolete();
    bool analytic_gradient_implemented() const;
    int value_implemented() const;
    void set_desired_value_accuracy(double acc);
 
    void print(std::ostream&o=ExEnv::out0()) const;
};
 
}
 
#endif
 
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: