etrain.h

//
// etrain.h
//
// Copyright (C) 2011 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_etrain_etrain_h
#define _mpqc_src_lib_chemistry_qc_etrain_etrain_h
 
#include <util/misc/scexception.h>
#include <util/misc/runnable.h>
#include <math/mmisc/grid.h>
#include <chemistry/qc/wfn/wfn.h>
#include <chemistry/qc/scf/clscf.h>
#include <chemistry/qc/basis/orthog.h>
#include <chemistry/qc/wfn/eht.h>
#include <chemistry/qc/wfn/orbitalspace.h>
 
namespace sc {
 
class ETraIn: public Function, public Runnable {
 
  public:
  ETraIn(const Ref<KeyVal>&);
  // Only KeyVal constructor is provided. SavableState functionality will not be used
 
  // Implementation of Runnable::run()
  void run();
  // Implementation of Compute::compute()
  void compute(void);
  // Overload of Function::obsolete()
  void obsolete(void);
 
  private:
 
  // n-mer wave function
  Ref<OneBodyWavefunction> obwfn12_;
  // Monomer wave functions
  Ref<OneBodyWavefunction> obwfn1_;
  Ref<OneBodyWavefunction> obwfn2_;
  // because the computational frames for monomers may not coincide with that of the n-mer
  // compute the atom maps from monomers to the n-mer
  std::vector<unsigned int> atom_map1_;
  std::vector<unsigned int> atom_map2_;
 
  // Number of monomer HOMOs and LUMOs specifies the basis in which to compute transfer matrices
  int nocc_, nuocc_;
  // debug level
  unsigned int debug_;
  // grid
  Ref<Grid> grid_;
 
  typedef std::map<int,double> IPs;
  IPs ip1_, ip2_;
  Ref<OrbitalSpace> ip1_orbs_, ip2_orbs_;
  void read_ip(const Ref<KeyVal>& kv, const std::string& ip_key, IPs& ip,
               unsigned int nmos, Ref<OrbitalSpace>& ip_orbs);
 
  // this function computes and prints out transfer integral (and overlap) matrix
  void compute_train();
 
};
 
}; // end of namespace sc
 
#endif // end of header guard
 
 
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// mode: c++
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