src/lib/chemistry/qc/psi/psiwfn.h

//
// psiwfn.h
//
// Copyright (C) 2002 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.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _chemistry_qc_psi_psiwfn_h
#define _chemistry_qc_psi_psiwfn_h

#include <chemistry/qc/wfn/wfn.h>
#include <chemistry/qc/wfn/obwfn.h>
#include <chemistry/qc/psi/psiexenv.h>
#include <chemistry/qc/mbptr12/spin.h>
#include <chemistry/qc/mbptr12/orbitalspace.h>

namespace sc {
  

  class PsiWavefunction : public Wavefunction {
      
      Ref<PsiExEnv> exenv_;
      int value_implemented() const {
        return 1;
      }
      
    protected:
      int nirrep_;
      char *memory_;
      virtual void write_input(int conv) =0;

      std::vector<int> read_occ(const Ref<KeyVal> &keyval, const char *name,
                                int nirrep);

      int debug() const;

    public:
      PsiWavefunction(const Ref<KeyVal>&);
      PsiWavefunction(StateIn&);
      ~PsiWavefunction();

      void save_data_state(StateOut&);
      
      static Integral::CartesianOrdering cartesian_ordering();

      virtual void write_basic_input(int conv);
      void compute();
      void print(std::ostream&o=ExEnv::out0()) const;
      RefSymmSCMatrix density();
      int nirrep() const { return nirrep_; }

      Ref<PsiExEnv> exenv() const {
        return exenv_;
      }
      
      Ref<PsiInput> get_psi_input() const {
        return exenv_->get_psi_input();
      }
      
      std::vector< std::pair<unsigned int,unsigned int> > shell_map();
      std::vector<unsigned int> ao_map();
      
  };
  

  class PsiSCF : public PsiWavefunction {
      RefDiagSCMatrix evals_[NSpinCases1];
      RefSCMatrix coefs_[NSpinCases1];
      std::vector<unsigned int> occpi_[NSpinCases1];
      std::vector<unsigned int> uoccpi_[NSpinCases1];
      std::vector<unsigned int> mopi_;
      
    protected:
      std::vector<int> docc_;
      std::vector<int> socc_;
      int multp_;
      int charge_;
      static const int maxiter = 100;
      
      Ref<OneBodyWavefunction> guess_wfn_;

    public:
      PsiSCF(const Ref<KeyVal>&);
      PsiSCF(StateIn&);
      ~PsiSCF();
      void save_data_state(StateOut&);

      void import_occupations(const Ref<OneBodyWavefunction>& obwfn);
      // use spin datatypes defined in spin.h
      typedef sc::SpinCase1 SpinCase1;
      enum RefType {rhf, hsoshf, uhf};
      virtual PsiSCF::RefType reftype() const =0;
      virtual const RefDiagSCMatrix& evals(SpinCase1 spin = Alpha);
      virtual const RefSCMatrix& coefs(SpinCase1 spin = Alpha);
      const std::vector<unsigned int>& occpi(SpinCase1 S);
      const std::vector<unsigned int>& uoccpi(SpinCase1 S);
      const std::vector<unsigned int>& mopi();
      int nelectron();

      unsigned int nmo();
      unsigned int nocc(SpinCase1 spin);
  };
  

  class PsiCLHF : public PsiSCF {
    protected:
      void write_input(int conv);
    public:
      PsiCLHF(const Ref<KeyVal>&);
      PsiCLHF(StateIn&);
      ~PsiCLHF();

      void write_basic_input(int conv);
      int spin_polarized() {
        return 0;
      }
      ;
      int gradient_implemented() const {
        return 1;
      }
      ;
      PsiSCF::RefType reftype() const {
        return rhf;
      }
      ;
  };
  

  class PsiHSOSHF : public PsiSCF {
    protected:
      void write_input(int conv);
    public:
      PsiHSOSHF(const Ref<KeyVal>&);
      PsiHSOSHF(StateIn&);
      ~PsiHSOSHF();

      void write_basic_input(int conv);
      int spin_polarized() {
        return 0;
      }
      ;
      int gradient_implemented() const {
        return 1;
      }
      ;
      PsiSCF::RefType reftype() const {
        return hsoshf;
      }
      ;
  };
  

  class PsiUHF : public PsiSCF {
    protected:
      void write_input(int conv);
    public:
      PsiUHF(const Ref<KeyVal>&);
      PsiUHF(StateIn&);
      ~PsiUHF();

      void write_basic_input(int conv);
      int spin_polarized() {
        return 1;
      }
      ;
      int gradient_implemented() const {
        return 1;
      }
      ;
      PsiSCF::RefType reftype() const {
        return uhf;
      }
      ;
  };
  

  class PsiCorrWavefunction : public PsiWavefunction {
    protected:
      Ref<PsiSCF> reference_;
      Ref<OrbitalSpace> occ_act_sb_[NSpinCases1];
      Ref<OrbitalSpace> vir_act_sb_[NSpinCases1];
      unsigned int nfzc_;
      unsigned int nfzv_;
      mutable std::vector<unsigned int> frozen_docc_;
      mutable std::vector<unsigned int> frozen_uocc_;
      void write_input(int conv);

      double valacc_to_refacc() const { return 100.0; }
      
    public:
      PsiCorrWavefunction(const Ref<KeyVal>&);
      PsiCorrWavefunction(StateIn&);
      ~PsiCorrWavefunction();
      void save_data_state(StateOut&);
      int spin_polarized() {
        return reference_->spin_polarized();
      }
      void set_desired_value_accuracy(double acc);
      
      const Ref<PsiSCF>& reference() const { return reference_; }
      int nelectron();
      const Ref<OrbitalSpace>& occ_act_sb(SpinCase1);
      const Ref<OrbitalSpace>& vir_act_sb(SpinCase1);
      unsigned int nfzc() const;
      unsigned int nfzv() const;
      const std::vector<unsigned int>& frozen_docc() const;
      const std::vector<unsigned int>& frozen_uocc() const;

      virtual double reference_energy();
      
  };
  
}
#endif

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