int2e.h

//
// int2e.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_libint2_int2e_h
#define _chemistry_qc_libint2_int2e_h
 
#include <limits.h>
 
#include <util/ref/ref.h>
#include <chemistry/qc/basis/basis.h>
#include <chemistry/qc/basis/tbint.h>
#include <chemistry/qc/libint2/bounds.h>
 
namespace sc {
 
class Integral;
class Log2Bounds;
 
class Int2eLibint2: public RefCount {
  protected:
    Integral *integral_;
 
    Ref<GaussianBasisSet> bs1_;
    Ref<GaussianBasisSet> bs2_;
    Ref<GaussianBasisSet> bs3_;
    Ref<GaussianBasisSet> bs4_;
 
    Ref<Log2Bounds> bounds_;
 
    GaussianShell *int_shell1_;
    GaussianShell *int_shell2_;
    GaussianShell *int_shell3_;
    GaussianShell *int_shell4_;
 
    // Whether shells can be permuted
    int permute_;
    // Whether redundant integrals are needed or only unique ones
    int redundant_;
 
    /*--- Storage related stuff ---*/
    // Available storage
    size_t storage_;
    // Storage currently used
    size_t storage_used_;
    // Checks if too much storage is used
    void check_storage_() const;
    // Reports minimum "significant" storage needed to initialize the Int2e base
    static size_t storage_required_(const Ref<GaussianBasisSet>& b1,
                    const Ref<GaussianBasisSet>& b2 = 0,
                    const Ref<GaussianBasisSet>& b3 = 0,
                    const Ref<GaussianBasisSet>& b4 = 0);
 
    /*--- Scratch ---*/
    std::vector<double> tformbuf_;    // stores one partially transformed contraction quartet
 
    /*--- helper functions ---*/
    // cart.->sph.harm. transform functions
    void transform_contrquartets_(double *,double *);
    // normalize cartesian quartets, if needed
    void norm_contrcart1_(double* data);
    template <unsigned int ntypes> void norm_contrcart_(double* data);
    // sort from by-contraction-quartet to shell-quartet order
    void sort_contrquartets_to_shellquartet_(double *,double *);
    // permute perm_ints_ into target_int_buf_
    void permute_target_(double *, double *, int, int, int);
    void permute_1234_to_1243_(double *, double *);
    void permute_1234_to_2134_(double *, double *);
    void permute_1234_to_2143_(double *, double *);
    void permute_1234_to_3412_(double *, double *);
    void permute_1234_to_3421_(double *, double *);
    void permute_1234_to_4312_(double *, double *);
    void permute_1234_to_4321_(double *, double *);
    // retrieve nonredundant integrals
    void get_nonredundant_ints_(double *, double *, int, int, int);
    
  public:
    Int2eLibint2(Integral *,
           const Ref<GaussianBasisSet>&,
           const Ref<GaussianBasisSet>&,
           const Ref<GaussianBasisSet>&,
           const Ref<GaussianBasisSet>&,
           size_t storage);
    ~Int2eLibint2();
 
 
    virtual Ref<Int2eLibint2> clone();
 
    void bounds(const Ref<Log2Bounds>&);
    const Ref<Log2Bounds>& bounds() const { return bounds_; }
 
    size_t storage_used() const { return storage_used_; }
 
    int redundant() const { return redundant_; }
    void set_redundant(int flag) { redundant_ = flag; }
 
    int permute() const { return permute_; }
    void set_permute(int flag) { permute_ = flag; }
 
    virtual void compute_quartet(int *, int*, int*, int*) =0;
    virtual double *buffer(unsigned int) const =0;
    virtual int log2_bound(int s1, int s2, int s3, int s4);
 
 
    Ref<GaussianBasisSet> basis()
    {
      if (bs1_==bs2_ && bs1_ == bs3_ && bs1_ == bs4_) return bs1_;
      return 0;
    }
    Ref<GaussianBasisSet> basis1() { return bs1_; }
    Ref<GaussianBasisSet> basis2() { return bs2_; }
    Ref<GaussianBasisSet> basis3() { return bs3_; }
    Ref<GaussianBasisSet> basis4() { return bs4_; }
 
  protected:
    Int2eLibint2(const Int2eLibint2& other);
};
 
}
 
#endif
 
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