gpetite.h
//
// gpetite.h --- definition of the generalized petite list class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl <seidl@janed.com>
// Maintainer: LPS
//
// 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_basis_gpetite_h
#define _chemistry_qc_basis_gpetite_h
#ifdef __GNUC__
#pragma interface
#endif
#include <stdexcept>
#include <scconfig.h>
#include <util/misc/scint.h>
#include <chemistry/qc/basis/basis.h>
#include <chemistry/qc/basis/petite.h>
namespace sc {
class canonical_aaaa {
public:
canonical_aaaa();
canonical_aaaa(const Ref<GaussianBasisSet> bi,
const Ref<GaussianBasisSet> bj,
const Ref<GaussianBasisSet> bk,
const Ref<GaussianBasisSet> bl
);
sc_int_least64_t offset(int i, int j, int k, int l) {
long ij = (i>j?(((i*long(i+1))>>1)+j):(((j*long(j+1))>>1)+i));
long kl = (k>l?(((k*long(k+1))>>1)+l):(((l*long(l+1))>>1)+k));
sc_int_least64_t
off = (ij>kl?(((ij*sc_int_least64_t(ij+1))>>1)+kl)
:(((kl*sc_int_least64_t(kl+1))>>1)+ij));
return off;
}
};
class canonical_aabc {
long nk_, nl_;
public:
canonical_aabc(const Ref<GaussianBasisSet> bi,
const Ref<GaussianBasisSet> bj,
const Ref<GaussianBasisSet> bk,
const Ref<GaussianBasisSet> bl
);
sc_int_least64_t offset(int i, int j, int k, int l) {
long ij = (i>j?(((i*long(i+1))>>1)+j):(((j*long(j+1))>>1)+i));
return k + nk_*sc_int_least64_t(l + nl_*ij);
}
};
class canonical_aabb {
long nij_;
public:
canonical_aabb(const Ref<GaussianBasisSet> bi,
const Ref<GaussianBasisSet> bj,
const Ref<GaussianBasisSet> bk,
const Ref<GaussianBasisSet> bl
);
sc_int_least64_t offset(int i, int j, int k, int l) {
long ij = (i>j?(((i*long(i+1))>>1)+j):(((j*long(j+1))>>1)+i));
long kl = (k>l?(((k*long(k+1))>>1)+l):(((l*long(l+1))>>1)+k));
return ij + nij_*sc_int_least64_t(kl);
}
};
class canonical_abcd {
int ni_, nj_, nk_;
public:
canonical_abcd(const Ref<GaussianBasisSet> bi,
const Ref<GaussianBasisSet> bj,
const Ref<GaussianBasisSet> bk,
const Ref<GaussianBasisSet> bl
);
sc_int_least64_t offset(int i, int j, int k, int l) {
return (i + ni_*sc_int_least64_t(j + nj_*long(k + nk_*l)));
}
};
class GenPetite4: public RefCount {
protected:
bool c1_;
int ng_;
int **shell_map_i_;
int **shell_map_j_;
int **shell_map_k_;
int **shell_map_l_;
Ref<GaussianBasisSet> b1_, b2_, b3_, b4_;
public:
GenPetite4(const Ref<GaussianBasisSet> &b1,
const Ref<GaussianBasisSet> &b2,
const Ref<GaussianBasisSet> &b3,
const Ref<GaussianBasisSet> &b4);
~GenPetite4();
virtual int in_p4(int i, int j, int k, int l) = 0;
};
extern Ref<GenPetite4>
construct_gpetite(const Ref<GaussianBasisSet> &b1,
const Ref<GaussianBasisSet> &b2,
const Ref<GaussianBasisSet> &b3,
const Ref<GaussianBasisSet> &b4);
template <class C4>
class GPetite4: public GenPetite4 {
C4 c_;
public:
GPetite4(const Ref<GaussianBasisSet> &b1,
const Ref<GaussianBasisSet> &b2,
const Ref<GaussianBasisSet> &b3,
const Ref<GaussianBasisSet> &b4,
const C4& c);
~GPetite4();
int in_p4(int i, int j, int k, int l);
};
template <class C4>
inline int
GPetite4<C4>::in_p4(int i, int j, int k, int l)
{
if (c1_) return 1;
sc_int_least64_t ijkl = c_.offset(i,j,k,l);
int nijkl = 1;
for (int g=1; g < ng_; g++) {
int gi = shell_map_i_[i][g];
int gj = shell_map_j_[j][g];
int gk = shell_map_k_[k][g];
int gl = shell_map_l_[l][g];
sc_int_least64_t gijkl = c_.offset(gi,gj,gk,gl);
if (gijkl > ijkl) return 0;
else if (gijkl == ijkl) nijkl++;
}
return ng_/nijkl;
}
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End: