storage.h

大型并行量子化学软件；支持密度泛函（DFT）。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

//
// storage.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <[e-mail]>
// 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_intv3_storage_h
#define _chemistry_qc_intv3_storage_h

#ifdef __GNUC__
#pragma interface
#endif

#ifdef __cplusplus

#include <stddef.h>
#include <util/class/class.h>
#include <util/keyval/keyval.h>
#include <util/container/eavlmmap.h>

namespace sc {

// the max shell number is 2^15 (sizeof(int) must be >= 4)
#define SH_BITS 15 // the number of bits holding a shell index
#define PE_BITS 1  // the number of bits holding a permutation

#define SH_MASK ((1<<SH_BITS)-1)
#define PE_MASK ((1<<PE_BITS)-1)

#define SH0_SHIFT 0
#define SH1_SHIFT (SH_BITS + SH0_SHIFT)
#define P12_SHIFT (SH_BITS + SH1_SHIFT)
#define P34_SHIFT (PE_BITS + P12_SHIFT)
#define SH2_SHIFT 0
#define SH3_SHIFT (SH_BITS + SH2_SHIFT)
#define P13P24_SHIFT (SH_BITS + SH3_SHIFT)
class IntegralKey {
  public:
    unsigned int sh0_sh1_p12_p34;
    unsigned int sh2_sh3_p13p24;
  public:
    IntegralKey(int,int,int,int,int,int,int);
    IntegralKey(const IntegralKey&);
    bool operator == (const IntegralKey &k) const {
      return    (sh0_sh1_p12_p34 == k.sh0_sh1_p12_p34)
             && (sh2_sh3_p13p24  == k.sh2_sh3_p13p24);
    }
    bool operator < (const IntegralKey &k) const {
      return ((sh0_sh1_p12_p34 < k.sh0_sh1_p12_p34)?
              true:(sh2_sh3_p13p24 < k.sh2_sh3_p13p24));
    }
    int sh0() const { return (sh0_sh1_p12_p34>>SH0_SHIFT) & SH_MASK; }
    int sh1() const { return (sh0_sh1_p12_p34>>SH1_SHIFT) & SH_MASK; }
    int p12() const { return (sh0_sh1_p12_p34>>P12_SHIFT) & PE_MASK; }
    int p34() const { return (sh0_sh1_p12_p34>>P34_SHIFT) & PE_MASK; }
    int sh2() const { return (sh2_sh3_p13p24>>SH2_SHIFT) & SH_MASK; }
    int sh3() const { return (sh2_sh3_p13p24>>SH3_SHIFT) & SH_MASK; }
    int p13p24() const { return (sh2_sh3_p13p24>>P13P24_SHIFT) & PE_MASK; }
};

inline
IntegralKey::IntegralKey(int sh1_, int sh2_, int sh3_, int sh4_,
                         int p12_, int p34_, int p13p24_)
{
  sh0_sh1_p12_p34 = (sh1_<<SH0_SHIFT)
                    |(sh2_<<SH1_SHIFT)
                    |(p12_<<P12_SHIFT)
                    |(p34_<<P34_SHIFT);
  sh2_sh3_p13p24 = (sh3_<<SH2_SHIFT)
                   |(sh4_<<SH3_SHIFT)
                   |(p13p24_<<P13P24_SHIFT);
}

inline
IntegralKey::IntegralKey(const IntegralKey& ik)
{
  sh0_sh1_p12_p34 = ik.sh0_sh1_p12_p34;
  sh2_sh3_p13p24 = ik.sh2_sh3_p13p24;
}

inline int
compare(const IntegralKey&k1, const IntegralKey&k2)
{
  if (k1.sh0_sh1_p12_p34 < k2.sh0_sh1_p12_p34) return -1;
  else if (k1.sh0_sh1_p12_p34 > k2.sh0_sh1_p12_p34) return 1;

  if (k1.sh2_sh3_p13p24 < k2.sh2_sh3_p13p24) return -1;
  else if (k1.sh2_sh3_p13p24 > k2.sh2_sh3_p13p24) return 1;
  else return 0;
}

class IntegralLink {
  public:
    EAVLMMapNode<IntegralKey, IntegralLink> intlist;
    EAVLMMapNode<int, IntegralLink> costlist;
    int size;
  public:
    IntegralLink(IntegralKey& key, int cost, int size);
    static int size_to_actualsize(int size);
    ~IntegralLink();
    int actualsize() const;
    int hash() const;
    static int shells_to_hash(int,int,int,int);
    int cost() const { return costlist.key; }
    void print();

    // the integrals are squirreled away after this
    double* buffer() { return (double*)&this[1]; }
    void* operator new(size_t, int);
    void operator delete(void*, int);
    void operator delete(void*);
};

inline int
IntegralLink::shells_to_hash(int sh1,int sh2,int sh3,int sh4)
{
  return sh1 ^ (sh4<<4) ^ (sh2<<8) ^ (sh3<<12);
}

inline int
IntegralLink::hash() const
{
  return shells_to_hash(intlist.key.sh0(),
                        intlist.key.sh1(),
                        intlist.key.sh2(),
                        intlist.key.sh3());
}

inline int
IntegralLink::size_to_actualsize(int size)
{
  return size*sizeof(double) + sizeof(IntegralLink) + sizeof(void*)*2;
}

inline int
IntegralLink::actualsize() const
{
  return size_to_actualsize(size);
}

class IntegralStorer: public DescribedClass {
  private:
    int table_size_;
    EAVLMMap<int,IntegralLink> costlist;
    EAVLMMap<IntegralKey,IntegralLink>* table_;
    int maxsize_;
    int currentsize_;
    int n_integrals_;
    int n_shellquart_;
  public:
    IntegralStorer();
    IntegralStorer(const Ref<KeyVal>&);
    ~IntegralStorer();
    void init(int nbytes);
    void done();
    IntegralLink *find(IntegralKey&);
    int should_store(int cost, int actualsize);
    void store(IntegralKey& key, const double *buf,
               int size, int cost, int actualsize);
    void print_stats();
    int table_size() const { return table_size_; }
};

}

#endif

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: