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LA_library/fourindex.h

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/*
LA: linear algebra C++ interface library
Copyright (C) 2008-2019 Jiri Pittner <jiri.pittner@jh-inst.cas.cz> or <jiri@pittnerovi.com>
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program 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 General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see <http://www.gnu.org/licenses/>.
*/
#ifndef _fourindex_included
#define _fourindex_included
#include <iostream>
#include <stdio.h>
#include <string.h>
#include <sys/types.h>
#include <sys/vfs.h>
#include <sys/mman.h>
#include <sys/stat.h>
#include <unistd.h>
#include <stdint.h>
#include <sys/stat.h>
#include "laerror.h"
#include "vec.h"
#include "smat.h"
#include "mat.h"
#include "nonclass.h"
namespace LA {
static unsigned int hcd0(unsigned int big,unsigned int small)
{
register unsigned int help;
if(big==0)
{
if(small==0) laerror("bad arguments in hcd");
return small;
}
if(small==0) return big;
if(small==1||big==1) return 1;
if(small>big) {help=big; big=small; small=help;}
do {
help=small;
small= big%small;
big=help;
}
while(small != 0);
return big;
}
static inline unsigned int lcm0(unsigned int i,unsigned int j)
{
return (i/hcd0(i,j)*j);
}
//element of a linked list, indices in a portable way, no bit shifts and endianity problems any more!
//note: nn is never compared with individual indices, so indexing from 1 as well as from 0 is possible
//it is actually not needed for the algorithms here, but may be useful for the
//user of this class to keep this piece of information along with the data
//when patient enough, make const_casts for piterators to have pbegin() const
template<class I>
struct indiv_index {
I i;
I j;
I k;
I l;
}
#ifdef __GNUC__
__attribute__((packed))
#endif
;
template<class I>
union packed_index {
I packed[4];
struct indiv_index<I> indiv;
}
#ifdef __GNUC__
__attribute__((packed))
#endif
;
template<class I, class T>
struct matel4
{
T elem;
matel4 *next;
union packed_index<I> index;
};
//should not be packed
template<class I, class T>
struct matel4stored
{
T elem;
union packed_index<I> index;
}
#ifdef __GNUC__
__attribute__((packed))
#endif
;
//later add symmetry of complex integrals
typedef enum {
undefined_symmetry=-1,
nosymmetry=0,
twoelectronrealmullikan=1, twoelectronrealmullikanAA=1,
twoelectronrealdirac=2,
T2ijab_aces=3,
trdm2AA=3,
antisymtwoelectronrealdirac=4, rdm2AA=4,
T2IjAb_aces=5, trdm2AB=5,
twoelectronrealmullikanAB=6,
T2ijab_unitary=7,
T2IjAb_unitary=8,
antisymtwoelectronrealdiracAB=9,rdm2AB=9,twoelectroncomplexmullikan_without_conjugation=9,
twoelectronrealmullikanreducedsymAA=10,
twoelectronrealmullikanreducedsymAB=11,
twoelectroncomplexmullikan=12,
} fourindexsymtype; //only permutation-nonequivalent elements are stored
// these should actually be static private members of the fourindex class, but leads to an ICE on gcc3.2
static const int fourindex_n_symmetrytypes=13;
static const int fourindex_permnumbers[fourindex_n_symmetrytypes]={1,8,8,4,8,1,4,8,2,2,4,2,4};
static const int fourindex_permutations[fourindex_n_symmetrytypes][9][5]=
{
{{0,1,2,3,1}}, //nosymmetry
{{0,1,2,3,1}, {1,0,2,3,1}, {0,1,3,2,1}, {1,0,3,2,1}, {2,3,0,1,1}, {3,2,0,1,1}, {2,3,1,0,1}, {3,2,1,0,1}}, //twoelectronrealmullikan
{{0,1,2,3,1},{2,1,0,3,1},{0,3,2,1,1},{2,3,0,1,1},{1,0,3,2,1},{3,0,1,2,1},{1,2,3,0,1},{3,2,1,0,1}}, //twoelectronrealdirac
{{0,1,2,3,1},{1,0,2,3,-1},{0,1,3,2,-1},{1,0,3,2,1}}, //T2ijab_aces
{{0,1,2,3,1},{1,0,2,3,-1},{0,1,3,2,-1},{1,0,3,2,1},{2,3,0,1,1},{3,2,0,1,-1},{2,3,1,0,-1},{3,2,1,0,1}}, //antisymtwoelectronrealdirac
{{0,1,2,3,1}}, //T2IjAb_aces is like nosymmetry but different index ranges
{{0,1,2,3,1},{1,0,2,3,1},{0,1,3,2,1},{1,0,3,2,1}}, //twoelectronrealmullikanAB
{{0,1,2,3,1},{1,0,2,3,-1},{0,1,3,2,-1},{1,0,3,2,1},{2,3,0,1,-1},{3,2,0,1,1},{2,3,1,0,1},{3,2,1,0,-1}}, //T2ijab_unitary (antiherm exponent)
{{0,1,2,3,1},{2,3,0,1,-1}}, //T2IjAb_unitary (antihermitian exponent)
{{0,1,2,3,1},{2,3,0,1,1}}, //antisymtwoelectronrealdiracAB
{{0,1,2,3,1},{2,3,0,1,1},{1,0,3,2,1},{3,2,1,0,1}}, //twoelectronrealmullikanreducedsymAA (e.g. unitary downfolded CC eff. integrals)
{{0,1,2,3,1},{1,0,3,2,1}}, //twoelectronrealmullikanreducedsymAB (e.g. unitary downfolded CC eff. integrals)
{{0,1,2,3,1},{2,3,0,1,1},{1,0,3,2,2},{3,2,1,0,2}}, //twoelectroncomplexmullikan ... 2 means complex conjugation
};
template <class I, class T>
void symmetry_faktor(const fourindexsymtype symmetry,const union packed_index<I> &index, T &elem)
{
switch(symmetry)
{
case twoelectronrealmullikanreducedsymAA:
if(index.indiv.i==index.indiv.j && index.indiv.k==index.indiv.l) elem*=.5;
if(index.indiv.i==index.indiv.k && index.indiv.j==index.indiv.l) elem*=.5;
break;
case twoelectronrealmullikanreducedsymAB:
if(index.indiv.i==index.indiv.j && index.indiv.k==index.indiv.l) elem*=.5;
break;
case antisymtwoelectronrealdirac:
case antisymtwoelectronrealdiracAB:
laerror("not implemented");
case twoelectronrealmullikan:
if(index.indiv.i==index.indiv.j) elem*=.5;
if(index.indiv.k==index.indiv.l) elem*=.5;
if(index.indiv.i==index.indiv.k && index.indiv.j==index.indiv.l
|| index.indiv.i==index.indiv.l && index.indiv.j==index.indiv.k ) elem*=.5;
break;
case twoelectronrealdirac:
if(index.indiv.i==index.indiv.k) elem*=.5;
if(index.indiv.j==index.indiv.l) elem*=.5;
if(index.indiv.i==index.indiv.j && index.indiv.k==index.indiv.l
|| index.indiv.k==index.indiv.j && index.indiv.i==index.indiv.l) elem*=.5;
break;
case T2ijab_aces: break; //result will automatically vanish due to generated antisymmetry; i!=a from principle
case T2IjAb_aces: break; //no actual symmetry
case nosymmetry: break;
default: laerror("illegal symmetry or symmetry-redundant scaling factor not implemented");
}
}
template <class I, class T>
class fourindex {
protected:
fourindexsymtype symmetry;
I nn;
int *count;
matel4<I,T> *list;
I terminator;
bool doscaling;
private:
void deletelist();
void copylist(const matel4<I,T> *l);
public:
//iterator
class iterator {
private:
matel4<I,T> *p;
public:
iterator() {};
~iterator() {};
iterator(matel4<I,T> *list): p(list) {};
bool operator==(const iterator &rhs) const {return p==rhs.p;}
bool operator!=(const iterator &rhs) const {return p!=rhs.p;}
iterator &operator++() {p=p->next; return *this;}
iterator operator++(int) {iterator q(p); p=p->next; return q;}
matel4<I,T> & operator*() {return *p;}
matel4<I,T> * operator->() {return p;}
const matel4<I,T> * operator->() const {return p;}
const matel4<I,T> & operator*() const {return *p;}
};
void setterminator(const I terminator0) {terminator=terminator0;}
I getterminator() const {return terminator;}
void setscaling(const bool doscaling0) {doscaling=doscaling0;}
iterator begin() const {return list;}
iterator end() const {return NULL;}
//permiterator ... iterates also over all permutations, with a possibly scaled matrix element for redundant results of the permutations
//it is assumed the original fourindex is the symmetry-reduced petite list, then the results of piterator contributions can be accumulated
//has to take into account the symmetry type of the fourindex
class piterator {
private:
fourindexsymtype symmetry;
matel4<I,T> *p;
matel4<I,T> my;
int permindex;
bool doscaling;
void setup(void) //make a copy of *p to my with scaled element and anti/permuted indices
{
if(symmetry==undefined_symmetry) laerror("fourindex symmetry has not been set");
if(!p) {permindex=0; memset(&my,0,sizeof(my)); return;}
for(int i=0; i<4; ++i)
my.index.packed[i] = p->index.packed[fourindex_permutations[symmetry][permindex][i]];
my.elem = p->elem * fourindex_permutations[symmetry][permindex][4];
//now treat the redundancy due to possibly equal indices by a scaling factor
//if the processing of individual term becomes very costly, an alternative would be to screen permutations yielding identical result
if(doscaling) symmetry_faktor(symmetry, p->index, my.elem);
};
public:
piterator() {};
piterator(matel4<I,T> *pp): symmetry(nosymmetry),p(pp),permindex(0),doscaling(true){};
~piterator() {};
piterator(const fourindex &x): symmetry(x.symmetry),p(x.list),permindex(0),doscaling(x.doscaling) {setup();};
piterator& operator++() {if(++permindex>=fourindex_permnumbers[symmetry]) {permindex=0; p=p->next;} setup(); return *this;}
const matel4<I,T> & operator*() const {return my;}
const matel4<I,T> * operator->() const {return &my;}
piterator operator++(int) {laerror("postincrement not possible on permute-iterator"); return *this;}
bool operator!=(const piterator &rhs) const {return p!=rhs.p;} //should only be used for comparison with pend()
bool end(void) {return !p;}
bool notend(void) {return p;}
};
piterator pbegin() const {return piterator(*this);}
piterator pend() const {return piterator(NULL);}//inefficient, use end() or notend() instead
//constructors etc.
inline fourindex() :symmetry(undefined_symmetry),nn(0),count(NULL),list(NULL),terminator(-1),doscaling(true) {};
inline fourindex(const I n, const fourindexsymtype symmetry0=undefined_symmetry, const I terminator0= -1, const bool doscaling0=true) :nn(n),count(new int(1)),list(NULL),symmetry(symmetry0),terminator(terminator0),doscaling(doscaling0) {};
fourindex(const fourindex &rhs); //copy constructor
inline int getcount() const {return count?*count:0;}
fourindex & operator=(const fourindex &rhs);
fourindex & operator+=(const fourindex &rhs);
void setsymmetry(fourindexsymtype s) {symmetry=s;}
fourindexsymtype getsymmetry() const {return symmetry;}
fourindex & join(fourindex &rhs); //more efficient +=, rhs will be emptied
inline ~fourindex();
inline matel4<I,T> *getlist() const {return list;}
inline I size() const {return nn;}
void resize(const I n);
void dealloc(void) {resize(0);}
void copyonwrite();
unsigned long length() const;
inline void add(const I i, const I j, const I k, const I l, const T elem)
{matel4<I,T> *ltmp= new matel4<I,T>; ltmp->next=list; list=ltmp; list->index.indiv.i=i;list->index.indiv.j=j;list->index.indiv.k=k;list->index.indiv.l=l; list->elem=elem;}
inline void add(const union packed_index<I> &index , const T elem)
{matel4<I,T> *ltmp= new matel4<I,T>; ltmp->next=list; list=ltmp; list->index=index; list->elem=elem;}
inline void add(const I (&index)[4], const T elem)
{matel4<I,T> *ltmp= new matel4<I,T>; ltmp->next=list; list=ltmp; memcpy(&list->index.packed, &index, sizeof(union packed_index<I>)); list->elem=elem;}
inline void add(const matel4<I,T> &rhs)
{matel4<I,T> *ltmp= new matel4<I,T>; ltmp->next=list; list=ltmp; memcpy(&list->index.packed, &rhs.index, sizeof(union packed_index<I>)); list->elem=rhs.elem;}
inline void add(const matel4stored<I,T> &rhs)
{matel4<I,T> *ltmp= new matel4<I,T>; ltmp->next=list; list=ltmp; memcpy(&list->index.packed, &rhs.index, sizeof(union packed_index<I>)); list->elem=rhs.elem;}
unsigned long put(int fd,bool withattr=true) const;
unsigned long get(int fd,bool withattr=true);
void fscanf(FILE *f); //C-style formatted IO
void fprintf(FILE *f, char *format) const;
void permuteme(const NRPerm<int> &p, const bool inverse=false)// index permutation
{
if(p.size()!=nn) laerror("inconsistent dimension in fourindex::permuteme");
copyonwrite();
matel4<I,T> *l=list;
NRPerm<int> pp; if(inverse) pp=p.inverse(); else pp=p;
while(l)
{
l->index.indiv.i = (I) pp[(int)l->index.indiv.i];
l->index.indiv.j = (I) pp[(int)l->index.indiv.j];
l->index.indiv.k = (I) pp[(int)l->index.indiv.k];
l->index.indiv.l = (I) pp[(int)l->index.indiv.l];
l=l->next;
}
}
void swap(fourindex &rhs) //more efficient swap than via tmp and constructors and operator=
{
I tmpnn=nn; nn=rhs.nn; rhs.nn=tmpnn;
I tmpterminator=terminator; terminator=rhs.terminator; rhs.terminator=tmpterminator;
int *tmpcount=count; count=rhs.count; rhs.count=tmpcount;
matel4<I,T> *tmplist=list; list=rhs.list; rhs.list=tmplist;
bool tmpdoscaling=doscaling; doscaling=rhs.doscaling; rhs.doscaling=tmpdoscaling;
fourindexsymtype tmpsymmetry=symmetry; symmetry=rhs.symmetry; rhs.symmetry=tmpsymmetry;
}
};
//and a class for accessing a disc-stored fourindex, taking care of permutational index symmetry
//O_DIRECT approach to avoid filling of the buffer cache when reading
//large file sequentially is implemented:
//the user of the class must open the file with O_DIRECT
//NOTE!!! it will not work on linux 2.4, where O_DIRECT requires filesize to be a multiple of the block; 2.6 kernel is necessary!!!
//it used to work on older 2.6 kernels, but now does not work again since there is restriction to 512-byte alignment
template <class I, class T>
class fourindex_ext {
private: //at the moment for simplicity forbid some operations, otherwise reference counting on the buffer has to be done
fourindex_ext();
fourindex_ext(const fourindex_ext &rhs);
fourindex_ext & operator=(const fourindex_ext &rhs);
protected:
matel4stored<I,T> *buffer0;
matel4stored<I,T> *buffer;
matel4stored<I,T> *current;
int fd;
unsigned int bufsize;
unsigned int nread;
fourindexsymtype symmetry;
I nn;
bool doscaling;
I terminator;
//methods
void tryread() const
{
const_cast<fourindex_ext<I,T> *>(this)->current=NULL;
errno=0;
//printf("read %d %llx %d\n",fd,buffer,bufsize*sizeof(matel4stored<I,T>));
ssize_t r=read(fd,buffer,bufsize*sizeof(matel4stored<I,T>));
if(r<0) {perror("read error"); laerror("read error in fourindex_ext (might be bug of O_DIRECT)");}
if(r%sizeof(matel4stored<I,T>)) laerror("read inconsistency in fourindex_ext");
const_cast<fourindex_ext<I,T> *>(this)->nread = r/sizeof(matel4stored<I,T>);
if(nread) const_cast<fourindex_ext<I,T> *>(this)->current=buffer;
}
void next() const {
if(current)
{
if( (unsigned int) (++ const_cast<fourindex_ext<I,T> *>(this)->current - buffer) >=nread) tryread();
}
}
bool eof() const {return !current;};
public:
void setterminator(const I terminator0) {terminator=terminator0;}
I getterminator() const {return terminator;}
void setscaling(const bool doscaling0) {doscaling=doscaling0;}
void resize(I n) {nn=n;}
fourindex_ext(const int file, const fourindexsymtype s=undefined_symmetry, const I n=0, const unsigned int b=1024, const I terminator0= -1, const bool doscaling0= true) :current(NULL),fd(file),nread(0),symmetry(s),nn(n)
{
struct statfs sfs;
struct stat64 sf;
if(fstat64(fd,&sf)) {perror("cannot fstat");laerror("I/O error");}
if(fstatfs(fd,&sfs)) {perror("cannot fstatfs");laerror("I/O error");}
const unsigned int pagesize=getpagesize();
//make bufsize*sizeof(matel4stored<I,T>) a multiple of fs block size and page size
bufsize=b*sizeof(matel4stored<I,T>);
bufsize=lcm0(bufsize,pagesize);
bufsize=lcm0(bufsize,sfs.f_bsize);
bufsize=lcm0(bufsize,sf.st_blksize);
buffer0 = new matel4stored<I,T>[(bufsize+pagesize)/sizeof(matel4stored<I,T>)+1]; //ensure alignment at page boundary
unsigned char *buf= (unsigned char *) buffer0;
buf= buf + pagesize - ((uint64_t)buf % pagesize);
buffer = (matel4stored<I,T> *) buf;
mlock(buf,bufsize); //ignore error when not root, hope we will not be paged out anyway
bufsize /= sizeof(matel4stored<I,T>);
terminator=terminator0;
doscaling=doscaling0;
}
~fourindex_ext() {if(buffer0) delete[] buffer0;}
void setsymmetry(fourindexsymtype s) {symmetry=s;};
fourindexsymtype getsymmetry() const {return symmetry;}
void rewind() const {if(0!=lseek64(fd,0L,SEEK_SET)) {perror("seek error"); laerror("cannot seek in fourindex_ext");} };
//file output
void put(const matel4stored<I,T> x)
{
if(!current) current=buffer;
*current++ = x;
if(current-buffer >= bufsize ) flush();
}
void put(I i, I j, I k, I l, const T &elem)
{
if(!current) current=buffer;
current->index.indiv.i=i;
current->index.indiv.j=j;
current->index.indiv.k=k;
current->index.indiv.l=l;
current->elem = elem;
++current;
if(current-buffer >= bufsize ) flush();
}
void flush()
{
if(current)
{
ssize_t r=write(fd,buffer,(current-buffer)*sizeof(matel4stored<I,T>));
if(r!=(current-buffer)*sizeof(matel4stored<I,T>)) laerror("write error in fourindex_ext");
}
current=NULL;
}
inline I size() const {return nn;}
//iterator and permute-iterator are both implemented as poiters to the original class, using private functions of this class
//this is possible, since one instance of this class can have only one active iterator at a time
//iterator
class iterator {
private:
const fourindex_ext *base;
public:
iterator() {};
iterator(const fourindex_ext *p): base(p) {};
~iterator() {};
bool operator!=(const iterator &rhs) const {return base!=rhs.base;} //should only be used for comparison with end()
iterator &operator++() {if(base) base->next(); if(base->eof()) base=NULL; return *this;}
iterator operator++(int) {laerror("postincrement not possible"); return *this;}
const matel4stored<I,T> * operator->() const {return base->current;}
const matel4stored<I,T> & operator*() const {return *base->current;}
bool notNULL() const {return base;}
};
iterator begin() const {rewind(); tryread(); if(!eof()) return this; else return NULL;}
iterator end() const {return iterator(NULL);}
//piterator ... iterate over all allowed permutations; conveniently expressed via the basic iterator which does the block-buffering
class piterator {
private:
fourindex_ext *base;
matel4<I,T> my;
int permindex;
typename fourindex_ext::iterator it;
//private methods
void setup(void) //make a copy of *it to my with scaled element and anti/permuted indices
{
if(base->symmetry==undefined_symmetry) laerror("fourindex symmetry has not been set");
if(!it.notNULL()) {permindex=0; memset(&my,0,sizeof(my)); return;} //we rely that end() is NULL
for(int i=0; i<4; ++i)
my.index.packed[i] = it->index.packed[fourindex_permutations[base->symmetry][permindex][i]];
my.elem = it->elem * fourindex_permutations[base->symmetry][permindex][4];
//redundancy due to possibly equal indices
//if the processing of individual term becomes very costly, an alternative would be to screen permutations yielding identical result
if(base->doscaling) symmetry_faktor(base->symmetry, it->index, my.elem);
};
public:
piterator() {};
piterator(fourindex_ext *p): base(p),permindex(0) {if(p) {it=p->begin(); setup();}};
piterator(fourindex_ext &x): base(&x),permindex(0) {it= x.begin(); setup();};
~piterator() {};
bool operator!=(const piterator &rhs) const {return base!=rhs.base;} //should only be used for comparison with end()
piterator &operator++() {if(++permindex>=fourindex_permnumbers[base->symmetry]) {permindex=0; ++it;} if(it.notNULL()) setup(); else base=NULL; return *this;}
piterator operator++(int) {laerror("postincrement not possible"); return *this;}
const matel4<I,T> * operator->() const {return &my;}
const matel4<I,T> & operator*() const {return my;}
bool end(void) {return !base;}
bool notend(void) {return base;}
};
piterator pbegin() {return piterator(*this);}
piterator pend() const {return piterator(NULL);} //inefficient, use end() or notend() instead
};
/////////////////////////////implementations///////////////////////////////////
template <class I,class T>
unsigned long fourindex<I,T>::put(int fd, bool withattr) const
{
unsigned long n=0;
matel4<I,T> *l=list;
matel4stored<I,T> buf;
if(withattr)
{
union {fourindexsymtype sym; I n; T padding;} u;
u.sym=symmetry;
if(sizeof(u)!=write(fd,&u,sizeof(u))) laerror("write error in fourindex::put");
u.n=nn;
if(sizeof(u)!=write(fd,&u,sizeof(u))) laerror("write error in fourindex::put");
}
while(l)
{
++n;
buf.elem= l->elem;
buf.index= l->index;
if(sizeof(buf)!=write(fd,&buf,sizeof(buf))) laerror("write error in fourindex::put");
l=l->next;
}
return n;
}
template <class I,class T>
unsigned long fourindex<I,T>::get(int fd,bool withattr)
{
unsigned long n=0;
matel4stored<I,T> buf;
if(withattr)
{
union {fourindexsymtype sym; I n; T padding;} u;
if(sizeof(u)!=read(fd,&u,sizeof(u))) laerror("read inconsistency in fourindex::put");
symmetry=u.sym;
if(sizeof(u)!=read(fd,&u,sizeof(u))) laerror("read inconsistency in fourindex::put");
nn=u.n;
}
while(sizeof(buf)==read(fd,&buf,sizeof(buf))) {++n; add(buf.index,buf.elem);}
return n;
}
//destructor
template <class I,class T>
fourindex<I,T>::~fourindex()
{
if(!count) return;
if(--(*count)<=0)
{
deletelist();
delete count;
}
}
//copy constructor (sort arrays are not going to be copied)
template <class I, class T>
fourindex<I,T>::fourindex(const fourindex<I,T> &rhs)
{
#ifdef debug
if(! &rhs) laerror("fourindex copy constructor with NULL argument");
#endif
nn=rhs.nn;
if(rhs.list&&!rhs.count) laerror("some inconsistency in fourindex contructors or assignments");
list=rhs.list;
if(list) {count=rhs.count; (*count)++;} else count=new int(1); //make the matrix defined, but empty and not shared
terminator=rhs.terminator;
doscaling=rhs.doscaling;
}
//assignment operator
template <class I, class T>
fourindex<I,T> & fourindex<I,T>::operator=(const fourindex<I,T> &rhs)
{
if (this != &rhs)
{
if(count)
if(--(*count) ==0) {deletelist(); delete count;} // old stuff obsolete
list=rhs.list;
nn=rhs.nn;
terminator=rhs.terminator;
doscaling=rhs.doscaling;
if(list) count=rhs.count; else count= new int(0); //make the matrix defined, but empty and not shared, count will be incremented below
if(count) (*count)++;
}
return *this;
}
template <class I, class T>
fourindex<I,T> & fourindex<I,T>::operator+=(const fourindex<I,T> &rhs)
{
if(nn!=rhs.nn) laerror("incompatible dimensions for +=");
if(!count) {count=new int; *count=1; list=NULL;}
else copyonwrite();
register matel4<I,T> *l=rhs.list;
while(l)
{
add( l->index,l->elem);
l=l->next;
}
return *this;
}
template <class I, class T>
fourindex<I,T> & fourindex<I,T>::join(fourindex<I,T> &rhs)
{
if(nn!=rhs.nn) laerror("incompatible dimensions for join");
if(*rhs.count!=1) laerror("shared rhs in join()");
if(!count) {count=new int; *count=1; list=NULL;}
else copyonwrite();
matel4<I,T> **last=&list;
while(*last) last= &((*last)->next);
*last=rhs.list;
rhs.list=NULL;
return *this;
}
template <class I, class T>
void fourindex<I,T>::resize(const I n)
{
if(n<=0 ) laerror("illegal fourindex dimension");
if(count)
{
if(*count > 1) {(*count)--; count=NULL; list=NULL;} //detach from previous
else if(*count==1) deletelist();
}
nn=n;
count=new int(1); //empty but defined matrix
list=NULL;
}
template <class I, class T>
void fourindex<I,T>::deletelist()
{
if(*count >1) laerror("trying to delete shared list");
matel4<I,T> *l=list;
while(l)
{
matel4<I,T> *ltmp=l;
l=l->next;
delete ltmp;
}
list=NULL;
delete count;
count=NULL;
}
template <class I, class T>
void fourindex<I,T>::copylist(const matel4<I,T> *l)
{
list=NULL;
while(l)
{
add(l->index,l->elem);
l=l->next;
}
}
template <class I, class T>
void fourindex<I,T>::copyonwrite()
{
if(!count) laerror("probably an assignment to undefined fourindex");
if(*count > 1)
{
(*count)--;
count = new int; *count=1;
if(!list) laerror("empty list with count>1");
copylist(list);
}
}
template <class I, class T>
unsigned long fourindex<I,T>::length() const
{
unsigned long n=0;
matel4<I,T> *l=list;
while(l)
{
++n;
l=l->next;
}
return n;
}
template <class I, class T>
std::ostream& operator<<(std::ostream &s, const fourindex_ext<I,T> &x)
{
int n;
n=x.size();
s << n << '\n';
typename fourindex_ext<I,T>::iterator it=x.begin();
while(it!=x.end())
{
s << (typename LA_traits_io<I>::IOtype)it->index.indiv.i << ' ' << (typename LA_traits_io<I>::IOtype)it->index.indiv.j<< ' ' <<(typename LA_traits_io<I>::IOtype)it->index.indiv.k << ' ' << (typename LA_traits_io<I>::IOtype)it->index.indiv.l << ' ' << (typename LA_traits_io<T>::IOtype) it->elem << '\n';
++it;
}
s << (typename LA_traits_io<I>::IOtype) x.getterminator() << ' ' << (typename LA_traits_io<I>::IOtype)x.getterminator() << ' ' <<(typename LA_traits_io<I>::IOtype)x.getterminator() << ' ' << (typename LA_traits_io<I>::IOtype)x.getterminator() << ' ' << (typename LA_traits_io<T>::IOtype) 0 << '\n';
return s;
}
template <class I, class T>
std::ostream& operator<<(std::ostream &s, const fourindex<I,T> &x)
{
int n;
n=x.size();
s << n << '\n';
typename fourindex<I,T>::iterator it=x.begin(),end=x.end();
while(it!=end)
{
s << (typename LA_traits_io<I>::IOtype)it->index.indiv.i << ' ' << (typename LA_traits_io<I>::IOtype)it->index.indiv.j<< ' ' <<(typename LA_traits_io<I>::IOtype)it->index.indiv.k << ' ' << (typename LA_traits_io<I>::IOtype)it->index.indiv.l << ' ' << (typename LA_traits_io<T>::IOtype) it->elem << '\n';
++it;
}
s << (typename LA_traits_io<I>::IOtype)x.getterminator() << ' ' << (typename LA_traits_io<I>::IOtype)x.getterminator() << ' ' <<(typename LA_traits_io<I>::IOtype)x.getterminator() << ' ' << (typename LA_traits_io<I>::IOtype)x.getterminator() << ' ' << (typename LA_traits_io<T>::IOtype) 0 << '\n';
return s;
}
template <class I, class T>
std::istream& operator>>(std::istream &s, fourindex<I,T> &x)
{
typename LA_traits_io<I>::IOtype i,j,k,l;
typename LA_traits_io<T>::IOtype elem;
int n;
s >> n ;
x.resize(n);
s >> i >> j >>k >>l;
while(i!= (typename LA_traits_io<I>::IOtype)x.getterminator() && j!= (typename LA_traits_io<I>::IOtype)x.getterminator() && k != (typename LA_traits_io<I>::IOtype)x.getterminator() && l!= (typename LA_traits_io<I>::IOtype)x.getterminator())
{
s>>elem;
x.add((I)i,(I)j,(I)k,(I)l,(T)elem);
s >> i >> j >>k >>l;
}
return s;
}
template <class I, class T>
std::istream& operator>>(std::istream &s, fourindex_ext<I,T> &x)
{
int n;
s >> n;
x.resize(n);
typename LA_traits_io<I>::IOtype i,j,k,l;
typename LA_traits_io<T>::IOtype elem;
s >> i >> j >>k >>l;
while(i!= (typename LA_traits_io<I>::IOtype)x.getterminator() && j!= (typename LA_traits_io<I>::IOtype)x.getterminator() && k != (typename LA_traits_io<I>::IOtype)x.getterminator() && l!= (typename LA_traits_io<I>::IOtype)x.getterminator())
{
s>>elem;
x.put((I)i,(I)j,(I)k,(I)l,(T)elem);
s >> i >> j >>k >>l;
}
x.flush();
return s;
}
/////////////////////densely stored fourindex///////////////////////////////////
//not all symmetry cases implemented yet, but a general template declaration used
//we use a general template forward declaration, but then it has to be done differently for (almost) each case
//by means of partial template specialization
//note - loops for the twoelectronrealmullikan integral to be unique and in canonical order
// i=1..n, j=1..i, k=1..i, l=1..(i==k?j:k)
//general template declaration
template<fourindexsymtype S, class T, class DUMMY> class fourindex_dense;
//traits class
template<fourindexsymtype S, class T, class DUMMY>
struct LA_traits<fourindex_dense<S,T,DUMMY> > {
typedef T elementtype;
typedef typename LA_traits<T>::normtype normtype;
};
//make it as a derived class in order to be able to use it in a base class context - "supermatrix" operations
//note - loops for the twoelectronrealmullikanAB integral to be unique and in canonical order
// i=1..n, j=1..i, k=1..n, l=1..k
template<class T, class I>
class fourindex_dense<twoelectronrealmullikanAB,T,I> : public NRMat<T> {
public:
fourindex_dense(): NRMat<T>() {};
explicit fourindex_dense(const int n): NRMat<T>(n*(n+1)/2,n*(n+1)/2) {};
fourindex_dense(const NRMat<T> &rhs): NRMat<T>(rhs) {}; //be able to convert the parent class transparently to this
fourindex_dense(const T &a, const int n): NRMat<T>(a,n*(n+1)/2,n*(n+1)/2) {};
fourindex_dense(const T *a, const int n): NRMat<T>(a,n*(n+1)/2,n*(n+1)/2) {};
//and also construct it from sparse and externally stored fourindex classes
//it seems not possible to nest template<class I> just for the two constructors
fourindex_dense(const fourindex<I,T> &rhs);
fourindex_dense(const fourindex_ext<I,T> &rhs);
T& operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l);
const T& operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l) const;
void resize(const int n) {(*this).NRMat<T>::resize(n*(n+1)/2,n*(n+1)/2);};
void putext(int f, T thr=1e-15);
int nbas() const {return (int)std::sqrt(2*(*this).nrows());};
};
template<class T, class I>
void fourindex_dense<twoelectronrealmullikanAB,T,I>::putext(int f, T thr)
{
T y;
for(int i=1; i<=nbas(); ++i) for(int j=1; j<=i; ++j)
for(int k=1; k<=nbas(); ++k) for(int l=1; l<=k; ++l)
{
y=(*this)(i,j,k,l);
if(abs(y)>thr)
{
matel4stored<I,T> x;
x.elem= y;
x.index.indiv.i=i;
x.index.indiv.j=j;
x.index.indiv.k=k;
x.index.indiv.l=l;
if(sizeof(matel4stored<I,T>) != write(f,&x,sizeof(matel4stored<I,T>)) )
laerror("write error in putext");
}
}
}
template<class T, class I>
fourindex_dense<twoelectronrealmullikanAB,T,I>::fourindex_dense(const fourindex<I,T> &rhs) : NRMat<T>((T)0,rhs.size()*(rhs.size()+1)/2,rhs.size()*(rhs.size()+1)/2)
{
if(rhs.getsymmetry() != twoelectronrealmullikanAB ) laerror("fourindex_dense symmetry mismatch");
typename fourindex<I,T>::iterator p;
#ifdef DEBUG
unsigned int IJ = SMat_index_1(p->index.indiv.i,p->index.indiv.j);
unsigned int KL = SMat_index_1(p->index.indiv.k,p->index.indiv.l);
if (IJ<0 || IJ>=(unsigned int)NRMat<T>::nn || KL<0 || KL>=(unsigned int)NRMat<T>::mm) laerror("fourindex_dense index out of range in constructor");
#endif
for(p=rhs.begin(); p!= rhs.end(); ++p) (*this)(p->index.indiv.i,p->index.indiv.j,p->index.indiv.k,p->index.indiv.l) = p->elem;
}
template<class T, class I>
fourindex_dense<twoelectronrealmullikanAB,T,I>::fourindex_dense(const fourindex_ext<I,T> &rhs) : NRMat<T>((T)0,rhs.size()*(rhs.size()+1)/2,rhs.size()*(rhs.size()+1)/2)
{
if(rhs.getsymmetry() != twoelectronrealmullikanAB ) laerror("fourindex_dense symmetry mismatch");
typename fourindex_ext<I,T>::iterator p;
for(p=rhs.begin(); p!= rhs.end(); ++p)
{
#ifdef DEBUG
unsigned int IJ = SMat_index_1(p->index.indiv.i,p->index.indiv.j);
unsigned int KL = SMat_index_1(p->index.indiv.k,p->index.indiv.l);
if (IJ<0 || IJ>=(unsigned int)NRMat<T>::nn || KL<0 || KL>=(unsigned int)NRMat<T>::mm) laerror("fourindex_dense index out of range in constructor");
#endif
(*this)(p->index.indiv.i,p->index.indiv.j ,p->index.indiv.k,p->index.indiv.l) = p->elem;
}
}
template<class T, class DUMMY>
T& fourindex_dense<twoelectronrealmullikanAB,T,DUMMY>::operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l)
{
int I = SMat_index_1(i,j);
int J = SMat_index_1(k,l);
//I,J act as indices of a NRmat
#ifdef DEBUG
if (*NRMat<T>::count != 1) laerror("lval (i,j,k,l) with count > 1 in fourindex_dense");
if (I<0 || I>=NRMat<T>::nn || J<0 || J>=NRMat<T>::mm) laerror("fourindex_dense index out of range");
if (!NRMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
return NRMat<T>::operator()(I,J);
}
template<class T, class DUMMY>
const T& fourindex_dense<twoelectronrealmullikanAB,T,DUMMY>::operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l) const
{
int I = SMat_index_1(i,j);
int J = SMat_index_1(k,l);
//I,J act as indices of a NRSmat
#ifdef DEBUG
if (I<0 || I>=NRMat<T>::nn || J<0 || J>=NRMat<T>::mm) laerror("fourindex_dense index out of range");
if (!NRMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
return NRMat<T>::operator()(I,J);
}
////////////////////
template<class T, class I>
class fourindex_dense<twoelectronrealmullikan,T,I> : public NRSMat<T> {
public:
fourindex_dense(): NRSMat<T>() {};
explicit fourindex_dense(const int n): NRSMat<T>(n*(n+1)/2) {};
fourindex_dense(const NRSMat<T> &rhs): NRSMat<T>(rhs) {}; //be able to convert the parent class transparently to this
fourindex_dense(const T &a, const int n): NRSMat<T>(a,n*(n+1)/2) {};
fourindex_dense(const T *a, const int n): NRSMat<T>(a,n*(n+1)/2) {};
//and also construct it from sparse and externally stored fourindex classes
//it seems not possible to nest template<class I> just for the two constructors
fourindex_dense(const fourindex<I,T> &rhs);
fourindex_dense(const fourindex_ext<I,T> &rhs);
T& operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l);
const T& operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l) const;
void resize(const int n) {(*this).NRSMat<T>::resize(n*(n+1)/2);};
void putext(int f, T thr=1e-15);
int nbas() const {return (int)std::sqrt(2*(*this).nrows());};
};
template<class T, class I>
void fourindex_dense<twoelectronrealmullikan,T,I>::putext(int f, T thr)
{
T y;
for(int i=1; i<=nbas(); ++i) for(int j=1; j<=i; ++j)
for(int k=1; k<=i; ++k) for(int l=1; l<=(i==k?j:k); ++l)
{
y=(*this)(i,j,k,l);
if(abs(y) > thr)
{
matel4stored<I,T> x;
x.elem= y;
x.index.indiv.i=i;
x.index.indiv.j=j;
x.index.indiv.k=k;
x.index.indiv.l=l;
if(sizeof(matel4stored<I,T>) != write(f,&x,sizeof(matel4stored<I,T>)) )
laerror("write error in putext");
}
}
}
template<class T, class I>
fourindex_dense<twoelectronrealmullikan,T,I>::fourindex_dense(const fourindex<I,T> &rhs) : NRSMat<T>((T)0,rhs.size()*(rhs.size()+1)/2)
{
if(rhs.getsymmetry() != twoelectronrealmullikan ) laerror("fourindex_dense symmetry mismatch");
typename fourindex<I,T>::iterator p;
#ifdef DEBUG
unsigned int IJ = SMat_index_1(p->index.indiv.i,p->index.indiv.j);
unsigned int KL = SMat_index_1(p->index.indiv.k,p->index.indiv.l);
if (IJ<0 || IJ>=(unsigned int)NRSMat<T>::nn || KL<0 || KL>=(unsigned int)NRSMat<T>::nn) laerror("fourindex_dense index out of range in constructor");
#endif
for(p=rhs.begin(); p!= rhs.end(); ++p) (*this)(p->index.indiv.i,p->index.indiv.j,p->index.indiv.k,p->index.indiv.l) = p->elem;
}
template<class T, class I>
fourindex_dense<twoelectronrealmullikan,T,I>::fourindex_dense(const fourindex_ext<I,T> &rhs) : NRSMat<T>((T)0,rhs.size()*(rhs.size()+1)/2)
{
if(rhs.getsymmetry() != twoelectronrealmullikan ) laerror("fourindex_dense symmetry mismatch");
typename fourindex_ext<I,T>::iterator p;
for(p=rhs.begin(); p!= rhs.end(); ++p)
{
#ifdef DEBUG
unsigned int IJ = SMat_index_1(p->index.indiv.i,p->index.indiv.j);
unsigned int KL = SMat_index_1(p->index.indiv.k,p->index.indiv.l);
if (IJ<0 || IJ>=(unsigned int)NRSMat<T>::nn || KL<0 || KL>=(unsigned int)NRSMat<T>::nn) laerror("fourindex_dense index out of range in constructor");
#endif
(*this)(p->index.indiv.i,p->index.indiv.j ,p->index.indiv.k,p->index.indiv.l) = p->elem;
}
}
template<class T, class DUMMY>
T& fourindex_dense<twoelectronrealmullikan,T,DUMMY>::operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l)
{
int I = SMat_index_1(i,j);
int J = SMat_index_1(k,l);
//I,J act as indices of a NRSmat
#ifdef DEBUG
if (*NRSMat<T>::count != 1) laerror("lval (i,j,k,l) with count > 1 in fourindex_dense");
if (I<0 || I>=NRSMat<T>::nn || J<0 || J>=NRSMat<T>::nn) laerror("fourindex_dense index out of range");
if (!NRSMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
return NRSMat<T>::v[SMat_index(I,J)];
}
template<class T, class DUMMY>
const T& fourindex_dense<twoelectronrealmullikan,T,DUMMY>::operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l) const
{
int I = SMat_index_1(i,j);
int J = SMat_index_1(k,l);
//I,J act as indices of a NRSmat
#ifdef DEBUG
if (I<0 || I>=NRSMat<T>::nn || J<0 || J>=NRSMat<T>::nn) laerror("fourindex_dense index out of range");
if (!NRSMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
return NRSMat<T>::v[SMat_index(I,J)];
}
template<class T, class I>
class fourindex_dense<nosymmetry,T,I> : public NRMat<T> {
protected:
unsigned int nn;
friend class explicit_t2;
public:
fourindex_dense(): NRMat<T>() {nn=0;};
void resize(const int nnn) {nn=nnn; (*this).NRMat<T>::resize(nn*nn,nn*nn);};
explicit fourindex_dense(const int nnn): NRMat<T>(nnn*nnn,nnn*nnn) {nn=nnn;};
inline T& operator() (unsigned int i, unsigned int j, unsigned int a, unsigned int b)
{
#ifdef DEBUG
if(i<1||i>nn ||j<1||j>nn|| a<1||a>nn||b<1||b>nn) laerror("nosymmetry fourindex out of range");
if (!NRMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
return (*this).NRMat<T>::operator() ((j-1)*nn+i-1,(b-1)*nn+a-1);
}
inline const T& operator() (unsigned int i, unsigned int j, unsigned int a, unsigned int b) const
{
#ifdef DEBUG
if(i<1||i>nn ||j<1||j>nn|| a<1||a>nn||b<1||b>nn) laerror("nosymmetry fourindex out of range");
if (!NRMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
return (*this).NRMat<T>::operator() ((j-1)*nn+i-1,(b-1)*nn+a-1);
}
void print(std::ostream &out) const
{
unsigned int i,j,a,b;
for(i=1; i<=nn; ++i) for(j=1; j<=nn; ++j) for(a=1; a<=nn; ++a) for(b=1; b<=nn; ++b) out << i<<" "<<j<<" "<<a<<" "<<b<<" "<<(*this)(i,j,a,b)<<std::endl;
}
};
//access to spin-blocks of T2 amplitudes in aces storage order
//both occupied and virtual indices start from 1
template<class T, class I>
class fourindex_dense<T2IjAb_aces,T,I> : public NRMat<T> {
protected:
unsigned int noca,nocb,nvra,nvrb;
friend class explicit_t2;
public:
fourindex_dense(): NRMat<T>() {noca=nocb=nvra=nvrb=0;};
void resize(const int nocca, const int noccb, const int nvrta, const int nvrtb) {noca=nocca; nocb=noccb; nvra=nvrta; nvrb=nvrtb; (*this).NRMat<T>::resize(nocca*noccb,nvrta*nvrtb);};
explicit fourindex_dense(const int nocca, const int noccb, const int nvrta, const int nvrtb): NRMat<T>(nocca*noccb,nvrta*nvrtb) {noca=nocca; nocb=noccb; nvra=nvrta; nvrb=nvrtb;};
//here i,a are alpha j,b beta
inline T& operator() (unsigned int i, unsigned int j, unsigned int a, unsigned int b)
{
#ifdef DEBUG
if(i<1||i>noca ||j<1||j>nocb|| a<1||a>nvra||b<1||b>nvrb) laerror("T2IjAb_aces fourindex out of range");
if (!NRMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
return (*this).NRMat<T>::operator() ((j-1)*noca+i-1,(b-1)*nvra+a-1);
}
inline const T& operator() (unsigned int i, unsigned int j, unsigned int a, unsigned int b) const
{
#ifdef DEBUG
if(i<1||i>noca ||j<1||j>nocb|| a<1||a>nvra||b<1||b>nvrb) laerror("T2IjAb_aces fourindex out of range");
if (!NRMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
return (*this).NRMat<T>::operator() ((j-1)*noca+i-1,(b-1)*nvra+a-1);
}
void print(std::ostream &out) const
{
unsigned int i,j,a,b;
for(i=1; i<=noca; ++i) for(j=1; j<=nocb; ++j) for(a=1; a<=nvra; ++a) for(b=1; b<=nvrb; ++b) out << i<<" "<<j<<" "<<a<<" "<<b<<" "<<(*this)(i,j,a,b)<<std::endl;
}
};
template<class T, class I>
class fourindex_dense<antisymtwoelectronrealdiracAB,T,I> : public NRSMat<T> {
protected:
unsigned int nbas;
friend class explicit_t2;
public:
fourindex_dense(): NRSMat<T>() {nbas=0;};
void resize(const int n) {nbas=n; (*this).NRSMat<T>::resize(nbas*nbas);};
explicit fourindex_dense(const int n): NRSMat<T>(n*n) {nbas=n;};
//here i,a are alpha j,b beta
inline T& operator() (unsigned int i, unsigned int j, unsigned int a, unsigned int b)
{
#ifdef DEBUG
if(i<1||i>nbas ||j<1||j>nbas|| a<1||a>nbas||b<1||b>nbas) laerror("antisymtwoelectronrealdiracAB fourindex out of range");
if (!NRSMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
return (*this).NRSMat<T>::operator() ((j-1)*nbas+i-1,(b-1)*nbas+a-1);
}
inline const T& operator() (unsigned int i, unsigned int j, unsigned int a, unsigned int b) const
{
#ifdef DEBUG
if(i<1||i>nbas ||j<1||j>nbas|| a<1||a>nbas||b<1||b>nbas) laerror("antisymtwoelectronrealdiracAB fourindex out of range");
if (!NRSMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
return (*this).NRSMat<T>::operator() ((j-1)*nbas+i-1,(b-1)*nbas+a-1);
}
void print(std::ostream &out) const
{
unsigned int i,j,a,b;
for(i=1; i<=nbas; ++i) for(j=1; j<=nbas; ++j)
for(a=1; a<=i; ++a) for(b=1; b<= (a<i?nbas:j); ++b)
out << i<<" "<<j<<" "<<a<<" "<<b<<" "<<(*this)(i,j,a,b)<<std::endl;
}
};
template<class T, class I>
class fourindex_dense<T2ijab_aces,T,I> : public NRMat<T> {
protected:
unsigned int nocc,nvrt,ntri;
friend class explicit_t2;
public:
fourindex_dense(): NRMat<T>() {nocc=nvrt=ntri=0;};
explicit fourindex_dense(const int noc, const int nvr): NRMat<T>(noc*(noc-1)/2,nvr*(nvr-1)/2) {nocc=noc; nvrt=nvr; ntri=nvr*(nvr-1)/2;};
void resize(const int noc, const int nvr) {(*this).NRMat<T>::resize(noc*(noc-1)/2,nvr*(nvr-1)/2); nocc=noc; nvrt=nvr; ntri=nvr*(nvr-1)/2;};
//we cannot return reference due to the possible sign change
//stored values are for i>j a>b
inline T operator() (unsigned int i, unsigned int j, unsigned int a, unsigned int b) const
{
#ifdef DEBUG
if(i<1||i>nocc ||j<1||j>nocc|| a<1||a>nvrt||b<1||b>nvrt) laerror("T2ijab_aces fourindex out of range");
if (!NRMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
int minus=0;
if(i==j||a==b) return (T)0; //important, needed
if(i<j) {minus++; unsigned int t=i; i=j; j=t;}
if(a<b) {minus++; unsigned int t=a; a=b; b=t;}
T val=(*this).NRMat<T>::operator() ((i-2)*(i-1)/2+j-1, (a-2)*(a-1)/2+b-1);
return (minus&1)? -val:val;
}
inline void set(unsigned int i, unsigned int j, unsigned int a, unsigned int b, T elem)
{
#ifdef DEBUG
if(i<1||i>nocc ||j<1||j>nocc|| a<1||a>nvrt||b<1||b>nvrt) laerror("T2ijab_aces fourindex out of range");
if (!NRMat<T>::v) laerror("access to unallocated fourindex_dense");
if(i==j||a==b && elem) laerror("antisymmetry violation in fourindex_dense<T2ijab_aces>");
#endif
int minus=0;
if(i<j) {minus++; unsigned int t=i; i=j; j=t;}
if(a<b) {minus++; unsigned int t=a; a=b; b=t;}
(*this).NRMat<T>::operator() ((i-2)*(i-1)/2+j-1, (a-2)*(a-1)/2+b-1) = minus? -elem : elem;
}
inline void add(unsigned int i, unsigned int j, unsigned int a, unsigned int b, T elem)
{
#ifdef DEBUG
if(i<1||i>nocc ||j<1||j>nocc|| a<1||a>nvrt||b<1||b>nvrt) laerror("T2ijab_aces fourindex out of range");
if (!NRMat<T>::v) laerror("access to unallocated fourindex_dense");
if(i==j||a==b && elem) laerror("antisymmetry violation in fourindex_dense<T2ijab_aces>");
#endif
int minus=0;
if(i<j) {minus++; unsigned int t=i; i=j; j=t;}
if(a<b) {minus++; unsigned int t=a; a=b; b=t;}
(*this).NRMat<T>::operator() ((i-2)*(i-1)/2+j-1, (a-2)*(a-1)/2+b-1) += minus? -elem : elem;
}
void print(std::ostream &out) const
{
unsigned int i,j,a,b;
for(i=1; i<=nocc; ++i) for(j=1; j<i; ++j) for(a=1; a<=nvrt; ++a) for(b=1; b<a; ++b) out << i<<" "<<j<<" "<<a<<" "<<b<<" "<<(*this)(i,j,a,b)<<std::endl;
}
};
//compact in-core storage of antisymmetrized two-electron integrals
template<class T, class I>
class fourindex_dense<antisymtwoelectronrealdirac,T,I> : public NRSMat<T> {
private:
int nbas;
public:
fourindex_dense(): NRSMat<T>() {};
explicit fourindex_dense(const int n): nbas(n), NRSMat<T>(n*(n-1)/2) {};
fourindex_dense(const T &a, const int n): nbas(n), NRSMat<T>(a,n*(n-1)/2) {};
fourindex_dense(const T *a, const int n): nbas(n), NRSMat<T>(a,n*(n-1)/2) {};
//and also construct it from sparse and externally stored fourindex classes
//it seems not possible to nest template<class I> just for the two constructors
fourindex_dense(const fourindex<I,T> &rhs);
fourindex_dense(const fourindex_ext<I,T> &rhs);
void set(unsigned int i, unsigned int j, unsigned int k, unsigned int l, T elem);
void add(unsigned int i, unsigned int j, unsigned int k, unsigned int l, T elem);
void add_unique(unsigned int i, unsigned int j, unsigned int k, unsigned int l, T elem);
const T operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l) const;
void resize(const int n) {nbas=n; (*this).NRSMat<T>::resize(n*(n-1)/2);};
void print(std::ostream &out) const
{
unsigned int i,j,k,l;
for(i=1; i<=nbas; ++i)
for(k=1;k<i; ++k)
for(j=1; j<=i; ++j)
for(l=1; l<j && (j==i ? l<=k : 1); ++l)
std::cout << i<<" "<<k<<" "<<j<<" "<<l<<" "<<(*this)(i,k,j,l)<<std::endl;
}
};
//WARNING: assignment by regular pointer not possible due to the sign tracking - returns const value to prevent it, use set() for assignment
//therefore also operator() cannot be T& but T only - no legal lvalue
template<class T, class DUMMY>
const T fourindex_dense<antisymtwoelectronrealdirac,T,DUMMY>::operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l) const
{
int I = ASMat_index_1(i,j);
int J = ASMat_index_1(k,l);
if (I<0 || J<0) return 0.;
int sign=1;
if(i<j) sign = -sign;
if(k<l) sign = -sign;
#ifdef DEBUG
if (I>=(unsigned int)NRSMat<T>::nn || J>=(unsigned int)NRSMat<T>::nn) laerror("index out of range");
if (!NRSMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
return sign==1? NRSMat<T>::v[SMat_index(I,J)] : -NRSMat<T>::v[SMat_index(I,J)];
}
template<class T, class DUMMY>
void fourindex_dense<antisymtwoelectronrealdirac,T,DUMMY>::set(unsigned int i, unsigned int j, unsigned int k, unsigned int l, T elem)
{
if(i<j) elem = -elem;
if(k<l) elem = -elem;
int I = ASMat_index_1(i,j);
int J = ASMat_index_1(k,l);
if (I<0 || J<0) laerror("assignment to nonexisting element");
#ifdef DEBUG
if (I>=NRSMat<T>::nn || J>=NRSMat<T>::nn) laerror("index out of range");
if (!NRSMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
NRSMat<T>::v[SMat_index(I,J)] = elem;
}
template<class T, class DUMMY>
void fourindex_dense<antisymtwoelectronrealdirac,T,DUMMY>::add(unsigned int i, unsigned int j, unsigned int k, unsigned int l, T elem)
{
if(i<j) elem = -elem;
if(k<l) elem = -elem;
int I = ASMat_index_1(i,j);
int J = ASMat_index_1(k,l);
if (I<0 || J<0) laerror("assignment to nonexisting element");
#ifdef DEBUG
if (I>=NRSMat<T>::nn || J>=NRSMat<T>::nn) laerror("index out of range");
if (!NRSMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
NRSMat<T>::v[SMat_index(I,J)] += elem;
}
template<class T, class DUMMY>
void fourindex_dense<antisymtwoelectronrealdirac,T,DUMMY>::add_unique(unsigned int i, unsigned int j, unsigned int k, unsigned int l, T elem)
{
if(i<=j || k<=l) return;
int I = ASMat_index_1(i,j);
int J = ASMat_index_1(k,l);
if (I<0 || J<0 || I<J) return;
NRSMat<T>::v[SMat_index(I,J)] += elem;
}
template<class T, class I>
fourindex_dense<antisymtwoelectronrealdirac,T,I>::fourindex_dense(const fourindex<I,T> &rhs) : nbas(rhs.size()), NRSMat<T>((T)0,rhs.size()*(rhs.size()-1)/2)
{
if(rhs.getsymmetry() != twoelectronrealmullikan ) laerror("fourindex_dense symmetry mismatch");
typename fourindex_ext<I,T>::piterator p; //we have to run over equivalents in non-canonical order to build the antisymmetrization properly; it could be done less elegantly but more efficiently moving the if's to outer parts of the piterator loop, if needed
for(p= const_cast<fourindex_ext<I,T> *>(&rhs)->pbegin(); p.notend(); ++p)
{
I i=p->index.indiv.i;
I j=p->index.indiv.j;
I k=p->index.indiv.k;
I l=p->index.indiv.l;
add_unique(i,k,j,l,p->elem);
add_unique(i,k,l,j,-p->elem);
}
}
template<class T, class I>
fourindex_dense<antisymtwoelectronrealdirac,T,I>::fourindex_dense(const fourindex_ext<I,T> &rhs) : nbas(rhs.size()), NRSMat<T>((T)0,rhs.size()*(rhs.size()-1)/2)
{
if(rhs.getsymmetry() != twoelectronrealmullikan ) laerror("fourindex_dense symmetry mismatch");
typename fourindex_ext<I,T>::piterator p; //we have to run over equivalents in non-canonical order to build the antisymmetrization properly; it could be done less elegantly but more efficiently moving the if's to outer parts of the piterator loop, if needed
for(p= const_cast<fourindex_ext<I,T> *>(&rhs)->pbegin(); p.notend(); ++p)
{
I i=p->index.indiv.i;
I j=p->index.indiv.j;
I k=p->index.indiv.k;
I l=p->index.indiv.l;
add_unique(i,k,j,l,p->elem);
add_unique(i,k,l,j,-p->elem);
}
}
}//namespace
//TODO:
//implement fourindex_dense for unitary t2 symmetry types
#endif /*_fourindex_included*/
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