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jiri 2006-04-06 03:45:50 +00:00
parent 226f89425d
commit 50c278e48c
1 changed files with 17 additions and 13 deletions
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30
fourindex.h
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@ -77,7 +77,7 @@ switch(symmetry)
break; break;
case T2ijab_real: break; //result will automatically vanish due to generated antisymmetry; i!=a from principle case T2ijab_real: break; //result will automatically vanish due to generated antisymmetry; i!=a from principle
case nosymmetry: break; case nosymmetry: break;
default: laerror("illegal symmetry in piterator"); default: laerror("illegal symmetry");
} }
} }
@ -155,7 +155,8 @@ public:
inline int getcount() const {return count?*count:0;} inline int getcount() const {return count?*count:0;}
fourindex & operator=(const fourindex &rhs); fourindex & operator=(const fourindex &rhs);
fourindex & operator+=(const fourindex &rhs); fourindex & operator+=(const fourindex &rhs);
inline void setsymmetry(fourindexsymtype s) {symmetry=s;} void setsymmetry(fourindexsymtype s) {symmetry=s;}
fourindexsymtype getsymmetry() const {return symmetry;}
fourindex & join(fourindex &rhs); //more efficient +=, rhs will be emptied fourindex & join(fourindex &rhs); //more efficient +=, rhs will be emptied
inline ~fourindex(); inline ~fourindex();
inline matel4<I,T> *getlist() const {return list;} inline matel4<I,T> *getlist() const {return list;}
@ -193,24 +194,25 @@ protected:
I nn; I nn;
//methods //methods
void tryread() void tryread() const
{ {
current=NULL; const_cast<fourindex_ext<I,T> *>(this)->current=NULL;
ssize_t r=read(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");} if(r<0) {perror("read error"); laerror("read error in fourindex_ext");}
if(r%sizeof(matel4stored<I,T>)) laerror("read inconsistency in fourindex_ext"); if(r%sizeof(matel4stored<I,T>)) laerror("read inconsistency in fourindex_ext");
nread= r/sizeof(matel4stored<I,T>); const_cast<fourindex_ext<I,T> *>(this)->nread = r/sizeof(matel4stored<I,T>);
if(nread) current=buffer; if(nread) const_cast<fourindex_ext<I,T> *>(this)->current=buffer;
} }
void next() { if(current && (unsigned int) (++current - buffer) >=nread) tryread(); } void next() const { if(current && (unsigned int) (++ const_cast<fourindex_ext<I,T> *>(this)->current - buffer) >=nread) tryread(); }
bool eof() {return !current;}; bool eof() const {return !current;};
public: public:
fourindex_ext(const int file, const fourindexsymtype s=undefined_symmetry, const I n=0, const unsigned int b=256) :current(NULL),fd(file),bufsize(b),nread(0),symmetry(s),nn(n) {buffer = new matel4stored<I,T>[bufsize]; } fourindex_ext(const int file, const fourindexsymtype s=undefined_symmetry, const I n=0, const unsigned int b=256) :current(NULL),fd(file),bufsize(b),nread(0),symmetry(s),nn(n) {buffer = new matel4stored<I,T>[bufsize]; }
~fourindex_ext() {if(buffer) delete[] buffer;} ~fourindex_ext() {if(buffer) delete[] buffer;}
void setsymmetry(fourindexsymtype s) {symmetry=s;}; void setsymmetry(fourindexsymtype s) {symmetry=s;};
void rewind() {if(0!=lseek(fd,0L,SEEK_SET)) {perror("seek error"); laerror("cannot seek in fourindex_ext");} }; fourindexsymtype getsymmetry() const {return symmetry;}
void rewind() const {if(0!=lseek(fd,0L,SEEK_SET)) {perror("seek error"); laerror("cannot seek in fourindex_ext");} };
inline I size() const {return nn;} 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 //iterator and permute-iterator are both implemented as poiters to the original class, using private functions of this class
@ -219,10 +221,10 @@ public:
//iterator //iterator
typedef class iterator { typedef class iterator {
private: private:
fourindex_ext *base; const fourindex_ext *base;
public: public:
iterator() {}; iterator() {};
iterator(fourindex_ext *p): base(p) {}; iterator(const fourindex_ext *p): base(p) {};
~iterator() {}; ~iterator() {};
bool operator!=(const iterator &rhs) const {return base!=rhs.base;} //should only be used for comparison with end() 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++() {if(base) base->next(); if(base->eof()) base=NULL; return *this;}
@ -231,7 +233,7 @@ public:
const matel4stored<I,T> & operator*() const {return *base->current;} const matel4stored<I,T> & operator*() const {return *base->current;}
bool notNULL() const {return base;} bool notNULL() const {return base;}
}; };
iterator begin() {rewind(); tryread(); if(!eof()) return this; else return NULL;} iterator begin() const {rewind(); tryread(); if(!eof()) return this; else return NULL;}
iterator end() const {return iterator(NULL);} iterator end() const {return iterator(NULL);}
//piterator ... iterate over all allowed permutations; conveniently expressed via the basic iterator which does the block-buffering //piterator ... iterate over all allowed permutations; conveniently expressed via the basic iterator which does the block-buffering
@ -544,6 +546,7 @@ public:
template<class T, class I> template<class T, class I>
fourindex_dense<twoelectronrealmullikan,T,I>::fourindex_dense<twoelectronrealmullikan,T,I>(const fourindex<I,T> &rhs) : NRSMat<T>((T)0,rhs.size()*(rhs.size()+1)/2) fourindex_dense<twoelectronrealmullikan,T,I>::fourindex_dense<twoelectronrealmullikan,T,I>(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; typename fourindex<I,T>::iterator p;
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; 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;
} }
@ -551,6 +554,7 @@ for(p=rhs.begin(); p!= rhs.end(); ++p) (*this)(p->index.indiv.i,p->index.indiv.j
template<class T, class I> template<class T, class I>
fourindex_dense<twoelectronrealmullikan,T,I>::fourindex_dense<twoelectronrealmullikan,T,I>(const fourindex_ext<I,T> &rhs) : NRSMat<T>((T)0,rhs.size()*(rhs.size()+1)/2) fourindex_dense<twoelectronrealmullikan,T,I>::fourindex_dense<twoelectronrealmullikan,T,I>(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; typename fourindex_ext<I,T>::iterator p;
for(p=rhs.begin(); p!= rhs.end(); ++p) (*this)(p->index.indiv.i,p->index.indiv.j 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; ,p->index.indiv.k,p->index.indiv.l) = p->elem;
@ -566,7 +570,7 @@ unsigned long J = k>l? k*(k-1)/2+l-1 : l*(l-1)/2+k-1;
//I,J act as indices of a NRSmat //I,J act as indices of a NRSmat
#ifdef DEBUG #ifdef DEBUG
if (*count != 1) laerror("lval (i,j,k,l) with count > 1 in fourindex_dense"); if (*count != 1) laerror("lval (i,j,k,l) with count > 1 in fourindex_dense");
if (I<0 || I>=nn || J<0 || J>=nn) laerror("fourindex_dense index out of range"); if (I<0 || I>=(unsigned long)nn || J<0 || J>=(unsigned long)nn) laerror("fourindex_dense index out of range");
if (!v) laerror("access to unallocated fourindex_dense"); if (!v) laerror("access to unallocated fourindex_dense");
#endif #endif
return I>=J ? v[I*(I+1)/2+J] : v[J*(J+1)/2+I]; return I>=J ? v[I*(I+1)/2+J] : v[J*(J+1)/2+I];