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jiri 2005-12-08 10:35:50 +00:00
parent c8e86a2b47
commit 84798008e9
1 changed files with 40 additions and 3 deletions
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43
fourindex.h
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@ -22,7 +22,17 @@ struct matel4
packedindex index;
};
typedef enum {nosymmetry=0, twoelectronreal=1, twoelectroncomplex=2, twobodyantisym=3} fourindexsymtype; //if twoelectron, only permutation-nonequivalent elements are stored
typedef enum {nosymmetry=0, twoelectronrealmullikan=1, twoelectronrealdirac=2, T2ijab_real=3} fourindexsymtype; //if twoelectron, 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=4;
static const int fourindex_permnumbers[fourindex_n_symmetrytypes]={0,7,7,3};
static const int fourindex_permutations[fourindex_n_symmetrytypes][8][5]=
{
{{0,1,2,3,1},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0}},
{{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}},
{{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}},
{{0,1,2,3,1},{1,0,2,3,-1},{0,1,3,2,-1},{1,0,3,2,1},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0}}
};
template <class I, class T>
class fourindex {
@ -43,8 +53,8 @@ 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;}
bool operator==(const iterator &rhs) const {return p==rhs.p;}
bool operator!=(const iterator &rhs) const {return p!=rhs.p;}
iterator operator++() {return p=p->next;}
iterator operator++(int) {matel4<I,T> *q=p; p=p->next; return q;}
matel4<I,T> & operator*() const {return *p;}
@ -53,6 +63,33 @@ public:
iterator begin() const {return list;}
iterator end() const {return NULL;}
//permiterator ... iterates also over all permutations, with a possibly scaled matrix element or skips permutations yielding equivalent result
//has to take into account the symmetry type of the fourindex
typedef class piterator {
private:
matel4<I,T> *p;
matel4<I,T> my;
int permindex;
void setup(void)
{
switch (symmetry) {
case twoelectronreal:
break;
default: laerror("piterator not supported for this symmetry type yet");
}
};
public:
piterator() {};
~piterator() {};
piterator(matel4<I,T> *list): p(list),permindex(0) {setup();};
piterator operator++() {}
piterator operator++(int) {laerror("postincrement not possible on permute-iterator");}
bool operator==(const piterator &rhs) const {return p==rhs.p && permindex==rhs.permindex;}
bool operator!=(const piterator &rhs) const {return p!=rhs.p || permindex!=rhs.permindex;}
};
piterator pbegin() const {return list;}
piterator pend() const {return NULL;}
//constructors etc.
inline fourindex() :nn(0),count(NULL),list(NULL) {};
inline fourindex(const I n) :nn(n),count(new int(1)),list(NULL) {};