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jiri 2005-12-08 13:03:07 +00:00
parent 989bee7503
commit a5015f5c3c
1 changed files with 4 additions and 1 deletions
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5
fourindex.h
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@ -81,6 +81,7 @@ public:
my.index.packed[i] = p->index.packed[fourindex_permutations[symmetry][permindex][i]]; my.index.packed[i] = p->index.packed[fourindex_permutations[symmetry][permindex][i]];
my.elem = p->elem * fourindex_permutations[symmetry][permindex][4]; my.elem = p->elem * fourindex_permutations[symmetry][permindex][4];
//now treat the redundancy by possibly equal indices //now treat the redundancy by possibly equal indices
//if the processing of individual term becomes very costly, an alternative would be to screen permutations yielding identical result
switch(symmetry) switch(symmetry)
{ {
case twoelectronrealmullikan: case twoelectronrealmullikan:
@ -109,9 +110,11 @@ public:
piterator operator++(int) {laerror("postincrement not possible on permute-iterator");} piterator operator++(int) {laerror("postincrement not possible on permute-iterator");}
bool operator==(const piterator &rhs) const {return p==rhs.p && (!p || permindex==rhs.permindex);} bool operator==(const piterator &rhs) const {return p==rhs.p && (!p || permindex==rhs.permindex);}
bool operator!=(const piterator &rhs) const {return p!=rhs.p || p && rhs.p && permindex!=rhs.permindex;} bool operator!=(const piterator &rhs) const {return p!=rhs.p || p && rhs.p && permindex!=rhs.permindex;}
bool end(void) {return !p;}
bool notend(void) {return p;}
}; };
piterator pbegin() const {return piterator(*this);} piterator pbegin() const {return piterator(*this);}
piterator pend() const {return piterator(NULL);} piterator pend() const {return piterator(NULL);}//deprecated, inefficient
//constructors etc. //constructors etc.
inline fourindex() :nn(0),count(NULL),list(NULL) {}; inline fourindex() :nn(0),count(NULL),list(NULL) {};