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jiri 2006-04-03 19:56:20 +00:00
parent 8f0db3ce95
commit 6921ce48cf
1 changed files with 40 additions and 40 deletions
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80
fourindex.h
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@ -39,18 +39,48 @@ struct matel4stored
};
typedef enum {undefined_symmetry=-1,nosymmetry=0, twoelectronrealmullikan=1, twoelectronrealdirac=2, T2ijab_real=3} fourindexsymtype; //only permutation-nonequivalent elements are stored
//later add symmetry of complex integrals
typedef enum {undefined_symmetry=-1,nosymmetry=0, twoelectronrealmullikan=1, twoelectronrealdirac=2, T2ijab_real=3, antisymtwoelectronrealmullikan=4,antisymtwoelectronrealdirac=5} 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=4;
static const int fourindex_permnumbers[fourindex_n_symmetrytypes]={1,8,8,4};
static const int fourindex_permutations[fourindex_n_symmetrytypes][8][5]=
static const int fourindex_n_symmetrytypes=6;
static const int fourindex_permnumbers[fourindex_n_symmetrytypes]={1,8,8,4,16,16};
static const int fourindex_permutations[fourindex_n_symmetrytypes][16][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}},
{{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}}
{{0,1,2,3,1},{1,0,2,3,-1},{0,1,3,2,-1},{1,0,3,2,1}},
{{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}, {0,3,2,1,-1}, {1,3,2,0,-1}, {0,2,3,1,-1}, {1,2,3,1,-1}, {2,1,0,3,-1}, {3,1,0,2,-1}, {2,0,1,3,-1}, {3,0,1,2,-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}, {0,1,3,2,-1},{2,1,3,0,-1},{0,3,1,2,-1},{2,3,1,0,-1},{1,0,2,3,-1},{3,0,2,1,-1},{1,2,0,3,-1},{3,2,0,1,-1}},
};
template <class I, class T>
void symmetry_faktor(const fourindexsymtype symmetry,const union packed_index<I> &index, T &elem)
{
switch(symmetry)
{
case antisymtwoelectronrealmullikan: //in case of antisymmetry it will vanish anyway, first two conditions apply the same
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 antisymtwoelectronrealdirac: //in case of antisymmetry it will vanish anyway, first two conditions apply the same
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_real: break; //result will automatically vanish due to generated antisymmetry; i!=a from principle
case nosymmetry: break;
default: laerror("illegal symmetry in piterator");
}
}
template <class I, class T>
class fourindex {
protected:
@ -97,24 +127,9 @@ public:
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 by possibly equal indices
//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
switch(symmetry)
{
case twoelectronrealmullikan:
if(p->index.indiv.i==p->index.indiv.j) my.elem*=.5;
if(p->index.indiv.k==p->index.indiv.l) my.elem*=.5;
if(p->index.indiv.i==p->index.indiv.k && p->index.indiv.j==p->index.indiv.l) my.elem*=.5;
break;
case twoelectronrealdirac:
if(p->index.indiv.i==p->index.indiv.k) my.elem*=.5;
if(p->index.indiv.j==p->index.indiv.l) my.elem*=.5;
if(p->index.indiv.i==p->index.indiv.j && p->index.indiv.k==p->index.indiv.l) my.elem*=.5;
break;
case T2ijab_real: break; //result will automatically vanish due to antisymmetry
case nosymmetry: break;
default: laerror("illegal symmetry in piterator");
}
symmetry_faktor(symmetry, p->index, my.elem);
};
public:
piterator() {};
@ -232,24 +247,9 @@ public:
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];
//now treat the redundancy by possibly equal indices
//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
switch(base->symmetry)
{
case twoelectronrealmullikan:
if(it->index.indiv.i==it->index.indiv.j) my.elem*=.5;
if(it->index.indiv.k==it->index.indiv.l) my.elem*=.5;
if(it->index.indiv.i==it->index.indiv.k && it->index.indiv.j==it->index.indiv.l) my.elem*=.5;
break;
case twoelectronrealdirac:
if(it->index.indiv.i==it->index.indiv.k) my.elem*=.5;
if(it->index.indiv.j==it->index.indiv.l) my.elem*=.5;
if(it->index.indiv.i==it->index.indiv.j && it->index.indiv.k==it->index.indiv.l) my.elem*=.5;
break;
case T2ijab_real: break; //result will automatically vanish due to antisymmetry
case nosymmetry: break;
default: laerror("illegal symmetry in piterator");
}
symmetry_faktor(base->symmetry, it->index, my.elem);
};
public:
piterator() {};