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bugfixes in fourindex

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jiri committed 2026-10-29 21:51:19 +01:00
1 parent 22e3d2fb63
commit 8e82597927
1 file changed
+26 -7
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fourindex.h
+26 -7
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@@ -181,16 +181,30 @@ void symmetry_faktor(const fourindexsymtype symmetry,const union packed_index<I>
{
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;
case twoelectronrealmullikanreducedsymAA: //the element occurs 1+m times, m = number of nontrivial permutations leaving the indices unchanged (0, 1 or 3)
{
int m=(index.indiv.i==index.indiv.j && index.indiv.k==index.indiv.l)
+(index.indiv.i==index.indiv.k && index.indiv.j==index.indiv.l)
+(index.indiv.i==index.indiv.l && index.indiv.j==index.indiv.k);
if(m) elem /= (T)(1+m);
}
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 antisymtwoelectronrealdirac: //i==j or k==l: element vanishes by antisymmetry
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 antisymtwoelectronrealdiracAB:
if(index.indiv.i==index.indiv.k && index.indiv.j==index.indiv.l) elem*=.5;
break;
case twoelectronrealmullikanAB:
if(index.indiv.i==index.indiv.j) elem*=.5;
if(index.indiv.k==index.indiv.l) elem*=.5;
break;
case T2ijab_unitary: break; //all index coincidences make the element vanish due to the generated (anti)symmetry
case T2IjAb_unitary: break; //the same
case twoelectronrealmullikan:
if(index.indiv.i==index.indiv.j) elem*=.5;
if(index.indiv.k==index.indiv.l) elem*=.5;
@@ -429,7 +443,8 @@ public:
//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
//the buffer is page-aligned and its size a multiple of the page and block size, as O_DIRECT requires;
//tested on linux 6.6 / ext4 in 2026 (bugtests/tensor/Q25.cc), also for a file size not a multiple of the block
template <class I, class T>
class fourindex_ext {
@@ -765,6 +780,8 @@ 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(symmetry==undefined_symmetry && !list) symmetry=rhs.symmetry; //empty object adopts the symmetry
if(symmetry!=rhs.symmetry) laerror("incompatible symmetries for +=");
if(!count) {count=new int; *count=1; list=NULL;}
else copyonwrite();
register matel4<I,T> *l=rhs.list;
@@ -780,6 +797,8 @@ 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(symmetry==undefined_symmetry && !list) symmetry=rhs.symmetry; //empty object adopts the symmetry
if(symmetry!=rhs.symmetry) laerror("incompatible symmetries for join");
if(*rhs.count!=1) laerror("shared rhs in join()");
if(!count) {count=new int; *count=1; list=NULL;}
else copyonwrite();