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jiri 2008-06-17 15:01:37 +00:00
parent f5796068ec
commit 61769dd767
2 changed files with 23 additions and 6 deletions
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12
fourindex.h
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@ -716,12 +716,12 @@ if (IJ<0 || IJ>=(unsigned int)NRSMat<T>::nn || KL<0 || KL>=(unsigned int)NRSMat<
template<class T, class DUMMY> template<class T, class DUMMY>
T& fourindex_dense<twoelectronrealmullikan,T,DUMMY>::operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l) T& fourindex_dense<twoelectronrealmullikan,T,DUMMY>::operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l)
{ {
unsigned int I = SMat_index_1(i,j); int I = SMat_index_1(i,j);
unsigned int J = SMat_index_1(k,l); int J = SMat_index_1(k,l);
//I,J act as indices of a NRSmat //I,J act as indices of a NRSmat
#ifdef DEBUG #ifdef DEBUG
if (*NRSMat<T>::count != 1) laerror("lval (i,j,k,l) with count > 1 in fourindex_dense"); if (*NRSMat<T>::count != 1) laerror("lval (i,j,k,l) with count > 1 in fourindex_dense");
if (I<0 || I>=(unsigned int)NRSMat<T>::nn || J<0 || J>=(unsigned int)NRSMat<T>::nn) laerror("fourindex_dense index out of range"); if (I<0 || I>=NRSMat<T>::nn || J<0 || J>=NRSMat<T>::nn) laerror("fourindex_dense index out of range");
if (!NRSMat<T>::v) laerror("access to unallocated fourindex_dense"); if (!NRSMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif #endif
return NRSMat<T>::v[SMat_index(I,J)]; return NRSMat<T>::v[SMat_index(I,J)];
@ -731,11 +731,11 @@ return NRSMat<T>::v[SMat_index(I,J)];
template<class T, class DUMMY> template<class T, class DUMMY>
const T& fourindex_dense<twoelectronrealmullikan,T,DUMMY>::operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l) const const T& fourindex_dense<twoelectronrealmullikan,T,DUMMY>::operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l) const
{ {
unsigned int I = SMat_index_1(i,j); int I = SMat_index_1(i,j);
unsigned int J = SMat_index_1(k,l); int J = SMat_index_1(k,l);
//I,J act as indices of a NRSmat //I,J act as indices of a NRSmat
#ifdef DEBUG #ifdef DEBUG
if (I<0 || I>=(unsigned int)NRSMat<T>::nn || J<0 || J>=(unsigned int)NRSMat<T>::nn) laerror("fourindex_dense index out of range"); if (I<0 || I>=NRSMat<T>::nn || J<0 || J>=NRSMat<T>::nn) laerror("fourindex_dense index out of range");
if (!NRSMat<T>::v) laerror("access to unallocated fourindex_dense"); if (!NRSMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif #endif
return NRSMat<T>::v[SMat_index(I,J)]; return NRSMat<T>::v[SMat_index(I,J)];

17
smat.h
View File

@ -336,6 +336,23 @@ inline T SMat_index_1ilej(T i, T j)
return j*(j-1)/2+i-1; return j*(j-1)/2+i-1;
} }
//indexing for antisymmetric matrix (used by fourindex)
template<typename T>
inline T ASMat_index(T i, T j)
{
if(i==j) return -1;
return (i>j) ? i*(i-1)/2+j : j*(j-1)/2+i;
}
template<typename T>
inline T ASMat_index_1(T i, T j)
{
if(i==j) return -1;
return (i>j)? (i-2)*(i-1)/2+j-1 : (j-2)*(j-1)/2+i-1;
}
// access the element, 2-dim array case // access the element, 2-dim array case
template <typename T> template <typename T>