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jiri
2013-11-04 14:56:39 +00:00
parent a9e30620f0
commit 80fe44fab2
18 changed files with 505 additions and 308 deletions
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109
fourindex.h
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@@ -104,10 +104,10 @@ __attribute__((packed))
//later add symmetry of complex integrals
typedef enum {undefined_symmetry=-1,nosymmetry=0, twoelectronrealmullikan=1, twoelectronrealdirac=2, T2ijab_aces=3, antisymtwoelectronrealdirac=4, T2IjAb_aces=5} fourindexsymtype; //only permutation-nonequivalent elements are stored
typedef enum {undefined_symmetry=-1,nosymmetry=0, twoelectronrealmullikan=1, twoelectronrealdirac=2, T2ijab_aces=3, antisymtwoelectronrealdirac=4, T2IjAb_aces=5, twoelectronrealmullikanAB=6 } 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=6;
static const int fourindex_permnumbers[fourindex_n_symmetrytypes]={1,8,8,4,8,8};
static const int fourindex_n_symmetrytypes=7;
static const int fourindex_permnumbers[fourindex_n_symmetrytypes]={1,8,8,4,8,8,4};
static const int fourindex_permutations[fourindex_n_symmetrytypes][8][5]=
{
{{0,1,2,3,1}},
@@ -116,6 +116,7 @@ static const int fourindex_permutations[fourindex_n_symmetrytypes][8][5]=
{{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}},
{{0,1,2,3,1}}, //T2IjAb_aces is like nosymmetry but different index ranges
{{0,1,2,3,1},{1,0,2,3,1},{0,1,3,2,1},{1,0,3,2,1}},
};
@@ -669,6 +670,108 @@ typedef typename LA_traits<T>::normtype normtype;
//make it as a derived class in order to be able to use it in a base class context - "supermatrix" operations
template<class T, class I>
class fourindex_dense<twoelectronrealmullikanAB,T,I> : public NRMat<T> {
public:
fourindex_dense(): NRMat<T>() {};
explicit fourindex_dense(const int n): NRMat<T>(n*(n+1)/2,n*(n+1)/2) {};
fourindex_dense(const NRMat<T> &rhs): NRMat<T>(rhs) {}; //be able to convert the parent class transparently to this
fourindex_dense(const T &a, const int n): NRMat<T>(a,n*(n+1)/2,n*(n+1)/2) {};
fourindex_dense(const T *a, const int n): NRMat<T>(a,n*(n+1)/2,n*(n+1)/2) {};
//and also construct it from sparse and externally stored fourindex classes
//it seems not possible to nest template<class I> just for the two constructors
fourindex_dense(const fourindex<I,T> &rhs);
fourindex_dense(const fourindex_ext<I,T> &rhs);
T& operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l);
const T& operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l) const;
void resize(const int n) {(*this).NRMat<T>::resize(n*(n+1)/2,n*(n+1)/2);};
void putext(int f, T thr=1e-15);
int nbas() const {return (int)std::sqrt(2*(*this).nrows());};
};
template<class T, class I>
void fourindex_dense<twoelectronrealmullikanAB,T,I>::putext(int f, T thr)
{
T y;
for(int i=1; i<=nbas(); ++i) for(int j=1; j<=i; ++j)
for(int k=1; k<=nbas(); ++k) for(int l=1; l<=k; ++l)
if((y=abs((*this)(i,j,k,l))) > thr)
{
matel4stored<I,T> x;
x.elem= y;
x.index.indiv.i=i;
x.index.indiv.j=j;
x.index.indiv.k=k;
x.index.indiv.l=l;
if(sizeof(matel4stored<I,T>) != write(f,&x,sizeof(matel4stored<I,T>)) )
laerror("write error in putext");
}
}
template<class T, class I>
fourindex_dense<twoelectronrealmullikanAB,T,I>::fourindex_dense(const fourindex<I,T> &rhs) : NRMat<T>((T)0,rhs.size()*(rhs.size()+1)/2,rhs.size()*(rhs.size()+1)/2)
{
if(rhs.getsymmetry() != twoelectronrealmullikanAB ) laerror("fourindex_dense symmetry mismatch");
typename fourindex<I,T>::iterator p;
#ifdef DEBUG
unsigned int IJ = SMat_index_1(p->index.indiv.i,p->index.indiv.j);
unsigned int KL = SMat_index_1(p->index.indiv.k,p->index.indiv.l);
if (IJ<0 || IJ>=(unsigned int)NRMat<T>::nn || KL<0 || KL>=(unsigned int)NRMat<T>::mm) laerror("fourindex_dense index out of range in constructor");
#endif
for(p=rhs.begin(); p!= rhs.end(); ++p) (*this)(p->index.indiv.i,p->index.indiv.j,p->index.indiv.k,p->index.indiv.l) = p->elem;
}
template<class T, class I>
fourindex_dense<twoelectronrealmullikanAB,T,I>::fourindex_dense(const fourindex_ext<I,T> &rhs) : NRMat<T>((T)0,rhs.size()*(rhs.size()+1)/2,rhs.size()*(rhs.size()+1)/2)
{
if(rhs.getsymmetry() != twoelectronrealmullikanAB ) laerror("fourindex_dense symmetry mismatch");
typename fourindex_ext<I,T>::iterator p;
for(p=rhs.begin(); p!= rhs.end(); ++p)
{
#ifdef DEBUG
unsigned int IJ = SMat_index_1(p->index.indiv.i,p->index.indiv.j);
unsigned int KL = SMat_index_1(p->index.indiv.k,p->index.indiv.l);
if (IJ<0 || IJ>=(unsigned int)NRMat<T>::nn || KL<0 || KL>=(unsigned int)NRMat<T>::mm) laerror("fourindex_dense index out of range in constructor");
#endif
(*this)(p->index.indiv.i,p->index.indiv.j ,p->index.indiv.k,p->index.indiv.l) = p->elem;
}
}
template<class T, class DUMMY>
T& fourindex_dense<twoelectronrealmullikanAB,T,DUMMY>::operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l)
{
int I = SMat_index_1(i,j);
int J = SMat_index_1(k,l);
//I,J act as indices of a NRmat
#ifdef DEBUG
if (*NRMat<T>::count != 1) laerror("lval (i,j,k,l) with count > 1 in fourindex_dense");
if (I<0 || I>=NRMat<T>::nn || J<0 || J>=NRMat<T>::mm) laerror("fourindex_dense index out of range");
if (!NRMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
return NRMat<T>::operator()(I,J);
}
template<class T, class DUMMY>
const T& fourindex_dense<twoelectronrealmullikanAB,T,DUMMY>::operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l) const
{
int I = SMat_index_1(i,j);
int J = SMat_index_1(k,l);
//I,J act as indices of a NRSmat
#ifdef DEBUG
if (I<0 || I>=NRMat<T>::nn || J<0 || J>=NRMat<T>::mm) laerror("fourindex_dense index out of range");
if (!NRMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
return NRMat<T>::operator()(I,J);
}
////////////////////
template<class T, class I>
class fourindex_dense<twoelectronrealmullikan,T,I> : public NRSMat<T> {
public:
fourindex_dense(): NRSMat<T>() {};